1@<TRIPOS>MOLECULE 2AGLYSL01 3 10 9 1 0 0 4SMALL 5USER_CHARGES 6@<TRIPOS>ATOM 7 1 C1 -1.6234 1.6965 8.8431 C.3 1 AGLY 0.3310 8 2 C2 -1.5438 0.1710 8.8960 C.2 1 AGLY 0.6590 9 3 H1 -1.5827 1.7640 6.8094 H 1 AGLY 0.3600 10 4 H3 -0.1271 1.8630 7.4736 H 1 AGLY 0.3600 11 5 H5 -2.6707 1.9987 8.9343 H 1 AGLY 0.0000 12 6 H6 -1.0462 2.1092 9.6756 H 1 AGLY 0.0000 13 7 H7 -2.3655 0.3289 10.6732 H 1 AGLY 0.5000 14 8 N1 -1.0818 2.2182 7.5784 N.3 1 AGLY -0.9900 15 9 O5 -2.0344 -0.3437 10.0478 O.3 1 AGLY -0.6500 16 10 O6 -1.0893 -0.5326 8.0048 O.2 1 AGLY -0.5700 17@<TRIPOS>BOND 18 1 1 2 1 19 2 1 5 1 20 3 1 6 1 21 4 1 8 1 22 5 2 9 1 23 6 2 10 2 24 7 3 8 1 25 8 4 8 1 26 9 7 9 1 27@<TRIPOS>SUBSTRUCTURE 28 1 AGLY 1 29@<TRIPOS>COMMENT 30COMMENT AMMONIUM GLYCINIUM SULFATE (NEUTRON STUDY) PEPSEQ A=1 GLY 31@<TRIPOS>MOLECULE 32AMHTAR01 33 15 14 1 0 0 34SMALL 35USER_CHARGES 36@<TRIPOS>ATOM 37 1 O1 6.0329 4.1505 3.0521 O.3 1 CHGB -0.6500 38 2 O2 6.0663 6.3454 3.3434 O.2 1 CHGB -0.5700 39 3 O3 3.3628 6.5809 2.4858 O.3 1 CHGB -0.6800 40 4 O4 3.0917 4.7690 4.8310 O.3 1 CHGB -0.6800 41 5 O5 1.4779 4.5967 1.7561 O.2 1 CHGB -0.9000 42 6 O6 0.9232 3.6514 3.7696 O.3 1 CHGB -0.9000 43 7 C1 5.4114 5.3557 3.0467 C.2 1 CHGB 0.6590 44 8 C2 3.9637 5.2827 2.5659 C.3 1 CHGB 0.3410 45 9 C3 3.1574 4.3301 3.4494 C.3 1 CHGB 0.1740 46 10 C4 1.7124 4.1626 2.9176 C.2 1 CHGB 0.9060 47 11 H1 4.0141 4.9060 1.5362 H 1 CHGB 0.0000 48 12 H2 3.6146 3.3340 3.4620 H 1 CHGB 0.0000 49 13 H3 2.4715 6.3966 2.1130 H 1 CHGB 0.4000 50 14 H4 2.1962 4.4581 5.1047 H 1 CHGB 0.4000 51 15 H5 6.9144 4.3825 3.4068 H 1 CHGB 0.5000 52@<TRIPOS>BOND 53 1 1 7 1 54 2 1 15 1 55 3 2 7 2 56 4 3 8 1 57 5 3 13 1 58 6 4 9 1 59 7 4 14 1 60 8 5 10 2 61 9 6 10 1 62 10 7 8 1 63 11 8 9 1 64 12 8 11 1 65 13 9 10 1 66 14 9 12 1 67@<TRIPOS>SUBSTRUCTURE 68 1 CHGB 1 69@<TRIPOS>COMMENT 70COMMENT AMMONIUM HYDROGEN D-TARTRATE (REDETERMINATION OF VAN BOMMEL 71@<TRIPOS>MOLECULE 72AMPTRB10 73 25 26 1 0 0 74SMALL 75USER_CHARGES 76@<TRIPOS>ATOM 77 1 N1 -8.1919 -2.5996 15.5208 N.2 1 AMPT -0.1790 78 2 C2 -7.3473 -2.9481 16.4744 C.2 1 AMPT 0.7710 79 3 N2 -7.0280 -2.0314 17.4497 N.3 1 AMPT -0.9000 80 4 N3 -6.8030 -4.1635 16.5533 N.2 1 AMPT -0.6200 81 5 C4 -7.1510 -5.0414 15.5932 C.2 1 AMPT 0.4100 82 6 N4 -6.4861 -6.2649 15.6298 N.3 1 AMPT -0.9000 83 7 C41 -8.0373 -4.7460 14.5496 C.2 1 AMPT 0.3100 84 8 N5 -8.3988 -5.6364 13.5890 N.2 1 AMPT -0.6200 85 9 C6 -9.2723 -5.2287 12.6323 C.2 1 AMPT 0.1665 86 10 C61 -9.6407 -6.2351 11.5828 C.3 1 AMPT 0.1435 87 11 C7 -9.7914 -3.9347 12.6414 C.2 1 AMPT 0.1665 88 12 C71 -10.7592 -3.4605 11.5968 C.3 1 AMPT 0.1435 89 13 N8 -9.4417 -3.0372 13.6053 N.2 1 AMPT -0.6200 90 14 C81 -8.5630 -3.4458 14.5572 C.2 1 AMPT 0.6710 91 15 H1 -8.6125 -1.6818 15.5170 H 1 AMPT 0.4570 92 16 H21 -6.8787 -1.0653 17.1879 H 1 AMPT 0.4000 93 17 H22 -6.2924 -2.3987 18.0542 H 1 AMPT 0.4000 94 18 H41 -5.9528 -6.4036 16.4824 H 1 AMPT 0.4000 95 19 H42 -7.0594 -7.0612 15.3599 H 1 AMPT 0.4000 96 20 H61 -10.7172 -6.4303 11.6018 H 1 AMPT 0.0000 97 21 H62 -9.1241 -7.1845 11.7587 H 1 AMPT 0.0000 98 22 H63 -9.3526 -5.8752 10.5905 H 1 AMPT 0.0000 99 23 H71 -11.0461 -2.4197 11.7801 H 1 AMPT 0.0000 100 24 H72 -11.6693 -4.0677 11.6153 H 1 AMPT 0.0000 101 25 H73 -10.3048 -3.5133 10.6028 H 1 AMPT 0.0000 102@<TRIPOS>BOND 103 1 1 15 1 104 2 1 14 2 105 3 1 2 am 106 4 2 4 2 107 5 2 3 am 108 6 3 17 1 109 7 3 16 1 110 8 4 5 1 111 9 5 7 2 112 10 5 6 1 113 11 6 19 1 114 12 6 18 1 115 13 7 14 1 116 14 7 8 1 117 15 8 9 2 118 16 9 11 1 119 17 9 10 1 120 18 10 22 1 121 19 10 21 1 122 20 10 20 1 123 21 11 13 2 124 22 11 12 1 125 23 12 25 1 126 24 12 24 1 127 25 12 23 1 128 26 13 14 am 129@<TRIPOS>SUBSTRUCTURE 130 1 AMPT 1 131@<TRIPOS>COMMENT 132COMMENT 2,4-DIAMINO-6,7-DIMETHYLPTERIDINE HYDROCHLORIDE MONOHYDRATE 133@<TRIPOS>MOLECULE 134ARGIND11 135 26 25 1 0 0 136SMALL 137USER_CHARGES 138@<TRIPOS>ATOM 139 1 C1 -9.4236 -3.9134 16.1526 C.2 1 ARGI 0.9060 140 2 C2 -7.8705 -3.8619 16.1247 C.3 1 ARGI 0.1640 141 3 C3 -7.3587 -3.4410 14.7361 C.3 1 ARGI 0.0000 142 4 C4 -7.5729 -4.4157 13.5579 C.3 1 ARGI 0.0000 143 5 C5 -8.8860 -4.2251 12.7890 C.3 1 ARGI 0.3276 144 6 C6 -11.2501 -4.1623 13.5988 C.2 1 ARGI 1.2000 145 7 H1 -7.9647 -5.8794 16.1666 H 1 ARGI 0.3600 146 8 H3 -7.5456 -3.1159 16.8598 H 1 ARGI 0.0000 147 9 H4 -7.4554 -5.2638 17.5407 H 1 ARGI 0.3600 148 10 H6 -7.7736 -2.4595 14.4740 H 1 ARGI 0.0000 149 11 H7 -6.2742 -3.2886 14.8304 H 1 ARGI 0.0000 150 12 H9 -6.7611 -4.2348 12.8412 H 1 ARGI 0.0000 151 13 H10 -7.4716 -5.4570 13.8808 H 1 ARGI 0.0000 152 14 H12 -9.0173 -3.1655 12.5477 H 1 ARGI 0.0000 153 15 H13 -8.8454 -4.7980 11.8571 H 1 ARGI 0.0000 154 16 H14 -9.8566 -5.3053 14.3719 H 1 ARGI 0.4500 155 17 H15 -11.0819 -3.0491 11.8990 H 1 ARGI 0.4500 156 18 H16 -12.5789 -2.8604 12.7633 H 1 ARGI 0.4500 157 19 H17 -11.5793 -4.8989 15.4167 H 1 ARGI 0.4500 158 20 H18 -12.9222 -4.0055 14.7891 H 1 ARGI 0.4500 159 21 N1 -7.3046 -5.1800 16.5326 N.3 1 ARGI -0.9900 160 22 N2 -11.6823 -3.3087 12.6644 N.3 1 ARGI -0.9667 161 23 N3 -10.0324 -4.7112 13.5460 N.2 1 ARGI -0.8443 162 24 N4 -12.0658 -4.4933 14.5978 N.3 1 ARGI -0.9667 163 25 O1 -9.9392 -5.0804 16.0320 O.2 1 ARGI -0.9000 164 26 O3 -10.0474 -2.8208 16.1127 O.3 1 ARGI -0.9000 165@<TRIPOS>BOND 166 1 1 26 1 167 2 1 25 2 168 3 1 2 1 169 4 2 21 1 170 5 2 8 1 171 6 2 3 1 172 7 3 11 1 173 8 3 10 1 174 9 3 4 1 175 10 4 13 1 176 11 4 12 1 177 12 4 5 1 178 13 5 23 1 179 14 5 15 1 180 15 5 14 1 181 16 6 24 am 182 17 6 23 2 183 18 6 22 am 184 19 7 21 1 185 20 9 21 1 186 21 16 23 1 187 22 17 22 1 188 23 18 22 1 189 24 19 24 1 190 25 20 24 1 191@<TRIPOS>SUBSTRUCTURE 192 1 ARGI 1 193@<TRIPOS>COMMENT 194COMMENT L-ARGININE DIHYDRATE (NEUTRON STUDY) PEPSEQ A=1 ARG 195@<TRIPOS>MOLECULE 196BAOXLM01 197 6 5 1 0 0 198SMALL 199USER_CHARGES 200@<TRIPOS>ATOM 201 1 O1 -8.4475 -5.5931 13.3076 O.2 1 CHGB -0.9000 202 2 O2 -9.3541 -5.5931 15.4096 O.3 1 CHGB -0.9000 203 3 C1 -8.9008 -5.0134 14.3586 C.2 1 CHGB 0.8000 204 4 C1F -8.9008 -3.4541 14.3586 C.2 1 CHGB 0.8000 205 5 O1F -8.4475 -2.8743 13.3076 O.2 1 CHGB -0.9000 206 6 O2F -9.3541 -2.8743 15.4096 O.3 1 CHGB -0.9000 207@<TRIPOS>BOND 208 1 1 3 2 209 2 2 3 1 210 3 3 4 1 211 4 4 5 2 212 5 4 6 1 213@<TRIPOS>SUBSTRUCTURE 214 1 CHGB 1 215@<TRIPOS>COMMENT 216COMMENT BARIUM OXALATE MONOHYDRATE 217@<TRIPOS>MOLECULE 218BBSPRT10 219 24 25 1 0 0 220SMALL 221USER_CHARGES 222@<TRIPOS>ATOM 223 1 BR1 -11.7206 -8.1007 15.0551 BR 1 BBSP -0.1110 224 2 S1 -9.2362 -1.6115 11.7041 S.3 1 BBSP -0.3580 225 3 S2 -7.3421 -3.5061 16.1557 S.1 1 BBSP 1.4470 226 4 O1 -9.1295 -4.1509 12.4379 O.2 1 BBSP -0.5700 227 5 O2 -7.8958 -2.5619 17.0995 O.2 1 BBSP -0.6500 228 6 O3 -6.0663 -4.1510 16.3659 O.2 1 BBSP -0.6500 229 7 N1 -7.2304 -2.7171 14.6762 N.3 1 BBSP -0.8650 230 8 C1 -8.9510 -2.9834 12.7050 C.2 1 BBSP 0.6580 231 9 C2 -8.3961 -2.1511 13.9087 C.3 1 BBSP 0.3600 232 10 C3 -8.0751 -0.9771 12.9464 C.3 1 BBSP 0.2170 233 11 C4 -8.5537 -4.7627 15.8442 C.2 1 BBSP -0.0090 234 12 C5 -8.1675 -5.9435 15.2018 C.2 1 BBSP -0.1500 235 13 C6 -9.1177 -6.9383 14.9634 C.2 1 BBSP -0.1500 236 14 C7 -10.4369 -6.7510 15.3784 C.2 1 BBSP 0.1110 237 15 C8 -10.8172 -5.5803 16.0366 C.2 1 BBSP -0.1500 238 16 C9 -9.8718 -4.5815 16.2766 C.2 1 BBSP -0.1500 239 17 H1 -6.4251 -3.0464 14.1407 H 1 BBSP 0.4200 240 18 H2 -9.2007 -1.8904 14.6120 H 1 BBSP 0.0000 241 19 H31 -7.0365 -0.9493 12.5974 H 1 BBSP 0.0000 242 20 H32 -8.3230 0.0106 13.3475 H 1 BBSP 0.0000 243 21 H5 -7.1391 -6.0958 14.8821 H 1 BBSP 0.1500 244 22 H6 -8.8222 -7.8521 14.4536 H 1 BBSP 0.1500 245 23 H8 -11.8433 -5.4410 16.3683 H 1 BBSP 0.1500 246 24 H9 -10.1698 -3.6760 16.8011 H 1 BBSP 0.1500 247@<TRIPOS>BOND 248 1 1 14 1 249 2 2 10 1 250 3 2 8 1 251 4 3 11 1 252 5 3 7 1 253 6 3 6 2 254 7 3 5 2 255 8 4 8 2 256 9 7 17 1 257 10 7 9 1 258 11 8 9 1 259 12 9 18 1 260 13 9 10 1 261 14 10 20 1 262 15 10 19 1 263 16 11 16 1 264 17 11 12 2 265 18 12 21 1 266 19 12 13 1 267 20 13 22 1 268 21 13 14 2 269 22 14 15 1 270 23 15 23 1 271 24 15 16 2 272 25 16 24 1 273@<TRIPOS>SUBSTRUCTURE 274 1 BBSP 1 275@<TRIPOS>COMMENT 276COMMENT (S)-ALPHA-(P-BROMOBENZENESULFONAMIDO)-BETA-PROPIOTHIOLACTON 277@<TRIPOS>MOLECULE 278BEVJER10 279 24 24 1 0 0 280SMALL 281USER_CHARGES 282@<TRIPOS>ATOM 283 1 C1 -8.5626 -3.4018 13.6992 C.2 1 CHGB -0.0310 284 2 C2 -8.2870 -4.8168 13.9343 C.2 1 CHGB -0.0310 285 3 C3 -8.4006 -2.5213 12.6800 C.2 1 CHGB 0.1610 286 4 C4 -7.8420 -2.8938 11.4184 C.1 1 CHGB 0.4921 287 5 N5 -7.4410 -3.2487 10.3907 N.1 1 CHGB -0.5571 288 6 C6 -8.9419 -1.1990 12.7078 C.1 1 CHGB 0.4921 289 7 N7 -9.4476 -0.1568 12.7430 N.1 1 CHGB -0.5571 290 8 C8 -7.3061 -5.6973 13.6137 C.2 1 CHGB 0.1610 291 9 C9 -6.1483 -5.3248 12.8632 C.1 1 CHGB 0.4921 292 10 N10 -5.1967 -4.9699 12.3053 N.1 1 CHGB -0.5571 293 11 C11 -7.2482 -7.0196 14.1526 C.1 1 CHGB 0.4921 294 12 N12 -7.2032 -8.0618 14.6575 N.1 1 CHGB -0.5571 295 13 C1B -9.2053 -3.4018 15.0108 C.2 1 CHGB -0.0310 296 14 C2B -9.4809 -4.8168 14.7757 C.2 1 CHGB -0.0310 297 15 C3B -9.3673 -2.5213 16.0300 C.2 1 CHGB 0.1610 298 16 C8B -10.4618 -5.6973 15.0963 C.2 1 CHGB 0.1610 299 17 C4B -9.9259 -2.8938 17.2916 C.1 1 CHGB 0.4921 300 18 C6B -8.8260 -1.1990 16.0022 C.1 1 CHGB 0.4921 301 19 C9B -11.6196 -5.3248 15.8468 C.1 1 CHGB 0.4921 302 20 C11B -10.5197 -7.0196 14.5574 C.1 1 CHGB 0.4921 303 21 N5B -10.3269 -3.2487 18.3193 N.1 1 CHGB -0.5571 304 22 N7B -8.3203 -0.1568 15.9670 N.1 1 CHGB -0.5571 305 23 N10B -12.5713 -4.9699 16.4047 N.1 1 CHGB -0.5571 306 24 N12B -10.5647 -8.0618 14.0525 N.1 1 CHGB -0.5571 307@<TRIPOS>BOND 308 1 1 2 1 309 2 1 3 2 310 3 1 13 1 311 4 2 8 2 312 5 2 14 1 313 6 3 4 1 314 7 3 6 1 315 8 4 5 3 316 9 6 7 3 317 10 8 9 1 318 11 8 11 1 319 12 9 10 3 320 13 11 12 3 321 14 13 14 1 322 15 13 15 2 323 16 14 16 2 324 17 15 17 1 325 18 15 18 1 326 19 16 19 1 327 20 16 20 1 328 21 17 21 3 329 22 18 22 3 330 23 19 23 3 331 24 20 24 3 332@<TRIPOS>SUBSTRUCTURE 333 1 CHGB 1 334@<TRIPOS>COMMENT 335COMMENT BIS(DIMETHYLAMMONIUM) (3,4-BIS(DICYANOMETHYLENE)-1-CYCLOBUT 336@<TRIPOS>MOLECULE 337BEWCUB 338 59 61 1 0 0 339SMALL 340USER_CHARGES 341@<TRIPOS>ATOM 342 1 N1 -9.4600 -4.5425 14.5213 N.3 1 BEWC -0.3940 343 2 C2 -8.1473 -4.4467 14.0828 C.2 1 BEWC 0.1234 344 3 C3 -7.9618 -5.0830 12.9159 C.2 1 BEWC -0.0822 345 4 C4 -9.2455 -5.6722 12.4107 C.3 1 BEWC 0.1382 346 5 C5 -10.2040 -5.4037 13.5710 C.3 1 BEWC 0.3630 347 6 C6 -11.2033 -4.2688 13.4898 C.2 1 BEWC -0.2400 348 7 C7 -10.3129 -3.4839 14.3486 C.2 1 BEWC 0.7010 349 8 C8 -12.3860 -4.0450 12.8869 C.2 1 BEWC -0.2454 350 9 S9 -6.4387 -5.1715 12.0259 S.2 1 BEWC 0.3880 351 10 C10 -5.5543 -6.3432 13.0558 C.2 1 BEWC -0.0940 352 11 C11 -5.9147 -7.6330 13.0506 C.2 1 BEWC -0.0410 353 12 N12 -5.2880 -8.5778 13.8276 N.3 1 BEWC -0.5390 354 13 C13 -5.6988 -9.8981 13.8837 C.2 1 BEWC 0.5690 355 14 O14 -6.6875 -10.3451 13.3093 O.2 1 BEWC -0.5700 356 15 C15 -4.8365 -10.7609 14.7670 C.3 1 BEWC 0.0610 357 16 O16 -6.7786 -5.9093 10.7644 O.2 1 BEWC -0.5000 358 17 C17 -13.1350 -2.7421 13.0269 C.3 1 BEWC 0.1382 359 18 C18 -13.1091 -5.0480 12.0072 C.3 1 BEWC 0.4182 360 19 O19 -12.3381 -6.2441 11.8532 O.3 1 BEWC -0.4300 361 20 C20 -12.9335 -7.1782 11.0618 C.2 1 BEWC 0.6590 362 21 O21 -14.0264 -7.0600 10.5278 O.2 1 BEWC -0.5700 363 22 C22 -12.0496 -8.3811 10.9366 C.3 1 BEWC 0.0610 364 23 O23 -10.2700 -2.3231 14.6953 O.2 1 BEWC -0.5700 365 24 C24 -7.1266 -3.6904 14.8642 C.2 1 BEWC 0.7056 366 25 O25 -5.9639 -3.5412 14.5182 O.2 1 BEWC -0.5700 367 26 O26 -7.6699 -3.2327 16.0185 O.3 1 BEWC -0.4300 368 27 C27 -6.8102 -2.4243 16.8301 C.3 1 BEWC 0.4235 369 28 C28 -6.8193 -0.9896 16.3597 C.2 1 BEWC -0.1435 370 29 C29 -5.6228 -0.3478 16.0074 C.2 1 BEWC -0.1500 371 30 C30 -5.6308 0.9795 15.5706 C.2 1 BEWC -0.1500 372 31 C31 -6.8457 1.6714 15.4843 C.2 1 BEWC 0.1330 373 32 C32 -8.0475 1.0441 15.8312 C.2 1 BEWC -0.1500 374 33 C33 -8.0283 -0.2823 16.2685 C.2 1 BEWC -0.1500 375 34 N34 -6.8579 3.0651 15.0242 N.2 1 BEWC 0.9070 376 35 O35 -5.7746 3.5765 14.7045 O.3 1 BEWC -0.5200 377 36 O36 -7.9487 3.6524 14.9858 O.2 1 BEWC -0.5200 378 37 H1 -9.5681 -5.1885 11.4826 H 1 BEWC 0.0000 379 38 H2 -9.1419 -6.7483 12.2370 H 1 BEWC 0.0000 380 39 H3 -10.5570 -6.3194 14.0629 H 1 BEWC 0.0000 381 40 H4 -4.7422 -5.9900 13.6810 H 1 BEWC 0.1500 382 41 H5 -6.7308 -7.9971 12.4261 H 1 BEWC 0.1500 383 42 H6 -4.4928 -8.2952 14.3885 H 1 BEWC 0.3700 384 43 H7 -3.8377 -10.3338 14.8926 H 1 BEWC 0.0000 385 44 H8 -5.3121 -10.8598 15.7462 H 1 BEWC 0.0000 386 45 H9 -4.7281 -11.7479 14.3085 H 1 BEWC 0.0000 387 46 H10 -14.1282 -2.9217 13.4518 H 1 BEWC 0.0000 388 47 H11 -12.6240 -2.0272 13.6771 H 1 BEWC 0.0000 389 48 H12 -13.2577 -2.2699 12.0466 H 1 BEWC 0.0000 390 49 H13 -14.0734 -5.2957 12.4672 H 1 BEWC 0.0000 391 50 H14 -13.2756 -4.6003 11.0198 H 1 BEWC 0.0000 392 51 H15 -11.8704 -8.8137 11.9242 H 1 BEWC 0.0000 393 52 H16 -12.5438 -9.1308 10.3122 H 1 BEWC 0.0000 394 53 H17 -11.1057 -8.0990 10.4633 H 1 BEWC 0.0000 395 54 H18 -7.1952 -2.4615 17.8557 H 1 BEWC 0.0000 396 55 H19 -5.7970 -2.8432 16.8657 H 1 BEWC 0.0000 397 56 H20 -9.0013 1.5629 15.7609 H 1 BEWC 0.1500 398 57 H21 -8.9688 -0.7717 16.5219 H 1 BEWC 0.1500 399 58 H22 -4.6758 -0.8828 16.0590 H 1 BEWC 0.1500 400 59 H23 -4.6897 1.4532 15.2986 H 1 BEWC 0.1500 401@<TRIPOS>BOND 402 1 1 2 1 403 2 1 5 1 404 3 1 7 am 405 4 2 3 2 406 5 2 24 1 407 6 3 4 1 408 7 3 9 1 409 8 4 5 1 410 9 4 37 1 411 10 4 38 1 412 11 5 6 1 413 12 5 39 1 414 13 6 7 1 415 14 6 8 2 416 15 7 23 2 417 16 8 17 1 418 17 8 18 1 419 18 9 10 1 420 19 9 16 2 421 20 10 11 2 422 21 10 40 1 423 22 11 12 1 424 23 11 41 1 425 24 12 13 am 426 25 12 42 1 427 26 13 14 2 428 27 13 15 1 429 28 15 43 1 430 29 15 44 1 431 30 15 45 1 432 31 17 46 1 433 32 17 47 1 434 33 17 48 1 435 34 18 19 1 436 35 18 49 1 437 36 18 50 1 438 37 19 20 1 439 38 20 21 2 440 39 20 22 1 441 40 22 51 1 442 41 22 52 1 443 42 22 53 1 444 43 24 25 2 445 44 24 26 1 446 45 26 27 1 447 46 27 28 1 448 47 27 54 1 449 48 27 55 1 450 49 28 29 2 451 50 28 33 1 452 51 29 30 1 453 52 29 58 1 454 53 30 31 2 455 54 30 59 1 456 55 31 32 1 457 56 31 34 1 458 57 32 33 2 459 58 32 56 1 460 59 33 57 1 461 60 34 35 1 462 61 34 36 2 463@<TRIPOS>SUBSTRUCTURE 464 1 BEWC 1 465@<TRIPOS>COMMENT 466COMMENT 18-ACETATO-ASPARENOMYCIN A P-NITROBENZYL ESTER 467@<TRIPOS>MOLECULE 468BEWKUJ04 469 28 29 1 0 0 470SMALL 471USER_CHARGES 472@<TRIPOS>ATOM 473 1 S1 -10.6591 -4.9168 12.3108 S.1 1 BEWK 0.8491 474 2 O1 -11.3221 -6.1340 11.8625 O.2 1 BEWK -0.6500 475 3 O2 -10.7467 -3.8106 11.3483 O.2 1 BEWK -0.6500 476 4 N1 -9.1721 -5.1341 12.8512 N.3 1 BEWK -0.2881 477 5 N2 -14.0534 -3.0980 16.8966 N.3 1 BEWK -0.9000 478 6 N3 -8.3254 -4.2835 10.7924 N.2 1 BEWK -0.1790 479 7 C1 -11.6515 -4.3687 13.7041 C.2 1 BEWK -0.0090 480 8 C2 -12.3132 -5.3132 14.4873 C.2 1 BEWK -0.1500 481 9 C3 -13.0914 -4.8844 15.5654 C.2 1 BEWK -0.1500 482 10 C4 -13.1819 -3.5256 15.8868 C.2 1 BEWK 0.1000 483 11 C5 -12.5678 -2.5905 15.0460 C.2 1 BEWK -0.1500 484 12 C6 -11.7872 -3.0058 13.9638 C.2 1 BEWK -0.1500 485 13 C7 -8.1647 -4.9328 11.9710 C.2 1 BEWK 0.1090 486 14 C8 -6.8638 -5.3847 12.2626 C.2 1 BEWK -0.1500 487 15 C9 -5.8198 -5.1805 11.3599 C.2 1 BEWK -0.1500 488 16 C10 -6.0659 -4.5200 10.1636 C.2 1 BEWK -0.1500 489 17 C11 -7.3516 -4.0739 9.9031 C.2 1 BEWK 0.2110 490 18 H1 -12.2428 -6.3719 14.2519 H 1 BEWK 0.1500 491 19 H2 -13.6309 -5.6238 16.1506 H 1 BEWK 0.1500 492 20 H3 -12.6972 -1.5268 15.2247 H 1 BEWK 0.1500 493 21 H4 -11.3101 -2.2692 13.3249 H 1 BEWK 0.1500 494 22 H5 -14.2020 -3.7885 17.6254 H 1 BEWK 0.4000 495 23 H6 -13.8293 -2.1812 17.2689 H 1 BEWK 0.4000 496 24 H7 -6.6690 -5.9082 13.1980 H 1 BEWK 0.1500 497 25 H8 -7.6341 -3.5467 9.0007 H 1 BEWK 0.1500 498 26 H9 -5.2670 -4.3552 9.4474 H 1 BEWK 0.1500 499 27 H10 -4.8214 -5.5423 11.5954 H 1 BEWK 0.1500 500 28 H11 -9.2800 -3.9297 10.6014 H 1 BEWK 0.4570 501@<TRIPOS>BOND 502 1 1 7 1 503 2 1 4 1 504 3 1 3 2 505 4 1 2 2 506 5 4 13 am 507 6 5 23 1 508 7 5 22 1 509 8 5 10 1 510 9 6 28 1 511 10 6 17 1 512 11 6 13 2 513 12 7 12 2 514 13 7 8 1 515 14 8 18 1 516 15 8 9 2 517 16 9 19 1 518 17 9 10 1 519 18 10 11 2 520 19 11 20 1 521 20 11 12 1 522 21 12 21 1 523 22 13 14 1 524 23 14 24 1 525 24 14 15 2 526 25 15 27 1 527 26 15 16 1 528 27 16 26 1 529 28 16 17 2 530 29 17 25 1 531@<TRIPOS>SUBSTRUCTURE 532 1 BEWK 1 533@<TRIPOS>COMMENT 534COMMENT 4-AMINO-N-2-PYRIDINYLBENZENESULFONAMIDE (ANTIBACTERIAL DRUG 535@<TRIPOS>MOLECULE 536BIHKEI01 537 21 22 1 0 0 538SMALL 539USER_CHARGES 540@<TRIPOS>ATOM 541 1 O1 -10.7716 -2.9955 14.2543 O.3 1 BIHK -0.8290 542 2 O2 -9.8028 -7.2137 13.9344 O.3 1 BIHK -0.5600 543 3 O3 -11.3719 -6.0058 15.2078 O.3 1 BIHK -0.6800 544 4 N1 -7.2539 -3.4869 14.6747 N.2 1 BIHK -0.1790 545 5 C1 -9.6292 -3.5461 14.3353 C.2 1 BIHK -0.1710 546 6 C2 -8.4271 -2.8343 14.5350 C.2 1 BIHK 0.2175 547 7 C3 -8.3957 -1.3349 14.6274 C.3 1 BIHK 0.1435 548 8 C4 -7.1390 -4.8217 14.6424 C.2 1 BIHK 0.2110 549 9 C5 -8.2600 -5.5732 14.4293 C.2 1 BIHK -0.1435 550 10 C6 -8.4600 -7.0363 14.4112 C.3 1 BIHK 0.4235 551 11 C7 -10.5356 -5.9741 14.0681 C.3 1 BIHK 0.7035 552 12 C8 -9.4710 -4.9338 14.2583 C.2 1 BIHK -0.1435 553 13 H23 -11.5294 -5.0517 15.3789 H 1 BIHK 0.4000 554 14 H3 -6.4222 -2.9264 14.8291 H 1 BIHK 0.4570 555 15 H131 -7.3708 -0.9705 14.7516 H 1 BIHK 0.0000 556 16 H132 -8.9770 -0.9925 15.4894 H 1 BIHK 0.0000 557 17 H133 -8.7971 -0.8855 13.7136 H 1 BIHK 0.0000 558 18 H14 -6.1514 -5.2349 14.7979 H 1 BIHK 0.1500 559 19 H161 -8.3810 -7.4669 15.4140 H 1 BIHK 0.0000 560 20 H162 -7.7751 -7.5428 13.7259 H 1 BIHK 0.0000 561 21 H17 -11.1275 -5.8182 13.1610 H 1 BIHK 0.0000 562@<TRIPOS>BOND 563 1 1 5 1 564 2 2 11 1 565 3 2 10 1 566 4 3 13 1 567 5 3 11 1 568 6 4 14 1 569 7 4 8 1 570 8 4 6 2 571 9 5 12 2 572 10 5 6 1 573 11 6 7 1 574 12 7 17 1 575 13 7 16 1 576 14 7 15 1 577 15 8 18 1 578 16 8 9 2 579 17 9 12 1 580 18 9 10 1 581 19 10 20 1 582 20 10 19 1 583 21 11 21 1 584 22 11 12 1 585@<TRIPOS>SUBSTRUCTURE 586 1 BIHK 1 587@<TRIPOS>COMMENT 588COMMENT PYRIDOXAL 589@<TRIPOS>MOLECULE 590BIPDEJ02 591 23 24 1 0 0 592SMALL 593USER_CHARGES 594@<TRIPOS>ATOM 595 1 N1 -8.3726 -4.8729 14.3028 N.3 1 UNCH -0.4691 596 2 C1 -7.4540 -5.4673 15.1648 C.2 1 UNCH 0.6900 597 3 O1 -6.2769 -5.1266 15.2560 O.2 1 UNCH -0.5700 598 4 N2 -7.9411 -6.4832 15.9495 N.3 1 UNCH -0.4900 599 5 C2 -9.2361 -6.9297 15.9894 C.2 1 UNCH 0.6156 600 6 O2 -9.5985 -7.8228 16.7462 O.2 1 UNCH -0.5700 601 7 C3 -10.1544 -6.2466 15.0605 C.2 1 UNCH 0.1639 602 8 F1 -11.4404 -6.6418 15.0485 F 1 UNCH -0.1495 603 9 C4 -9.6989 -5.2702 14.2769 C.2 1 UNCH -0.0410 604 10 C5 -7.8759 -3.7839 13.4619 C.3 1 UNCH 0.5801 605 11 C6 -7.7514 -2.4611 14.2152 C.3 1 UNCH 0.0000 606 12 C7 -9.0174 -1.7357 13.8330 C.3 1 UNCH 0.0000 607 13 C8 -9.2106 -2.1898 12.4054 C.3 1 UNCH 0.2800 608 14 O3 -8.7669 -3.5516 12.3542 O.3 1 UNCH -0.5600 609 15 H2 -7.2877 -6.9206 16.5806 H 1 UNCH 0.3700 610 16 H4 -10.3715 -4.7662 13.5914 H 1 UNCH 0.1500 611 17 H5 -6.9029 -4.0825 13.0542 H 1 UNCH 0.0000 612 18 H61 -7.6250 -2.5643 15.2967 H 1 UNCH 0.0000 613 19 H62 -6.8896 -1.9031 13.8284 H 1 UNCH 0.0000 614 20 H71 -9.8487 -2.0846 14.4564 H 1 UNCH 0.0000 615 21 H72 -8.9462 -0.6493 13.9298 H 1 UNCH 0.0000 616 22 H81 -10.2529 -2.1293 12.0807 H 1 UNCH 0.0000 617 23 H82 -8.5927 -1.6065 11.7141 H 1 UNCH 0.0000 618@<TRIPOS>BOND 619 1 1 2 am 620 2 1 9 1 621 3 1 10 1 622 4 2 3 2 623 5 2 4 am 624 6 4 5 am 625 7 4 15 1 626 8 5 6 2 627 9 5 7 1 628 10 7 8 1 629 11 7 9 2 630 12 9 16 1 631 13 10 11 1 632 14 10 14 1 633 15 10 17 1 634 16 11 12 1 635 17 11 18 1 636 18 11 19 1 637 19 12 13 1 638 20 12 20 1 639 21 12 21 1 640 22 13 14 1 641 23 13 22 1 642 24 13 23 1 643@<TRIPOS>SUBSTRUCTURE 644 1 UNCH 1 645@<TRIPOS>COMMENT 646COMMENT 5-FLUORO-1-(TETRAHYDRO-2-FURYL)-URACIL (BETA FORM) TEGAFUR 647@<TRIPOS>MOLECULE 648BIPJUF10 649 19 19 1 0 0 650SMALL 651USER_CHARGES 652@<TRIPOS>ATOM 653 1 C1 -8.5426 -3.1043 14.1621 C.2 1 UNCH 0.0862 654 2 C2 -8.1148 -4.3981 13.8468 C.2 1 UNCH 0.1330 655 3 C3 -8.7663 -5.5329 14.3545 C.2 1 UNCH -0.1500 656 4 C4 -9.8807 -5.3518 15.1832 C.2 1 UNCH 0.1330 657 5 C5 -10.3403 -4.0620 15.4919 C.2 1 UNCH -0.1500 658 6 C6 -9.6722 -2.9435 14.9786 C.2 1 UNCH -0.1500 659 7 C7 -7.8617 -1.8795 13.7040 C.2 1 UNCH 0.6338 660 8 O1 -6.5293 -2.0119 13.7657 O.3 1 UNCH -0.6500 661 9 O2 -8.4072 -0.8370 13.4033 O.2 1 UNCH -0.5700 662 10 N1 -7.0220 -4.6104 12.9179 N.2 1 UNCH 0.9070 663 11 O3 -6.0938 -5.3329 13.3019 O.3 1 UNCH -0.5200 664 12 O4 -7.1336 -4.1044 11.7939 O.2 1 UNCH -0.5200 665 13 N2 -10.5843 -6.5234 15.7239 N.2 1 UNCH 0.9070 666 14 O5 -10.1950 -7.6409 15.3605 O.3 1 UNCH -0.5200 667 15 O6 -11.5211 -6.3195 16.5070 O.2 1 UNCH -0.5200 668 16 H1 -6.1718 -1.1514 13.4541 H 1 UNCH 0.5000 669 17 H31 -8.4131 -6.5301 14.0937 H 1 UNCH 0.1500 670 18 H51 -11.2117 -3.9100 16.1286 H 1 UNCH 0.1500 671 19 H61 -10.0305 -1.9439 15.2269 H 1 UNCH 0.1500 672@<TRIPOS>BOND 673 1 1 2 2 674 2 1 6 1 675 3 1 7 1 676 4 2 3 1 677 5 2 10 1 678 6 3 4 2 679 7 3 17 1 680 8 4 5 1 681 9 4 13 1 682 10 5 6 2 683 11 5 18 1 684 12 6 19 1 685 13 7 8 1 686 14 7 9 2 687 15 8 16 1 688 16 10 11 1 689 17 10 12 2 690 18 13 14 1 691 19 13 15 2 692@<TRIPOS>SUBSTRUCTURE 693 1 UNCH 1 694@<TRIPOS>COMMENT 695COMMENT 2,4-DINITROBENZOIC ACID 696@<TRIPOS>MOLECULE 697BIPYCL01 698 22 23 1 0 0 699SMALL 700USER_CHARGES 701@<TRIPOS>ATOM 702 1 N1 -8.9478 -4.8693 16.0403 N.2 1 BIPY -0.1790 703 2 C1 -8.5627 -4.6651 14.7565 C.2 1 BIPY 0.3610 704 3 C2 -7.2408 -4.9640 14.3971 C.2 1 BIPY -0.1500 705 4 C3 -6.3623 -5.4656 15.3546 C.2 1 BIPY -0.1500 706 5 C4 -6.8022 -5.6629 16.6573 C.2 1 BIPY -0.1500 707 6 C5 -8.1134 -5.3515 16.9823 C.2 1 BIPY 0.2110 708 7 N2 -9.6159 -4.6735 12.5923 N.2 1 BIPY -0.1790 709 8 C6 -9.5732 -4.1341 13.8355 C.2 1 BIPY 0.3610 710 9 C7 -10.4798 -3.1135 14.1554 C.2 1 BIPY -0.1500 711 10 C8 -11.4002 -2.6847 13.2019 C.2 1 BIPY -0.1500 712 11 C9 -11.4103 -3.2695 11.9420 C.2 1 BIPY -0.1500 713 12 C10 -10.4966 -4.2718 11.6548 C.2 1 BIPY 0.2110 714 13 H1 -9.9049 -4.6686 16.3421 H 1 BIPY 0.4570 715 14 H2 -6.8594 -4.7848 13.3925 H 1 BIPY 0.1500 716 15 H3 -5.3269 -5.6928 15.0924 H 1 BIPY 0.1500 717 16 H4 -6.1214 -6.0503 17.4155 H 1 BIPY 0.1500 718 17 H5 -8.5168 -5.4795 17.9837 H 1 BIPY 0.1500 719 18 H6 -8.9750 -5.4236 12.3206 H 1 BIPY 0.4570 720 19 H7 -10.4699 -2.6127 15.1227 H 1 BIPY 0.1500 721 20 H8 -12.1053 -1.8834 13.4327 H 1 BIPY 0.1500 722 21 H9 -12.1231 -2.9378 11.1868 H 1 BIPY 0.1500 723 22 H10 -10.4512 -4.7658 10.6875 H 1 BIPY 0.1500 724@<TRIPOS>BOND 725 1 1 13 1 726 2 1 6 2 727 3 1 2 1 728 4 2 8 1 729 5 2 3 2 730 6 3 14 1 731 7 3 4 1 732 8 4 15 1 733 9 4 5 2 734 10 5 16 1 735 11 5 6 1 736 12 6 17 1 737 13 7 18 1 738 14 7 12 2 739 15 7 8 1 740 16 8 9 2 741 17 9 19 1 742 18 9 10 1 743 19 10 20 1 744 20 10 11 2 745 21 11 21 1 746 22 11 12 1 747 23 12 22 1 748@<TRIPOS>SUBSTRUCTURE 749 1 BIPY 1 750@<TRIPOS>COMMENT 751COMMENT 2,2'-BIPYRIDINIUM DICHLORIDE 752@<TRIPOS>MOLECULE 753BITNAT10 754 27 29 1 0 0 755SMALL 756USER_CHARGES 757@<TRIPOS>ATOM 758 1 C1 -10.5687 -5.5963 12.7150 C.2 1 BITN 0.0400 759 2 C2 -11.4179 -6.2797 11.8290 C.2 1 BITN -0.1500 760 3 C3 -12.2309 -5.5254 10.9773 C.2 1 BITN -0.1500 761 4 C4 -12.1993 -4.1347 11.0070 C.2 1 BITN -0.1500 762 5 C5 -11.3499 -3.4639 11.8932 C.2 1 BITN -0.1500 763 6 C6 -10.5199 -4.2005 12.7626 C.2 1 BITN 0.2272 764 7 N1 -9.6354 -3.6672 13.6860 N.2 1 BITN -0.5653 765 8 C7 -9.0290 -4.6478 14.3222 C.2 1 BITN 0.3021 766 9 S1 -9.4636 -6.2345 13.8718 S.3 1 BITN -0.0800 767 10 N2 -8.0673 -4.4416 15.3270 N.3 1 BITN 0.6456 768 11 C8 -7.5750 -3.2471 15.8388 C.2 1 BITN -0.3316 769 12 C9 -6.6518 -3.5865 16.8046 C.2 1 BITN -0.1500 770 13 C10 -6.6346 -4.9928 16.8260 C.2 1 BITN 0.1078 771 14 N3 -7.4853 -5.5127 15.9380 N.2 1 BITN -0.7068 772 15 C11 -5.8170 -5.8845 17.6829 C.3 1 BITN 0.1810 773 16 C12 -8.0153 -1.9077 15.3752 C.3 1 BITN 0.1800 774 17 H1 -11.4432 -7.3650 11.8052 H 1 BITN 0.1500 775 18 H2 -12.8963 -6.0347 10.2830 H 1 BITN 0.1500 776 19 H3 -12.8380 -3.5626 10.3379 H 1 BITN 0.1500 777 20 H4 -11.3229 -2.3791 11.9188 H 1 BITN 0.1500 778 21 H5 -6.0697 -2.9064 17.4114 H 1 BITN 0.1500 779 22 H6 -5.1764 -6.5257 17.0688 H 1 BITN 0.0000 780 23 H7 -6.4603 -6.5227 18.2971 H 1 BITN 0.0000 781 24 H8 -5.1737 -5.3064 18.3539 H 1 BITN 0.0000 782 25 H9 -9.0874 -1.7672 15.5445 H 1 BITN 0.0000 783 26 H10 -7.4898 -1.1178 15.9225 H 1 BITN 0.0000 784 27 H11 -7.7983 -1.7702 14.3113 H 1 BITN 0.0000 785@<TRIPOS>BOND 786 1 1 9 1 787 2 1 6 1 788 3 1 2 2 789 4 2 17 1 790 5 2 3 1 791 6 3 18 1 792 7 3 4 2 793 8 4 19 1 794 9 4 5 1 795 10 5 20 1 796 11 5 6 2 797 12 6 7 1 798 13 7 8 2 799 14 8 10 am 800 15 8 9 1 801 16 10 14 1 802 17 10 11 1 803 18 11 16 1 804 19 11 12 2 805 20 12 21 1 806 21 12 13 1 807 22 13 15 1 808 23 13 14 2 809 24 15 24 1 810 25 15 23 1 811 26 15 22 1 812 27 16 27 1 813 28 16 26 1 814 29 16 25 1 815@<TRIPOS>SUBSTRUCTURE 816 1 BITN 1 817@<TRIPOS>COMMENT 818COMMENT 2-(3,5-DIMETHYLPYRAZOLYL)-1,3-BENZOTHIAZOLE 819@<TRIPOS>MOLECULE 820BIYBIU10 821 23 25 1 0 0 822SMALL 823USER_CHARGES 824@<TRIPOS>ATOM 825 1 C23 -9.7950 -3.3132 13.7261 C.2 1 BIYB 0.1000 826 2 C24 -9.6673 -4.5046 12.9922 C.2 1 BIYB 0.1015 827 3 C25 -10.3720 -4.6597 11.7883 C.2 1 BIYB -0.1500 828 4 C26 -11.1877 -3.6375 11.3031 C.2 1 BIYB -0.1500 829 5 C27 -11.3009 -2.4482 12.0145 C.2 1 BIYB -0.1500 830 6 C28 -10.6036 -2.2856 13.2131 C.2 1 BIYB -0.1500 831 7 C29 -7.6724 -3.6190 16.8084 C.2 1 BIYB -0.1500 832 8 C30 -6.8255 -4.4841 17.5039 C.2 1 BIYB -0.1500 833 9 C31 -6.5512 -5.7466 16.9900 C.2 1 BIYB -0.1500 834 10 C32 -7.1192 -6.1395 15.7781 C.2 1 BIYB -0.1500 835 11 N1 -9.0798 -3.0830 14.9148 N.3 1 BIYB -0.6000 836 12 S1 -8.6393 -5.8635 13.5245 S.3 1 BIYB -0.2030 837 13 C21 -7.9714 -5.2761 15.0723 C.2 1 BIYB 0.1015 838 14 C22 -8.2692 -4.0073 15.5976 C.2 1 BIYB 0.1000 839 15 H25 -10.2854 -5.5814 11.2171 H 1 BIYB 0.1500 840 16 H26 -11.7264 -3.7694 10.3684 H 1 BIYB 0.1500 841 17 H27 -11.9266 -1.6441 11.6358 H 1 BIYB 0.1500 842 18 H29 -7.8630 -2.6314 17.2203 H 1 BIYB 0.1500 843 19 H30 -6.3772 -4.1685 18.4425 H 1 BIYB 0.1500 844 20 H31 -5.8912 -6.4239 17.5258 H 1 BIYB 0.1500 845 21 H10 -9.3966 -2.2960 15.4650 H 1 BIYB 0.4000 846 22 H1 -10.6948 -1.3431 13.7468 H 1 BIYB 0.1500 847 23 H2 -6.8889 -7.1265 15.3830 H 1 BIYB 0.1500 848@<TRIPOS>BOND 849 1 13 12 1 850 2 13 10 1 851 3 13 14 2 852 4 14 11 1 853 5 14 7 1 854 6 1 11 1 855 7 1 6 1 856 8 1 2 2 857 9 2 12 1 858 10 2 3 1 859 11 3 15 1 860 12 3 4 2 861 13 4 16 1 862 14 4 5 1 863 15 5 17 1 864 16 5 6 2 865 17 6 22 1 866 18 7 18 1 867 19 7 8 2 868 20 8 19 1 869 21 8 9 1 870 22 9 20 1 871 23 9 10 2 872 24 10 23 1 873 25 11 21 1 874@<TRIPOS>SUBSTRUCTURE 875 1 BIYB 1 876@<TRIPOS>COMMENT 877COMMENT PHENOTHIAZINE BIS(PYROMELLITIC DIANHYDRIDE) 878@<TRIPOS>MOLECULE 879BODKOU 880 37 37 1 0 0 881SMALL 882USER_CHARGES 883@<TRIPOS>ATOM 884 1 C10 -8.5960 -3.4175 9.7954 C.3 1 BODK 0.2300 885 2 S11 -9.6850 -2.0390 10.1998 S.3 1 BODK -0.3710 886 3 C12 -10.6665 -2.7817 11.4188 C.2 1 BODK 0.7320 887 4 S13 -11.4860 -1.7486 12.5575 S.3 1 BODK -0.3710 888 5 C14 -12.3482 -3.2104 13.1913 C.3 1 BODK 0.5000 889 6 N15 -11.6779 -4.3558 12.5736 N.3 1 BODK -0.5770 890 7 N16 -10.8750 -4.0630 11.5078 N.2 1 BODK -0.5030 891 8 C17 -12.2621 -3.2900 14.7055 C.3 1 BODK 0.0000 892 9 H8 -8.0651 -3.7675 10.6844 H 1 BODK 0.0000 893 10 H9 -9.1624 -4.2452 9.3599 H 1 BODK 0.0000 894 11 H10 -7.8559 -3.0864 9.0618 H 1 BODK 0.0000 895 12 H13 -12.7527 -2.4294 15.1737 H 1 BODK 0.0000 896 13 H14 -12.7639 -4.1924 15.0729 H 1 BODK 0.0000 897 14 H15 -11.2250 -3.3232 15.0593 H 1 BODK 0.0000 898 15 H1 -13.3915 -3.1653 12.8621 H 1 BODK 0.0000 899 16 H2 -12.3398 -5.1053 12.3623 H 1 BODK 0.3600 900 17 N26 -5.0853 -5.2620 16.2061 N.2 1 BODK -0.5653 901 18 C27 -3.8111 -5.0836 15.9735 C.2 1 BODK 0.4621 902 19 S28 -3.4333 -4.3553 14.4695 S.3 1 BODK -0.0800 903 20 C29 -5.1054 -4.2442 14.1131 C.2 1 BODK -0.1100 904 21 N30 -2.8504 -5.4608 16.8325 N.3 1 BODK -0.8840 905 22 N18 -8.9235 -5.3880 13.4011 N.3 1 BODK -0.8000 906 23 C19 -8.1282 -4.4136 13.9479 C.2 1 BODK 0.6300 907 24 O20 -8.0343 -3.2839 13.4945 O.2 1 BODK -0.5700 908 25 C21 -7.3208 -4.8462 15.1723 C.2 1 BODK 0.5360 909 26 N22 -7.8906 -5.3110 16.2513 N.2 1 BODK -0.5130 910 27 O23 -9.2910 -5.3087 16.1658 O.3 1 BODK -0.2170 911 28 H16 -9.2052 -6.1381 14.0221 H 1 BODK 0.3700 912 29 H17 -9.6578 -5.0437 12.7778 H 1 BODK 0.3700 913 30 H18 -9.4776 -6.6816 17.7097 H 1 BODK 0.0000 914 31 H19 -9.5016 -4.9540 18.1988 H 1 BODK 0.0000 915 32 H20 -10.9051 -5.6734 17.3759 H 1 BODK 0.0000 916 33 H24 -3.1509 -6.1230 17.5393 H 1 BODK 0.4000 917 34 H25 -1.9343 -5.6569 16.4494 H 1 BODK 0.4000 918 35 C24 -9.8138 -5.6762 17.4382 C.3 1 BODK 0.2800 919 36 C25 -5.8579 -4.7731 15.1482 C.2 1 BODK 0.1412 920 37 H3 -5.4406 -3.7978 13.1870 H 1 BODK 0.1500 921@<TRIPOS>BOND 922 1 1 11 1 923 2 1 10 1 924 3 1 9 1 925 4 1 2 1 926 5 2 3 1 927 6 3 7 2 928 7 3 4 1 929 8 4 5 1 930 9 5 15 1 931 10 5 8 1 932 11 5 6 1 933 12 6 16 1 934 13 6 7 1 935 14 8 14 1 936 15 8 13 1 937 16 8 12 1 938 17 22 29 1 939 18 22 28 1 940 19 22 23 am 941 20 23 25 1 942 21 23 24 2 943 22 25 36 1 944 23 25 26 2 945 24 26 27 1 946 25 27 35 1 947 26 35 32 1 948 27 35 31 1 949 28 35 30 1 950 29 36 20 2 951 30 36 17 1 952 31 17 18 2 953 32 18 21 am 954 33 18 19 1 955 34 19 20 1 956 35 20 37 1 957 36 21 34 1 958 37 21 33 1 959@<TRIPOS>SUBSTRUCTURE 960 1 BODK 1 961@<TRIPOS>COMMENT 962COMMENT SODIUM 3-((5-METHYL-1,3,4-THIADIAZOL-2-YL)-THIOMETHYL)-8-OX 963@<TRIPOS>MOLECULE 964BSALAP01 965 25 26 1 0 0 966SMALL 967USER_CHARGES 968@<TRIPOS>ATOM 969 1 BR1 -4.6488 -2.1650 16.9381 BR 1 BRUR -0.1110 970 2 O1 -9.0505 -1.7703 12.8248 O.3 1 BRUR -0.5325 971 3 N1 -9.7667 -4.2478 13.5059 N.2 1 BRUR -0.6290 972 4 N2 -10.7353 -6.1291 14.5551 N.2 1 BRUR -0.6200 973 5 C1 -6.8968 -3.1523 15.4884 C.2 1 BRUR -0.1500 974 6 C2 -6.0348 -2.0677 15.6554 C.2 1 BRUR 0.1110 975 7 C3 -6.1831 -0.9125 14.8870 C.2 1 BRUR -0.1500 976 8 C4 -7.2054 -0.8375 13.9400 C.2 1 BRUR -0.1500 977 9 C5 -8.0703 -1.9154 13.7677 C.2 1 BRUR 0.0825 978 10 C6 -7.9198 -3.0759 14.5378 C.2 1 BRUR 0.0862 979 11 C7 -8.8131 -4.2439 14.3840 C.2 1 BRUR 0.3038 980 12 C8 -10.5789 -5.3896 13.4362 C.2 1 BRUR 0.4890 981 13 C9 -11.2199 -5.6866 12.2413 C.2 1 BRUR -0.1500 982 14 C10 -12.0505 -6.8022 12.1816 C.2 1 BRUR -0.1500 983 15 C11 -12.2201 -7.5800 13.3195 C.2 1 BRUR -0.1500 984 16 C12 -11.5490 -7.2049 14.4715 C.2 1 BRUR 0.1600 985 17 H1 -9.5837 -2.5968 12.8376 H 1 BRUR 0.4500 986 18 H2 -6.7708 -4.0459 16.0936 H 1 BRUR 0.1500 987 19 H3 -5.5120 -0.0672 15.0170 H 1 BRUR 0.1500 988 20 H4 -7.3302 0.0586 13.3378 H 1 BRUR 0.1500 989 21 H5 -8.6131 -5.1040 15.0501 H 1 BRUR 0.0600 990 22 H6 -11.0730 -5.0553 11.3724 H 1 BRUR 0.1500 991 23 H7 -12.5615 -7.0562 11.2575 H 1 BRUR 0.1500 992 24 H8 -12.8617 -8.4541 13.3112 H 1 BRUR 0.1500 993 25 H9 -11.6527 -7.7775 15.3889 H 1 BRUR 0.1500 994@<TRIPOS>BOND 995 1 1 6 1 996 2 2 9 1 997 3 2 17 1 998 4 3 11 2 999 5 3 12 am 1000 6 4 12 2 1001 7 4 16 1 1002 8 5 6 2 1003 9 5 10 1 1004 10 5 18 1 1005 11 6 7 1 1006 12 7 8 2 1007 13 7 19 1 1008 14 8 9 1 1009 15 8 20 1 1010 16 9 10 2 1011 17 10 11 1 1012 18 11 21 1 1013 19 12 13 1 1014 20 13 14 2 1015 21 13 22 1 1016 22 14 15 1 1017 23 14 23 1 1018 24 15 16 2 1019 25 15 24 1 1020 26 16 25 1 1021@<TRIPOS>SUBSTRUCTURE 1022 1 BRUR 1 1023@<TRIPOS>COMMENT 1024COMMENT 4-BROMO-2-(2-PYRIDYLIMINOMETHYL)PHENOL 1025@<TRIPOS>MOLECULE 1026BUPSLB10 1027 38 37 1 0 0 1028SMALL 1029USER_CHARGES 1030@<TRIPOS>ATOM 1031 1 P1 -8.7898 -3.1065 14.4282 P 1 UNCH 0.6773 1032 2 S1 -10.5491 -2.2321 14.4431 S.2 1 UNCH -0.6773 1033 3 C1 -7.6388 -2.4220 13.1008 C.3 1 UNCH 0.0000 1034 4 C2 -8.0166 -2.9766 11.7195 C.3 1 UNCH 0.0000 1035 5 C3 -7.7526 -0.8798 13.0380 C.3 1 UNCH 0.0000 1036 6 C4 -6.1543 -2.7385 13.3543 C.3 1 UNCH 0.0000 1037 7 C5 -7.8609 -2.7869 15.9463 C.3 1 UNCH 0.0000 1038 8 H1 -9.0900 -2.8795 11.5314 H 1 UNCH 0.0000 1039 9 H2 -7.7510 -4.0332 11.6403 H 1 UNCH 0.0000 1040 10 H3 -7.4848 -2.4523 10.9172 H 1 UNCH 0.0000 1041 11 H4 -7.0275 -0.4535 12.3350 H 1 UNCH 0.0000 1042 12 H5 -7.5707 -0.4305 14.0192 H 1 UNCH 0.0000 1043 13 H6 -8.7451 -0.5620 12.7044 H 1 UNCH 0.0000 1044 14 H7 -5.5230 -2.3422 12.5500 H 1 UNCH 0.0000 1045 15 H8 -5.9685 -3.8097 13.4054 H 1 UNCH 0.0000 1046 16 H9 -5.8000 -2.2937 14.2889 H 1 UNCH 0.0000 1047 17 H10 -6.9802 -3.4303 16.0074 H 1 UNCH 0.0000 1048 18 H11 -8.4690 -2.9655 16.8341 H 1 UNCH 0.0000 1049 19 H12 -7.5321 -1.7447 15.9861 H 1 UNCH 0.0000 1050 20 P1A -8.9782 -5.3609 14.2818 P 1 UNCH 0.6773 1051 21 S1A -7.2189 -6.2353 14.2669 S.2 1 UNCH -0.6773 1052 22 C1A -10.1292 -6.0454 15.6092 C.3 1 UNCH 0.0000 1053 23 C5A -9.9071 -5.6805 12.7637 C.3 1 UNCH 0.0000 1054 24 C2A -9.7514 -5.4908 16.9905 C.3 1 UNCH 0.0000 1055 25 C3A -10.0154 -7.5876 15.6720 C.3 1 UNCH 0.0000 1056 26 C4A -11.6137 -5.7289 15.3557 C.3 1 UNCH 0.0000 1057 27 H10A -10.7878 -5.0371 12.7026 H 1 UNCH 0.0000 1058 28 H11A -9.2990 -5.5019 11.8759 H 1 UNCH 0.0000 1059 29 H12A -10.2359 -6.7227 12.7239 H 1 UNCH 0.0000 1060 30 H1A -8.6780 -5.5879 17.1786 H 1 UNCH 0.0000 1061 31 H2A -10.0170 -4.4342 17.0697 H 1 UNCH 0.0000 1062 32 H3A -10.2832 -6.0151 17.7928 H 1 UNCH 0.0000 1063 33 H4A -10.7405 -8.0139 16.3750 H 1 UNCH 0.0000 1064 34 H5A -10.1973 -8.0369 14.6908 H 1 UNCH 0.0000 1065 35 H6A -9.0229 -7.9054 16.0056 H 1 UNCH 0.0000 1066 36 H7A -12.2450 -6.1252 16.1600 H 1 UNCH 0.0000 1067 37 H8A -11.7995 -4.6577 15.3046 H 1 UNCH 0.0000 1068 38 H9A -11.9679 -6.1737 14.4211 H 1 UNCH 0.0000 1069@<TRIPOS>BOND 1070 1 1 2 2 1071 2 1 3 1 1072 3 1 7 1 1073 4 1 20 1 1074 5 3 4 1 1075 6 3 5 1 1076 7 3 6 1 1077 8 4 8 1 1078 9 4 9 1 1079 10 4 10 1 1080 11 5 11 1 1081 12 5 12 1 1082 13 5 13 1 1083 14 6 14 1 1084 15 6 15 1 1085 16 6 16 1 1086 17 7 17 1 1087 18 7 18 1 1088 19 7 19 1 1089 20 20 21 2 1090 21 20 22 1 1091 22 20 23 1 1092 23 22 24 1 1093 24 22 25 1 1094 25 22 26 1 1095 26 23 27 1 1096 27 23 28 1 1097 28 23 29 1 1098 29 24 30 1 1099 30 24 31 1 1100 31 24 32 1 1101 32 25 33 1 1102 33 25 34 1 1103 34 25 35 1 1104 35 26 36 1 1105 36 26 37 1 1106 37 26 38 1 1107@<TRIPOS>SUBSTRUCTURE 1108 1 UNCH 1 1109@<TRIPOS>COMMENT 1110COMMENT DIMETHYL-DI-T-BUTYL-DIPHOSPHANE-DISULFIDE (FOR STEREOISOMER 1111@<TRIPOS>MOLECULE 1112BUPSLD10 1113 39 38 1 0 0 1114SMALL 1115USER_CHARGES 1116@<TRIPOS>ATOM 1117 1 P1 -10.5312 -4.1464 15.3751 P 1 BUPS 0.9253 1118 2 P2 -8.5256 -5.7414 13.1924 P 1 BUPS 0.9253 1119 3 S1 -12.2754 -4.1015 14.4738 S.2 1 BUPS -0.6773 1120 4 S2 -7.7101 -7.1766 14.2562 S.2 1 BUPS -0.6773 1121 5 S3 -8.8240 -3.8895 14.1604 S.3 1 BUPS -0.4960 1122 6 C11 -10.3800 -2.8077 16.7239 C.3 1 BUPS 0.0000 1123 7 C12 -10.4375 -1.4079 16.0772 C.3 1 BUPS 0.0000 1124 8 C13 -11.5341 -2.9140 17.7405 C.3 1 BUPS 0.0000 1125 9 C14 -9.0523 -2.9288 17.4958 C.3 1 BUPS 0.0000 1126 10 C15 -10.3053 -5.6703 16.3223 C.3 1 BUPS 0.0000 1127 11 C21 -7.5037 -5.3240 11.6382 C.3 1 BUPS 0.0000 1128 12 C22 -6.1311 -4.7551 12.0545 C.3 1 BUPS 0.0000 1129 13 C23 -7.2611 -6.5823 10.7811 C.3 1 BUPS 0.0000 1130 14 C24 -8.2131 -4.2774 10.7580 C.3 1 BUPS 0.0000 1131 15 C25 -10.1093 -6.2502 12.4829 C.3 1 BUPS 0.0000 1132 16 H121 -9.6171 -1.2609 15.3685 H 1 BUPS 0.0000 1133 17 H122 -10.3670 -0.6178 16.8334 H 1 BUPS 0.0000 1134 18 H123 -11.3735 -1.2603 15.5300 H 1 BUPS 0.0000 1135 19 H131 -11.4543 -2.1391 18.5117 H 1 BUPS 0.0000 1136 20 H132 -11.5327 -3.8828 18.2476 H 1 BUPS 0.0000 1137 21 H133 -12.5084 -2.7957 17.2574 H 1 BUPS 0.0000 1138 22 H141 -8.1882 -2.8581 16.8298 H 1 BUPS 0.0000 1139 23 H142 -8.9840 -3.8823 18.0271 H 1 BUPS 0.0000 1140 24 H143 -8.9564 -2.1326 18.2431 H 1 BUPS 0.0000 1141 25 H151 -11.0455 -5.7487 17.1225 H 1 BUPS 0.0000 1142 26 H152 -9.3101 -5.7207 16.7693 H 1 BUPS 0.0000 1143 27 H153 -10.4392 -6.5425 15.6779 H 1 BUPS 0.0000 1144 28 H221 -5.5736 -5.4694 12.6681 H 1 BUPS 0.0000 1145 29 H222 -6.2396 -3.8364 12.6386 H 1 BUPS 0.0000 1146 30 H223 -5.5163 -4.5195 11.1784 H 1 BUPS 0.0000 1147 31 H231 -6.6656 -6.3462 9.8917 H 1 BUPS 0.0000 1148 32 H232 -6.7224 -7.3527 11.3405 H 1 BUPS 0.0000 1149 33 H233 -8.2025 -7.0207 10.4386 H 1 BUPS 0.0000 1150 34 H241 -8.4130 -3.3537 11.3077 H 1 BUPS 0.0000 1151 35 H242 -9.1691 -4.6528 10.3821 H 1 BUPS 0.0000 1152 36 H243 -7.6018 -4.0148 9.8868 H 1 BUPS 0.0000 1153 37 H251 -9.9790 -7.0849 11.7894 H 1 BUPS 0.0000 1154 38 H252 -10.5901 -5.4297 11.9458 H 1 BUPS 0.0000 1155 39 H253 -10.7865 -6.5922 13.2693 H 1 BUPS 0.0000 1156@<TRIPOS>BOND 1157 1 1 3 2 1158 2 1 5 1 1159 3 1 6 1 1160 4 1 10 1 1161 5 2 4 2 1162 6 2 5 1 1163 7 2 11 1 1164 8 2 15 1 1165 9 6 7 1 1166 10 6 8 1 1167 11 6 9 1 1168 12 7 16 1 1169 13 7 17 1 1170 14 7 18 1 1171 15 8 19 1 1172 16 8 20 1 1173 17 8 21 1 1174 18 9 22 1 1175 19 9 23 1 1176 20 9 24 1 1177 21 10 25 1 1178 22 10 26 1 1179 23 10 27 1 1180 24 11 12 1 1181 25 11 13 1 1182 26 11 14 1 1183 27 12 28 1 1184 28 12 29 1 1185 29 12 30 1 1186 30 13 31 1 1187 31 13 32 1 1188 32 13 33 1 1189 33 14 34 1 1190 34 14 35 1 1191 35 14 36 1 1192 36 15 37 1 1193 37 15 38 1 1194 38 15 39 1 1195@<TRIPOS>SUBSTRUCTURE 1196 1 BUPS 1 1197@<TRIPOS>COMMENT 1198COMMENT BIS(METHYL-T-BUTYL-PHOSPHINE-SULFIDE)-SULFANE 1199@<TRIPOS>MOLECULE 1200BUYTIY10 1201 31 33 1 0 0 1202SMALL 1203USER_CHARGES 1204@<TRIPOS>ATOM 1205 1 N1 -8.2133 -3.9879 17.7745 N.2 1 BUYT -0.5653 1206 2 C2 -7.6687 -5.2547 17.9193 C.2 1 BUYT 0.0772 1207 3 C3 -7.2324 -5.7713 16.7094 C.2 1 BUYT -0.3016 1208 4 N4 -7.5427 -4.7974 15.8239 N.3 1 BUYT 0.4632 1209 5 N5 -7.3935 -4.5656 14.4704 N.3 1 BUYT -0.6291 1210 6 C6 -7.9332 -3.2758 14.3325 C.2 1 BUYT -0.0500 1211 7 C7 -8.3281 -2.7464 15.5140 C.2 1 BUYT 0.1100 1212 8 C8 -8.0879 -3.7363 16.4955 C.2 1 BUYT 0.1415 1213 9 C9 -8.9138 -1.4778 15.7008 C.1 1 BUYT 0.4921 1214 10 N9 -9.3982 -0.4294 15.8197 N.1 1 BUYT -0.5571 1215 11 C1_ -7.6603 -5.6813 13.5734 C.3 1 BUYT 0.6491 1216 12 C2_ -9.1228 -6.1739 13.5879 C.3 1 BUYT 0.2800 1217 13 O2_ -9.2051 -7.6086 13.4386 O.3 1 BUYT -0.6800 1218 14 C3_ -9.7015 -5.5339 12.3391 C.3 1 BUYT 0.2800 1219 15 O3_ -10.7950 -6.2848 11.8181 O.3 1 BUYT -0.6800 1220 16 C4_ -8.5016 -5.5257 11.4015 C.3 1 BUYT 0.2800 1221 17 C5_ -8.5892 -4.4580 10.3103 C.3 1 BUYT 0.2800 1222 18 O5_ -8.7853 -3.1596 10.8723 O.3 1 BUYT -0.6800 1223 19 O1_ -7.3378 -5.3061 12.2229 O.3 1 BUYT -0.5600 1224 20 H2 -7.6109 -5.7217 18.8954 H 1 BUYT 0.1500 1225 21 H3 -6.7422 -6.6948 16.4430 H 1 BUYT 0.1500 1226 22 H6 -8.0045 -2.8374 13.3437 H 1 BUYT 0.1500 1227 23 H1_ -6.9842 -6.5067 13.8270 H 1 BUYT 0.0000 1228 24 H2_ -9.6915 -5.9161 14.4862 H 1 BUYT 0.0000 1229 25 H21 -8.9537 -8.0042 14.2935 H 1 BUYT 0.4000 1230 26 H3_ -10.0473 -4.5203 12.5658 H 1 BUYT 0.0000 1231 27 H31 -10.6173 -7.2152 12.0703 H 1 BUYT 0.4000 1232 28 H4_ -8.3812 -6.5031 10.9173 H 1 BUYT 0.0000 1233 29 H51_ -9.4231 -4.6671 9.6331 H 1 BUYT 0.0000 1234 30 H52_ -7.6567 -4.4300 9.7373 H 1 BUYT 0.0000 1235 31 H5_ -8.7938 -2.5319 10.1280 H 1 BUYT 0.4000 1236@<TRIPOS>BOND 1237 1 1 2 1 1238 2 1 8 2 1239 3 2 3 2 1240 4 2 20 1 1241 5 3 4 1 1242 6 3 21 1 1243 7 4 5 1 1244 8 4 8 am 1245 9 5 6 1 1246 10 5 11 1 1247 11 6 7 2 1248 12 6 22 1 1249 13 7 8 1 1250 14 7 9 1 1251 15 9 10 3 1252 16 11 12 1 1253 17 11 19 1 1254 18 11 23 1 1255 19 12 13 1 1256 20 12 14 1 1257 21 12 24 1 1258 22 13 25 1 1259 23 14 15 1 1260 24 14 16 1 1261 25 14 26 1 1262 26 15 27 1 1263 27 16 17 1 1264 28 16 19 1 1265 29 16 28 1 1266 30 17 18 1 1267 31 17 29 1 1268 32 17 30 1 1269 33 18 31 1 1270@<TRIPOS>SUBSTRUCTURE 1271 1 BUYT 1 1272@<TRIPOS>COMMENT 1273COMMENT 5-BETA-D-RIBOFURANOSYLIMIDAZO(1,2-B)PYRAZOLE-7-CARBONITRILE 1274@<TRIPOS>MOLECULE 1275BUYTOE10 1276 31 33 1 0 0 1277SMALL 1278USER_CHARGES 1279@<TRIPOS>ATOM 1280 1 N1 -9.5207 -4.0012 13.4853 N.3 1 BUYT -0.5531 1281 2 C2 -10.5818 -4.5487 12.7493 C.2 1 BUYT -0.0500 1282 3 C3 -10.5524 -4.0667 11.4900 C.2 1 BUYT -0.1810 1283 4 N4 -9.4803 -3.1921 11.4233 N.3 1 BUYT 0.6006 1284 5 N5 -8.9102 -2.3851 10.5127 N.2 1 BUYT -0.7068 1285 6 C6 -7.9031 -1.8194 11.2006 C.2 1 BUYT 0.1388 1286 7 C7 -7.8200 -2.2593 12.5453 C.2 1 BUYT 0.0190 1287 8 C8 -8.8517 -3.1451 12.6528 C.2 1 BUYT -0.0676 1288 9 C9 -6.8770 -1.8817 13.5362 C.1 1 BUYT 0.5381 1289 10 N9 -6.0954 -1.5915 14.3440 N.1 1 BUYT -0.5571 1290 11 C1_ -9.2822 -4.0785 14.9174 C.3 1 BUYT 0.6491 1291 12 C2_ -10.0033 -2.9513 15.6782 C.3 1 BUYT 0.2800 1292 13 O2_ -9.2699 -1.7313 15.7649 O.3 1 BUYT -0.6800 1293 14 C3_ -10.1853 -3.5883 17.0428 C.3 1 BUYT 0.2800 1294 15 O3_ -8.9359 -3.4785 17.7462 O.3 1 BUYT -0.6800 1295 16 C4_ -10.4825 -5.0396 16.6857 C.3 1 BUYT 0.2800 1296 17 C5_ -11.9706 -5.3020 16.4440 C.3 1 BUYT 0.2800 1297 18 O5_ -12.1656 -6.6770 16.1189 O.3 1 BUYT -0.6800 1298 19 O1_ -9.7862 -5.3239 15.4471 O.3 1 BUYT -0.5600 1299 20 H2 -11.2720 -5.2467 13.2007 H 1 BUYT 0.1500 1300 21 H3 -11.1916 -4.2528 10.6465 H 1 BUYT 0.1500 1301 22 H6 -7.2655 -1.1075 10.6901 H 1 BUYT 0.1500 1302 23 H1_ -8.2035 -4.0590 15.1158 H 1 BUYT 0.0000 1303 24 H2_ -10.9772 -2.7334 15.2249 H 1 BUYT 0.0000 1304 25 H21 -8.5704 -1.8868 16.4350 H 1 BUYT 0.4000 1305 26 H3_ -10.9514 -3.1005 17.6521 H 1 BUYT 0.0000 1306 27 H31 -9.0420 -3.9100 18.6142 H 1 BUYT 0.4000 1307 28 H4_ -10.0931 -5.7389 17.4336 H 1 BUYT 0.0000 1308 29 H51_ -12.3575 -4.7142 15.6061 H 1 BUYT 0.0000 1309 30 H52_ -12.5614 -5.0763 17.3365 H 1 BUYT 0.0000 1310 31 H5_ -11.4625 -6.9111 15.4812 H 1 BUYT 0.4000 1311@<TRIPOS>BOND 1312 1 1 11 1 1313 2 1 8 1 1314 3 1 2 1 1315 4 2 20 1 1316 5 2 3 2 1317 6 3 21 1 1318 7 3 4 1 1319 8 4 8 1 1320 9 4 5 1 1321 10 5 6 2 1322 11 6 22 1 1323 12 6 7 1 1324 13 7 9 1 1325 14 7 8 2 1326 15 9 10 3 1327 16 11 23 1 1328 17 11 19 1 1329 18 11 12 1 1330 19 12 24 1 1331 20 12 14 1 1332 21 12 13 1 1333 22 13 25 1 1334 23 14 26 1 1335 24 14 16 1 1336 25 14 15 1 1337 26 15 27 1 1338 27 16 28 1 1339 28 16 19 1 1340 29 16 17 1 1341 30 17 30 1 1342 31 17 29 1 1343 32 17 18 1 1344 33 18 31 1 1345@<TRIPOS>SUBSTRUCTURE 1346 1 BUYT 1 1347@<TRIPOS>COMMENT 1348COMMENT 1-BETA-D-RIBOFURANOSYLIMIDAZO(1,2-B)PYRAZOLE-7-CARBONITRILE 1349@<TRIPOS>MOLECULE 1350BUYXEY10 1351 38 37 1 0 0 1352SMALL 1353USER_CHARGES 1354@<TRIPOS>ATOM 1355 1 O1 -9.6187 -5.3039 18.9959 O.2 1 UNCH -0.5700 1356 2 C1 -8.4428 -5.3599 18.6669 C.2 1 UNCH 0.5700 1357 3 N1 -7.9571 -5.0316 17.4330 N.3 1 UNCH -0.7301 1358 4 C2 -8.8270 -4.6770 16.3191 C.3 1 UNCH 0.3611 1359 5 C3 -8.2388 -5.3352 15.0549 C.2 1 UNCH 0.5690 1360 6 O2 -7.0620 -5.6873 14.9861 O.2 1 UNCH -0.5700 1361 7 C4 -8.9168 -3.1583 16.1151 C.3 1 UNCH 0.0000 1362 8 C5 -9.6496 -2.4597 17.2587 C.3 1 UNCH 0.2300 1363 9 S1 -9.7903 -0.6619 16.9680 S.3 1 UNCH -0.4600 1364 10 C6 -11.1162 -0.6545 15.7360 C.3 1 UNCH 0.2300 1365 11 N2 -9.1260 -5.4672 14.0072 N.3 1 UNCH -0.7301 1366 12 C7 -8.6574 -5.8451 12.6673 C.3 1 UNCH 0.3611 1367 13 C8 -9.7418 -6.6385 11.9084 C.3 1 UNCH 0.0000 1368 14 C9 -10.1365 -7.9066 12.6760 C.3 1 UNCH 0.0000 1369 15 C10 -9.2820 -7.0337 10.5010 C.3 1 UNCH 0.0000 1370 16 C11 -8.3387 -4.5244 11.9606 C.2 1 UNCH 0.6590 1371 17 O3 -7.3034 -4.6077 11.1037 O.3 1 UNCH -0.6500 1372 18 O4 -8.9437 -3.4711 12.1083 O.2 1 UNCH -0.5700 1373 19 H1 -9.4311 -2.9568 15.1685 H 1 UNCH 0.0000 1374 20 H2 -10.6402 -6.0153 11.8048 H 1 UNCH 0.0000 1375 21 H3 -7.6444 -5.6803 19.3566 H 1 UNCH 0.0600 1376 22 H4 -7.1963 -3.6982 10.7542 H 1 UNCH 0.5000 1377 23 H5 -10.8900 -8.4775 12.1226 H 1 UNCH 0.0000 1378 24 H6 -10.5666 -7.6648 13.6532 H 1 UNCH 0.0000 1379 25 H7 -6.9830 -5.2238 17.2136 H 1 UNCH 0.3700 1380 26 H8 -9.8239 -5.1007 16.4914 H 1 UNCH 0.0000 1381 27 H9 -7.7345 -6.4286 12.7628 H 1 UNCH 0.0000 1382 28 H10 -9.9648 -4.8981 14.0340 H 1 UNCH 0.3700 1383 29 H11 -7.9047 -2.7436 16.0134 H 1 UNCH 0.0000 1384 30 H12 -9.0943 -2.5809 18.1936 H 1 UNCH 0.0000 1385 31 H13 -10.7845 -1.1174 14.8039 H 1 UNCH 0.0000 1386 32 H14 -9.1215 -6.1530 9.8718 H 1 UNCH 0.0000 1387 33 H15 -10.6487 -2.8807 17.4104 H 1 UNCH 0.0000 1388 34 H16 -9.2701 -8.5574 12.8367 H 1 UNCH 0.0000 1389 35 H17 -11.3967 0.3805 15.5220 H 1 UNCH 0.0000 1390 36 H18 -11.9965 -1.1783 16.1173 H 1 UNCH 0.0000 1391 37 H19 -10.0387 -7.6499 10.0031 H 1 UNCH 0.0000 1392 38 H20 -8.3490 -7.6065 10.5346 H 1 UNCH 0.0000 1393@<TRIPOS>BOND 1394 1 1 2 2 1395 2 2 3 am 1396 3 2 21 1 1397 4 3 4 1 1398 5 3 25 1 1399 6 4 5 1 1400 7 4 7 1 1401 8 4 26 1 1402 9 5 6 2 1403 10 5 11 am 1404 11 7 8 1 1405 12 7 19 1 1406 13 7 29 1 1407 14 8 9 1 1408 15 8 30 1 1409 16 8 33 1 1410 17 9 10 1 1411 18 10 31 1 1412 19 10 35 1 1413 20 10 36 1 1414 21 11 12 1 1415 22 11 28 1 1416 23 12 13 1 1417 24 12 16 1 1418 25 12 27 1 1419 26 13 14 1 1420 27 13 15 1 1421 28 13 20 1 1422 29 14 23 1 1423 30 14 24 1 1424 31 14 34 1 1425 32 15 32 1 1426 33 15 37 1 1427 34 15 38 1 1428 35 16 17 1 1429 36 16 18 2 1430 37 17 22 1 1431@<TRIPOS>SUBSTRUCTURE 1432 1 UNCH 1 1433@<TRIPOS>COMMENT 1434COMMENT N-FORMYL-L-METHIONYL-L-VALINE PEPSEQ A=2 MET*-VAL 1435@<TRIPOS>MOLECULE 1436BYITOT02 1437 28 29 1 0 0 1438SMALL 1439USER_CHARGES 1440@<TRIPOS>ATOM 1441 1 O1 -10.7918 -6.4924 15.6850 O.3 1 BUYX -0.2870 1442 2 S2 -11.0024 -4.8493 15.4979 S.3 1 BUYX -0.1340 1443 3 C3 -10.2546 -4.7066 13.8769 C.2 1 BUYX 0.6410 1444 4 N4 -10.5183 -5.7297 12.9609 N.3 1 BUYX -0.7882 1445 5 C5 -10.6687 -7.1263 13.3964 C.3 1 BUYX 0.3691 1446 6 C6 -11.4672 -7.2479 14.6864 C.3 1 BUYX 0.2800 1447 7 N7 -9.5194 -3.6878 13.5346 N.2 1 BUYX -0.6610 1448 8 C8 -9.3306 -2.6693 14.4317 C.2 1 BUYX 0.6948 1449 9 O9 -10.1666 -1.8015 14.6565 O.2 1 BUYX -0.5700 1450 10 C10 -8.0000 -2.6159 15.1126 C.2 1 BUYX 0.0862 1451 11 C11 -7.7798 -1.6487 16.1028 C.2 1 BUYX -0.1500 1452 12 C12 -6.5488 -1.5807 16.7581 C.2 1 BUYX -0.1500 1453 13 C13 -5.5325 -2.4764 16.4274 C.2 1 BUYX -0.1500 1454 14 C14 -5.7431 -3.4404 15.4416 C.2 1 BUYX -0.1500 1455 15 C15 -6.9733 -3.5118 14.7838 C.2 1 BUYX -0.1500 1456 16 C16 -10.0157 -5.5824 11.5961 C.3 1 BUYX 0.3691 1457 17 H51 -9.6660 -7.5457 13.5462 H 1 BUYX 0.0000 1458 18 H52 -11.1658 -7.7146 12.6168 H 1 BUYX 0.0000 1459 19 H61 -11.4907 -8.2928 15.0127 H 1 BUYX 0.0000 1460 20 H62 -12.5061 -6.9148 14.5662 H 1 BUYX 0.0000 1461 21 H11 -8.5681 -0.9465 16.3675 H 1 BUYX 0.1500 1462 22 H12 -6.3846 -0.8288 17.5260 H 1 BUYX 0.1500 1463 23 H13 -4.5743 -2.4220 16.9384 H 1 BUYX 0.1500 1464 24 H14 -4.9483 -4.1360 15.1840 H 1 BUYX 0.1500 1465 25 H15 -7.1189 -4.2653 14.0144 H 1 BUYX 0.1500 1466 26 H161 -8.9284 -5.7102 11.5709 H 1 BUYX 0.0000 1467 27 H162 -10.4654 -6.3262 10.9295 H 1 BUYX 0.0000 1468 28 H163 -10.2688 -4.5976 11.1888 H 1 BUYX 0.0000 1469@<TRIPOS>BOND 1470 1 1 2 1 1471 2 1 6 1 1472 3 2 3 1 1473 4 3 4 am 1474 5 3 7 2 1475 6 4 5 1 1476 7 4 16 1 1477 8 5 6 1 1478 9 5 17 1 1479 10 5 18 1 1480 11 6 19 1 1481 12 6 20 1 1482 13 7 8 am 1483 14 8 9 2 1484 15 8 10 1 1485 16 10 11 2 1486 17 10 15 1 1487 18 11 12 1 1488 19 11 21 1 1489 20 12 13 2 1490 21 12 22 1 1491 22 13 14 1 1492 23 13 23 1 1493 24 14 15 2 1494 25 14 24 1 1495 26 15 25 1 1496 27 16 26 1 1497 28 16 27 1 1498 29 16 28 1 1499@<TRIPOS>SUBSTRUCTURE 1500 1 BUYX 1 1501@<TRIPOS>COMMENT 1502COMMENT 3-BENZOYLIMINO-4-METHYL-1,2,4-OXATHIAZANE (NEUTRON STUDY, A 1503@<TRIPOS>MOLECULE 1504CABWEH10 1505 23 24 1 0 0 1506SMALL 1507USER_CHARGES 1508@<TRIPOS>ATOM 1509 1 S1 -7.0844 -3.3914 16.7311 S.1 1 CABW 1.0896 1510 2 C10 -9.9453 -3.1879 12.9717 C.2 1 CABW -0.1500 1511 3 O1 -5.8165 -4.0882 16.6163 O.2 1 CABW -0.6500 1512 4 O2 -7.1911 -2.1352 17.4498 O.2 1 CABW -0.6500 1513 5 C1 -7.7753 -3.1792 15.0950 C.3 1 CABW 0.2434 1514 6 C2 -8.9459 -4.1234 15.0696 C.2 1 CABW -0.1666 1515 7 C3 -9.2088 -4.7795 16.2133 C.2 1 CABW -0.2882 1516 8 C4 -8.3038 -4.5264 17.3761 C.3 1 CABW 0.2434 1517 9 C5 -9.7437 -4.2725 13.8381 C.2 1 CABW 0.0284 1518 10 C6 -10.2958 -5.5133 13.4817 C.2 1 CABW -0.1500 1519 11 C7 -11.0358 -5.6617 12.3048 C.2 1 CABW -0.1500 1520 12 C8 -11.2321 -4.5718 11.4623 C.2 1 CABW -0.1500 1521 13 C9 -10.6865 -3.3353 11.7949 C.2 1 CABW -0.1500 1522 14 H11 -7.0137 -3.4457 14.3580 H 1 CABW 0.0000 1523 15 H12 -8.0771 -2.1343 14.9909 H 1 CABW 0.0000 1524 16 H3 -10.0401 -5.4655 16.3330 H 1 CABW 0.1500 1525 17 H41 -7.8042 -5.4398 17.7050 H 1 CABW 0.0000 1526 18 H42 -8.8368 -4.0512 18.2021 H 1 CABW 0.0000 1527 19 H6 -10.1444 -6.3903 14.1067 H 1 CABW 0.1500 1528 20 H7 -11.4536 -6.6312 12.0454 H 1 CABW 0.1500 1529 21 H8 -11.8071 -4.6861 10.5471 H 1 CABW 0.1500 1530 22 H9 -10.8384 -2.4814 11.1392 H 1 CABW 0.1500 1531 23 H10 -9.5465 -2.2029 13.2005 H 1 CABW 0.1500 1532@<TRIPOS>BOND 1533 1 1 8 1 1534 2 1 5 1 1535 3 1 4 2 1536 4 1 3 2 1537 5 2 23 1 1538 6 2 13 2 1539 7 2 9 1 1540 8 5 15 1 1541 9 5 14 1 1542 10 5 6 1 1543 11 6 9 1 1544 12 6 7 2 1545 13 7 16 1 1546 14 7 8 1 1547 15 8 18 1 1548 16 8 17 1 1549 17 9 10 2 1550 18 10 19 1 1551 19 10 11 1 1552 20 11 20 1 1553 21 11 12 2 1554 22 12 21 1 1555 23 12 13 1 1556 24 13 22 1 1557@<TRIPOS>SUBSTRUCTURE 1558 1 CABW 1 1559@<TRIPOS>COMMENT 1560COMMENT 3-PHENYL-3-THIOLENE-1,1-DIOXIDE (AT -120 DEG.C) 1561@<TRIPOS>MOLECULE 1562CAFORM07 1563 4 3 1 0 0 1564SMALL 1565USER_CHARGES 1566@<TRIPOS>ATOM 1567 1 C2 -8.7373 -4.0353 14.5626 C.2 1 CAFO 1.0203 1568 2 O3 -7.9790 -4.9254 15.0311 O.2 1 CAFO -0.9000 1569 3 O4 -9.7818 -3.5089 15.0304 O.3 1 CAFO -0.9000 1570 4 H2 -8.4244 -3.6375 13.5384 H 1 CAFO -0.2203 1571@<TRIPOS>BOND 1572 1 1 2 2 1573 2 1 3 1 1574 3 1 4 1 1575@<TRIPOS>SUBSTRUCTURE 1576 1 CAFO 1 1577@<TRIPOS>COMMENT 1578COMMENT CALCIUM FORMATE (NEUTRON STUDY, ALPHA FORM) 1579@<TRIPOS>MOLECULE 1580CAGREH10 1581 21 22 1 0 0 1582SMALL 1583USER_CHARGES 1584@<TRIPOS>ATOM 1585 1 S1 -10.7453 -6.2525 15.2519 S.1 1 CAFO 1.6674 1586 2 S2 -11.2747 -3.7074 16.0917 S.1 1 CAFO 1.6717 1587 3 O1 -9.3678 -5.4906 14.8964 O.3 1 CAFO -0.3337 1588 4 O2 -11.7976 -5.0837 15.4923 O.3 1 CAFO -0.3674 1589 5 O3 -11.1524 -6.9569 14.0515 O.2 1 CAFO -0.6500 1590 6 O4 -10.5567 -6.9794 16.4885 O.2 1 CAFO -0.6500 1591 7 O5 -12.3679 -2.7619 16.0293 O.2 1 CAFO -0.6500 1592 8 O6 -10.5886 -3.9631 17.3378 O.2 1 CAFO -0.6500 1593 9 N1 -10.1958 -3.3194 14.9648 N.2 1 CAFO -0.6380 1594 10 C1 -9.3428 -4.1953 14.5717 C.2 1 CAFO 0.5138 1595 11 C2 -8.2070 -3.8794 13.6713 C.2 1 CAFO 0.0862 1596 12 C3 -8.0537 -2.5625 13.2144 C.2 1 CAFO -0.1500 1597 13 C4 -6.9974 -2.2297 12.3636 C.2 1 CAFO -0.1500 1598 14 C5 -6.0886 -3.2074 11.9641 C.2 1 CAFO -0.1500 1599 15 C6 -6.2325 -4.5188 12.4138 C.2 1 CAFO -0.1500 1600 16 C7 -7.2875 -4.8573 13.2652 C.2 1 CAFO -0.1500 1601 17 H3 -8.7505 -1.7817 13.5133 H 1 CAFO 0.1500 1602 18 H4 -6.8836 -1.2064 12.0128 H 1 CAFO 0.1500 1603 19 H5 -5.2662 -2.9468 11.3017 H 1 CAFO 0.1500 1604 20 H6 -5.5207 -5.2796 12.1006 H 1 CAFO 0.1500 1605 21 H7 -7.3685 -5.8892 13.5979 H 1 CAFO 0.1500 1606@<TRIPOS>BOND 1607 1 1 3 1 1608 2 1 4 1 1609 3 1 5 2 1610 4 1 6 2 1611 5 2 4 1 1612 6 2 7 2 1613 7 2 8 2 1614 8 2 9 1 1615 9 3 10 1 1616 10 9 10 2 1617 11 10 11 1 1618 12 11 12 2 1619 13 11 16 1 1620 14 12 13 1 1621 15 12 17 1 1622 16 13 14 2 1623 17 13 18 1 1624 18 14 15 1 1625 19 14 19 1 1626 20 15 16 2 1627 21 15 20 1 1628 22 16 21 1 1629@<TRIPOS>SUBSTRUCTURE 1630 1 CAFO 1 1631@<TRIPOS>COMMENT 1632COMMENT 6-PHENYL-1,3,2,4,5-DIOXADITHIAZINE-2,2,4,4-TETROXIDE 1633@<TRIPOS>MOLECULE 1634CALXES20 1635 27 26 1 0 0 1636SMALL 1637USER_CHARGES 1638@<TRIPOS>ATOM 1639 1 N1 -11.0292 -5.8950 13.7243 N.3 1 CALX -0.8530 1640 2 C1 -11.3292 -4.4837 14.0370 C.3 1 CALX 0.5640 1641 3 C2 -12.1765 -4.4381 15.2995 C.3 1 CALX 0.0000 1642 4 C3 -10.0616 -3.6026 14.1499 C.2 1 CALX 0.5690 1643 5 O1 -9.7805 -2.7802 13.2798 O.2 1 CALX -0.5700 1644 6 N2 -9.2778 -3.7953 15.2686 N.3 1 CALX -0.7301 1645 7 C4 -7.9950 -3.1042 15.4292 C.3 1 CALX 0.3611 1646 8 C5 -6.8871 -4.1333 15.2090 C.2 1 CALX 0.5690 1647 9 O2 -6.3019 -4.6704 16.1451 O.2 1 CALX -0.5700 1648 10 N3 -6.7401 -4.5149 13.8830 N.3 1 CALX -0.7301 1649 11 C6 -6.7959 -5.9615 13.6204 C.3 1 CALX 0.1941 1650 12 C7 -8.2534 -6.4417 13.6277 C.2 1 CALX 0.9060 1651 13 O3 -8.8542 -6.5721 14.7450 O.2 1 CALX -0.9000 1652 14 O4 -8.8941 -6.4172 12.5299 O.3 1 CALX -0.9000 1653 15 H1 -10.3751 -6.3177 14.4304 H 1 CALX 0.4500 1654 16 H2 -11.8021 -6.5385 13.5767 H 1 CALX 0.4500 1655 17 H3 -10.3856 -5.9826 12.8936 H 1 CALX 0.4500 1656 18 H4 -12.4036 -3.4027 15.5755 H 1 CALX 0.0000 1657 19 H5 -11.6667 -4.9026 16.1508 H 1 CALX 0.0000 1658 20 H6 -13.1263 -4.9634 15.1515 H 1 CALX 0.0000 1659 21 H7 -11.9179 -4.1085 13.1924 H 1 CALX 0.0000 1660 22 H8 -9.2761 -4.7408 15.6626 H 1 CALX 0.3700 1661 23 H9 -7.9384 -2.7332 16.4564 H 1 CALX 0.0000 1662 24 H10 -7.8883 -2.2673 14.7338 H 1 CALX 0.0000 1663 25 H11 -7.2946 -3.9818 13.2199 H 1 CALX 0.3700 1664 26 H12 -6.2185 -6.5053 14.3745 H 1 CALX 0.0000 1665 27 H13 -6.3484 -6.1314 12.6366 H 1 CALX 0.0000 1666@<TRIPOS>BOND 1667 1 1 2 1 1668 2 1 15 1 1669 3 1 16 1 1670 4 1 17 1 1671 5 2 3 1 1672 6 2 4 1 1673 7 2 21 1 1674 8 3 18 1 1675 9 3 19 1 1676 10 3 20 1 1677 11 4 5 2 1678 12 4 6 am 1679 13 6 7 1 1680 14 6 22 1 1681 15 7 8 1 1682 16 7 23 1 1683 17 7 24 1 1684 18 8 9 2 1685 19 8 10 am 1686 20 10 11 1 1687 21 10 25 1 1688 22 11 12 1 1689 23 11 26 1 1690 24 11 27 1 1691 25 12 13 2 1692 26 12 14 1 1693@<TRIPOS>SUBSTRUCTURE 1694 1 CALX 1 1695@<TRIPOS>COMMENT 1696COMMENT L-ALANYL-GLYCYL-GLYCINE MONOHYDRATE PEPSEQ A=3 ALA-GLY-GLY 1697@<TRIPOS>MOLECULE 1698CAMALD03 1699 9 8 1 0 0 1700SMALL 1701USER_CHARGES 1702@<TRIPOS>ATOM 1703 1 C1 -7.5941 -3.5863 14.4239 C.2 1 CAMA 0.9060 1704 2 C2 -8.7777 -4.4242 14.8322 C.3 1 CAMA -0.2120 1705 3 C3 -9.9333 -4.1879 13.8950 C.2 1 CAMA 0.9060 1706 4 O1 -7.1751 -2.7696 15.3078 O.2 1 CAMA -0.9000 1707 5 O2 -7.0173 -3.8790 13.3337 O.3 1 CAMA -0.9000 1708 6 O3 -10.3579 -5.2221 13.2837 O.3 1 CAMA -0.9000 1709 7 O4 -10.4881 -3.0484 13.9246 O.2 1 CAMA -0.9000 1710 8 H21 -9.0950 -4.1811 15.8529 H 1 CAMA 0.0000 1711 9 H22 -8.4815 -5.4796 14.8291 H 1 CAMA 0.0000 1712@<TRIPOS>BOND 1713 1 1 5 1 1714 2 1 4 2 1715 3 1 2 1 1716 4 2 9 1 1717 5 2 8 1 1718 6 2 3 1 1719 7 3 7 2 1720 8 3 6 1 1721@<TRIPOS>SUBSTRUCTURE 1722 1 CAMA 1 1723@<TRIPOS>COMMENT 1724COMMENT CALCIUM MALONATE DIHYDRATE (NEUTRON STUDY) 1725@<TRIPOS>MOLECULE 1726CEFMEN 1727 50 53 1 0 0 1728SMALL 1729USER_CHARGES 1730@<TRIPOS>ATOM 1731 1 S1 2.7747 9.1942 7.3740 S.3 1 CEFM -0.4470 1732 2 S2 6.1927 10.3546 14.7781 S.3 1 CEFM -0.0800 1733 3 S3 0.5782 7.0155 3.4380 S.3 1 CEFM -0.2860 1734 4 O1 6.7133 7.4541 6.7534 O.2 1 CEFM -0.5700 1735 5 O2 5.5406 5.6595 4.4165 O.2 1 CEFM -0.5700 1736 6 O3 5.1947 7.6005 3.3570 O.3 1 CEFM -0.6500 1737 7 O4 3.8266 8.7650 10.9777 O.2 1 CEFM -0.5700 1738 8 O5 4.8532 11.6090 8.8862 O.3 1 CEFM -0.2170 1739 9 N1 4.3756 7.1940 6.6501 N.3 1 CEFM -0.3940 1740 10 N2 5.3199 8.9618 9.2418 N.3 1 CEFM -0.6550 1741 11 N3 5.3041 11.8065 10.1972 N.2 1 CEFM -0.5130 1742 12 N4 6.1694 12.0295 12.8402 N.2 1 CEFM -0.5653 1743 13 N5 7.0125 12.8983 14.8303 N.3 1 CEFM -0.8840 1744 14 N6 -0.0297 4.3569 3.5876 N.3 1 CEFM 0.3140 1745 15 N7 0.5450 3.1655 3.8278 N.2 1 CEFM -0.4180 1746 16 N8 1.8268 3.4357 4.0395 N.2 1 CEFM 0.0000 1747 17 N9 2.0706 4.7854 3.9404 N.2 1 CEFM -0.3381 1748 18 C1 1.8644 8.4667 5.9823 C.3 1 CEFM 0.3682 1749 19 C2 2.7695 7.7631 4.9893 C.2 1 CEFM -0.2764 1750 20 C3 3.9762 7.2552 5.3443 C.2 1 CEFM 0.1234 1751 21 C4 3.5910 7.6255 7.7915 C.3 1 CEFM 0.4420 1752 22 C5 4.9334 7.6886 8.5857 C.3 1 CEFM 0.2780 1753 23 C6 5.5941 7.4036 7.2070 C.2 1 CEFM 0.5770 1754 24 C7 4.9518 6.7228 4.3491 C.2 1 CEFM 0.7056 1755 25 C8 4.6914 9.3985 10.3886 C.2 1 CEFM 0.6300 1756 26 C9 5.2008 10.7357 10.9366 C.2 1 CEFM 0.5360 1757 27 C10 4.8585 12.8649 8.2157 C.3 1 CEFM 0.2800 1758 28 C11 5.6331 10.8410 12.3346 C.2 1 CEFM 0.1412 1759 29 C12 5.5795 9.8209 13.2695 C.2 1 CEFM -0.1100 1760 30 C13 6.4809 11.9023 14.1035 C.2 1 CEFM 0.4621 1761 31 C14 2.2439 7.7461 3.5651 C.3 1 CEFM 0.3682 1762 32 C15 0.9140 5.3389 3.6638 C.2 1 CEFM 0.2425 1763 33 C16 -1.4348 4.4495 3.3089 C.3 1 CEFM 0.2556 1764 34 H11 1.3448 9.2991 5.4960 H 1 CEFM 0.0000 1765 35 H12 1.1081 7.7749 6.3679 H 1 CEFM 0.0000 1766 36 H31 5.9150 7.1599 2.8575 H 1 CEFM 0.5000 1767 37 H41 2.9100 6.8480 8.1562 H 1 CEFM 0.0000 1768 38 H51 5.0727 6.8461 9.2763 H 1 CEFM 0.0000 1769 39 H21 5.8776 9.6556 8.7465 H 1 CEFM 0.3700 1770 40 H103 5.8734 13.2729 8.1843 H 1 CEFM 0.0000 1771 41 H121 5.2140 8.8098 13.1571 H 1 CEFM 0.1500 1772 42 H510 7.4023 13.6586 14.2837 H 1 CEFM 0.4000 1773 43 H520 7.5756 12.6401 15.6309 H 1 CEFM 0.4000 1774 44 H141 2.8820 7.2060 2.8626 H 1 CEFM 0.0000 1775 45 H142 2.1812 8.7782 3.2022 H 1 CEFM 0.0000 1776 46 H1 4.5082 12.7106 7.1919 H 1 CEFM 0.0000 1777 47 H2 4.1842 13.5650 8.7183 H 1 CEFM 0.0000 1778 48 H4 -1.9061 5.0611 4.0821 H 1 CEFM 0.0000 1779 49 H5 -1.5685 4.9021 2.3233 H 1 CEFM 0.0000 1780 50 H6 -1.8768 3.4495 3.3140 H 1 CEFM 0.0000 1781@<TRIPOS>BOND 1782 1 1 18 1 1783 2 1 21 1 1784 3 2 29 1 1785 4 2 30 1 1786 5 3 31 1 1787 6 3 32 1 1788 7 4 23 2 1789 8 5 24 2 1790 9 6 24 1 1791 10 6 36 1 1792 11 7 25 2 1793 12 8 11 1 1794 13 8 27 1 1795 14 9 20 1 1796 15 9 21 1 1797 16 9 23 am 1798 17 10 22 1 1799 18 10 25 am 1800 19 10 39 1 1801 20 11 26 2 1802 21 12 28 1 1803 22 12 30 2 1804 23 13 30 am 1805 24 13 42 1 1806 25 13 43 1 1807 26 14 15 1 1808 27 14 32 am 1809 28 14 33 1 1810 29 15 16 2 1811 30 16 17 1 1812 31 17 32 2 1813 32 18 19 1 1814 33 18 34 1 1815 34 18 35 1 1816 35 19 20 2 1817 36 19 31 1 1818 37 20 24 1 1819 38 21 22 1 1820 39 21 37 1 1821 40 22 23 1 1822 41 22 38 1 1823 42 25 26 1 1824 43 26 28 1 1825 44 27 40 1 1826 45 27 46 1 1827 46 27 47 1 1828 47 28 29 2 1829 48 29 41 1 1830 49 31 44 1 1831 50 31 45 1 1832 51 33 48 1 1833 52 33 49 1 1834 53 33 50 1 1835@<TRIPOS>SUBSTRUCTURE 1836 1 CEFM 1 1837@<TRIPOS>COMMENT 1838COMMENT 7BETA-(2-(2-AMINOTHIAZOL-4-YL)-(Z)-2-METHOXYIMINOACETAMIDO) 1839@<TRIPOS>MOLECULE 1840CETROI01 1841 32 33 1 0 0 1842SMALL 1843USER_CHARGES 1844@<TRIPOS>ATOM 1845 1 S1 -10.1245 -2.8069 15.6056 S.3 1 UNCH -0.4600 1846 2 C1 -8.7529 -1.5871 15.4788 C.3 1 UNCH 0.4300 1847 3 C2 -7.3994 -2.3087 15.6646 C.3 1 UNCH 0.2800 1848 4 O1 -7.1412 -3.2893 14.6431 O.3 1 UNCH -0.5600 1849 5 C3 -8.0594 -4.3980 14.6933 C.3 1 UNCH 0.2800 1850 6 C4 -7.5921 -5.4254 13.6549 C.3 1 UNCH 0.2800 1851 7 C5 -8.5592 -6.6104 13.5784 C.3 1 UNCH 0.2800 1852 8 C6 -9.9863 -6.1015 13.3479 C.3 1 UNCH 0.2800 1853 9 O2 -10.3550 -5.1530 14.3696 O.3 1 UNCH -0.5600 1854 10 C7 -9.5107 -4.0007 14.3666 C.3 1 UNCH 0.5100 1855 11 C8 -8.8142 -0.8361 14.2101 C.1 1 UNCH 0.3571 1856 12 N1 -8.8581 -0.2519 13.2077 N.1 1 UNCH -0.5571 1857 13 C9 -6.2172 -1.3396 15.6642 C.3 1 UNCH 0.0000 1858 14 O3 -6.2859 -5.9191 13.9956 O.3 1 UNCH -0.6800 1859 15 O4 -8.1463 -7.4838 12.5275 O.3 1 UNCH -0.6800 1860 16 C10 -11.0040 -7.2457 13.3940 C.3 1 UNCH 0.2800 1861 17 O5 -12.3211 -6.7211 13.2100 O.3 1 UNCH -0.6800 1862 18 H1 -8.8928 -0.8817 16.3060 H 1 UNCH 0.0000 1863 19 H2 -7.3883 -2.8189 16.6380 H 1 UNCH 0.0000 1864 20 H3 -7.9863 -4.8651 15.6857 H 1 UNCH 0.0000 1865 21 H4 -7.4837 -4.9571 12.6683 H 1 UNCH 0.0000 1866 22 H5 -8.5045 -7.1802 14.5147 H 1 UNCH 0.0000 1867 23 H6 -10.0760 -5.6074 12.3712 H 1 UNCH 0.0000 1868 24 H7 -9.5773 -3.5104 13.3882 H 1 UNCH 0.0000 1869 25 H8 -6.3466 -0.5523 16.4128 H 1 UNCH 0.0000 1870 26 H9 -6.0725 -0.8782 14.6816 H 1 UNCH 0.0000 1871 27 H10 -5.2902 -1.8797 15.8873 H 1 UNCH 0.0000 1872 28 H11 -10.8181 -7.9851 12.6099 H 1 UNCH 0.0000 1873 29 H12 -10.9890 -7.7484 14.3667 H 1 UNCH 0.0000 1874 30 H13 -5.7293 -5.1248 14.1218 H 1 UNCH 0.4000 1875 31 H14 -7.1878 -7.6263 12.6675 H 1 UNCH 0.4000 1876 32 H15 -12.3944 -5.9707 13.8311 H 1 UNCH 0.4000 1877@<TRIPOS>BOND 1878 1 1 2 1 1879 2 1 10 1 1880 3 2 3 1 1881 4 2 11 1 1882 5 2 18 1 1883 6 3 4 1 1884 7 3 13 1 1885 8 3 19 1 1886 9 4 5 1 1887 10 5 6 1 1888 11 5 10 1 1889 12 5 20 1 1890 13 6 7 1 1891 14 6 14 1 1892 15 6 21 1 1893 16 7 8 1 1894 17 7 15 1 1895 18 7 22 1 1896 19 8 9 1 1897 20 8 16 1 1898 21 8 23 1 1899 22 9 10 1 1900 23 10 24 1 1901 24 11 12 3 1902 25 13 25 1 1903 26 13 26 1 1904 27 13 27 1 1905 28 14 30 1 1906 29 15 31 1 1907 30 16 17 1 1908 31 16 28 1 1909 32 16 29 1 1910 33 17 32 1 1911@<TRIPOS>SUBSTRUCTURE 1912 1 UNCH 1 1913@<TRIPOS>COMMENT 1914COMMENT 1,2-S,O-(1R,2S-1-CYANO-2-METHYL-1,2-ETHANEDIYL)-1-THIO-BETA 1915@<TRIPOS>MOLECULE 1916CEWCUC10 1917 35 37 1 0 0 1918SMALL 1919USER_CHARGES 1920@<TRIPOS>ATOM 1921 1 P1 -8.3178 -2.6921 13.5710 P 1 UNCH 1.1170 1922 2 O1 -7.2438 -1.7268 13.0951 O.2 1 UNCH -0.7000 1923 3 C1 -9.7762 -2.6024 12.5128 C.2 1 UNCH -0.1390 1924 4 C2 -10.1555 -1.3540 11.9941 C.2 1 UNCH -0.1500 1925 5 C3 -11.2840 -1.2316 11.1834 C.2 1 UNCH -0.1500 1926 6 C4 -12.0470 -2.3565 10.8794 C.2 1 UNCH -0.1500 1927 7 C5 -11.6809 -3.6031 11.3834 C.2 1 UNCH -0.1500 1928 8 C6 -10.5516 -3.7271 12.1954 C.2 1 UNCH -0.1500 1929 9 C7 -7.7113 -4.3910 13.5447 C.2 1 UNCH -0.1390 1930 10 C8 -6.8470 -4.7810 12.5093 C.2 1 UNCH -0.1500 1931 11 C9 -6.3635 -6.0876 12.4379 C.2 1 UNCH -0.1500 1932 12 C10 -6.7371 -7.0207 13.4022 C.2 1 UNCH -0.1500 1933 13 C11 -7.5911 -6.6475 14.4383 C.2 1 UNCH -0.1500 1934 14 C12 -8.0760 -5.3401 14.5108 C.2 1 UNCH -0.1500 1935 15 C13 -8.8264 -2.3058 15.2582 C.2 1 UNCH -0.1390 1936 16 C14 -7.8557 -1.8556 16.1673 C.2 1 UNCH -0.1500 1937 17 C15 -8.1974 -1.5585 17.4867 C.2 1 UNCH -0.1500 1938 18 C16 -9.5150 -1.7062 17.9136 C.2 1 UNCH -0.1500 1939 19 C17 -10.4905 -2.1481 17.0219 C.2 1 UNCH -0.1500 1940 20 C18 -10.1498 -2.4462 15.7010 C.2 1 UNCH -0.1500 1941 21 H10 -9.5582 -0.4721 12.2224 H 1 UNCH 0.1500 1942 22 H11 -11.5638 -0.2591 10.7861 H 1 UNCH 0.1500 1943 23 H12 -12.9244 -2.2624 10.2448 H 1 UNCH 0.1500 1944 24 H13 -12.2739 -4.4814 11.1400 H 1 UNCH 0.1500 1945 25 H14 -10.2859 -4.7112 12.5730 H 1 UNCH 0.1500 1946 26 H15 -6.5456 -4.0534 11.7567 H 1 UNCH 0.1500 1947 27 H16 -5.6923 -6.3745 11.6324 H 1 UNCH 0.1500 1948 28 H17 -6.3578 -8.0380 13.3491 H 1 UNCH 0.1500 1949 29 H18 -7.8766 -7.3755 15.1938 H 1 UNCH 0.1500 1950 30 H19 -8.7381 -5.0738 15.3308 H 1 UNCH 0.1500 1951 31 H20 -6.8252 -1.7312 15.8368 H 1 UNCH 0.1500 1952 32 H21 -7.4359 -1.2078 18.1786 H 1 UNCH 0.1500 1953 33 H22 -9.7826 -1.4714 18.9406 H 1 UNCH 0.1500 1954 34 H23 -11.5198 -2.2567 17.3551 H 1 UNCH 0.1500 1955 35 H24 -10.9301 -2.7860 15.0248 H 1 UNCH 0.1500 1956@<TRIPOS>BOND 1957 1 1 2 2 1958 2 1 3 1 1959 3 1 9 1 1960 4 1 15 1 1961 5 3 4 2 1962 6 3 8 1 1963 7 4 5 1 1964 8 4 21 1 1965 9 5 6 2 1966 10 5 22 1 1967 11 6 7 1 1968 12 6 23 1 1969 13 7 8 2 1970 14 7 24 1 1971 15 8 25 1 1972 16 9 10 2 1973 17 9 14 1 1974 18 10 11 1 1975 19 10 26 1 1976 20 11 12 2 1977 21 11 27 1 1978 22 12 13 1 1979 23 12 28 1 1980 24 13 14 2 1981 25 13 29 1 1982 26 14 30 1 1983 27 15 16 2 1984 28 15 20 1 1985 29 16 17 1 1986 30 16 31 1 1987 31 17 18 2 1988 32 17 32 1 1989 33 18 19 1 1990 34 18 33 1 1991 35 19 20 2 1992 36 19 34 1 1993 37 20 35 1 1994@<TRIPOS>SUBSTRUCTURE 1995 1 UNCH 1 1996@<TRIPOS>COMMENT 1997COMMENT 5-METHYL-6-PHENYL-1,2,3-OXATHIAZIN-4(3H)-OL 2,2-DIOXIDE TRI 1998@<TRIPOS>MOLECULE 1999CEWVIJ10 2000 30 31 1 0 0 2001SMALL 2002USER_CHARGES 2003@<TRIPOS>ATOM 2004 1 O1 -10.1068 -2.8222 15.4864 O.2 1 UNCH -0.5700 2005 2 O2 -6.9403 -2.0574 12.1918 O.2 1 UNCH -0.5700 2006 3 N1 -8.5421 -2.4095 13.8467 N.3 1 UNCH -0.4201 2007 4 N2 -9.4581 -4.6030 14.1781 N.3 1 UNCH -0.4231 2008 5 N3 -7.1893 -4.9348 11.5521 N.3 1 UNCH 0.0332 2009 6 N4 -8.5669 -6.2956 12.6507 N.2 1 UNCH -0.5653 2010 7 C1 -9.4153 -3.2581 14.5608 C.2 1 UNCH 0.6900 2011 8 C2 -8.6540 -5.0302 13.1477 C.2 1 UNCH 0.2902 2012 9 C3 -7.8224 -4.1777 12.4933 C.2 1 UNCH -0.2366 2013 10 C4 -7.7049 -2.7995 12.7993 C.2 1 UNCH 0.7150 2014 11 C5 -7.6728 -6.2106 11.6856 C.2 1 UNCH 0.0365 2015 12 C6 -8.5148 -1.0209 14.2617 C.3 1 UNCH 0.3001 2016 13 C7 -10.3321 -5.5408 14.8795 C.3 1 UNCH 0.3001 2017 14 C8 -9.5898 -6.4164 15.9080 C.3 1 UNCH 0.0000 2018 15 C9 -10.5352 -7.4884 16.4536 C.3 1 UNCH 0.0000 2019 16 C10 -9.0187 -5.5917 17.0627 C.3 1 UNCH 0.0000 2020 17 H1 -6.4979 -4.6105 10.8878 H 1 UNCH 0.2700 2021 18 H2 -7.3382 -7.0258 11.0569 H 1 UNCH 0.1500 2022 19 H3 -8.1906 -0.9700 15.3063 H 1 UNCH 0.0000 2023 20 H4 -9.5263 -0.6073 14.1932 H 1 UNCH 0.0000 2024 21 H5 -7.8418 -0.4139 13.6511 H 1 UNCH 0.0000 2025 22 H6 -11.1391 -4.9889 15.3765 H 1 UNCH 0.0000 2026 23 H7 -10.8159 -6.1732 14.1238 H 1 UNCH 0.0000 2027 24 H8 -8.7542 -6.9269 15.4134 H 1 UNCH 0.0000 2028 25 H9 -10.9192 -8.1172 15.6433 H 1 UNCH 0.0000 2029 26 H10 -11.3907 -7.0391 16.9695 H 1 UNCH 0.0000 2030 27 H11 -10.0159 -8.1410 17.1635 H 1 UNCH 0.0000 2031 28 H12 -8.2629 -4.8840 16.7083 H 1 UNCH 0.0000 2032 29 H13 -8.5357 -6.2410 17.8009 H 1 UNCH 0.0000 2033 30 H14 -9.8045 -5.0260 17.5744 H 1 UNCH 0.0000 2034@<TRIPOS>BOND 2035 1 1 7 2 2036 2 2 10 2 2037 3 3 7 am 2038 4 3 10 am 2039 5 3 12 1 2040 6 4 7 am 2041 7 4 8 1 2042 8 4 13 1 2043 9 5 9 1 2044 10 5 11 am 2045 11 5 17 1 2046 12 6 8 1 2047 13 6 11 2 2048 14 8 9 2 2049 15 9 10 1 2050 16 11 18 1 2051 17 12 19 1 2052 18 12 20 1 2053 19 12 21 1 2054 20 13 14 1 2055 21 13 22 1 2056 22 13 23 1 2057 23 14 15 1 2058 24 14 16 1 2059 25 14 24 1 2060 26 15 25 1 2061 27 15 26 1 2062 28 15 27 1 2063 29 16 28 1 2064 30 16 29 1 2065 31 16 30 1 2066@<TRIPOS>SUBSTRUCTURE 2067 1 UNCH 1 2068@<TRIPOS>COMMENT 2069COMMENT 3-ISOBUTYL-1-METHYLXANTHINE 2070@<TRIPOS>MOLECULE 2071CEWYIM30 2072 22 24 1 0 0 2073SMALL 2074USER_CHARGES 2075@<TRIPOS>ATOM 2076 1 O1 -7.5087 -7.0390 14.0442 O.3 1 CEWY -0.5325 2077 2 O2 -7.6929 -5.1149 17.2584 O.3 1 CEWY -0.5325 2078 3 C1 -8.5935 -4.9085 14.0806 C.2 1 CEWY 0.0000 2079 4 C2 -8.1176 -6.0006 13.4243 C.2 1 CEWY 0.0825 2080 5 C3 -8.3126 -6.0282 12.0434 C.2 1 CEWY -0.1500 2081 6 C4 -9.0075 -4.9788 11.3837 C.2 1 CEWY -0.1500 2082 7 C5 -9.5211 -3.8832 12.0924 C.2 1 CEWY -0.1500 2083 8 C6 -9.2879 -3.8953 13.4359 C.2 1 CEWY 0.0000 2084 9 C7 -8.7401 -4.2346 15.2974 C.2 1 CEWY 0.0000 2085 10 C8 -8.4675 -4.1996 16.6295 C.2 1 CEWY 0.0825 2086 11 C9 -9.0090 -3.1321 17.3456 C.2 1 CEWY -0.1500 2087 12 C10 -9.7697 -2.1258 16.6913 C.2 1 CEWY -0.1500 2088 13 C11 -10.0021 -2.1677 15.3091 C.2 1 CEWY -0.1500 2089 14 C12 -9.4671 -3.2404 14.6590 C.2 1 CEWY 0.0000 2090 15 H1 -7.8458 -7.0670 14.9565 H 1 CEWY 0.4500 2091 16 H2 -7.0797 -5.4770 16.5954 H 1 CEWY 0.4500 2092 17 H3 -7.9437 -6.8719 11.4649 H 1 CEWY 0.1500 2093 18 H4 -9.1501 -5.0359 10.3062 H 1 CEWY 0.1500 2094 19 H5 -10.0616 -3.0843 11.6020 H 1 CEWY 0.1500 2095 20 H6 -8.8327 -3.0581 18.4162 H 1 CEWY 0.1500 2096 21 H7 -10.1702 -1.3015 17.2784 H 1 CEWY 0.1500 2097 22 H8 -10.5702 -1.4010 14.7987 H 1 CEWY 0.1500 2098@<TRIPOS>BOND 2099 1 1 15 1 2100 2 1 4 1 2101 3 2 16 1 2102 4 2 10 1 2103 5 3 9 1 2104 6 3 8 1 2105 7 3 4 2 2106 8 4 5 1 2107 9 5 17 1 2108 10 5 6 2 2109 11 6 18 1 2110 12 6 7 1 2111 13 7 19 1 2112 14 7 8 2 2113 15 8 14 1 2114 16 9 14 1 2115 17 9 10 2 2116 18 10 11 1 2117 19 11 20 1 2118 20 11 12 2 2119 21 12 21 1 2120 22 12 13 1 2121 23 13 22 1 2122 24 13 14 2 2123@<TRIPOS>SUBSTRUCTURE 2124 1 CEWY 1 2125@<TRIPOS>COMMENT 2126COMMENT 1,2,6-TRIMETHYL-4-PYRIDONE 1,8-BIPHENYLENEDIOL CLATHRATE (A 2127@<TRIPOS>MOLECULE 2128CIHWUL10 2129 17 19 1 0 0 2130SMALL 2131USER_CHARGES 2132@<TRIPOS>ATOM 2133 1 O1 -9.9153 -6.3245 16.0386 O.3 1 UNCH -0.2960 2134 2 O2 -7.1386 -4.2024 14.6412 O.3 1 UNCH -0.2960 2135 3 O3 -9.7006 -2.1219 12.8319 O.3 1 UNCH -0.2960 2136 4 C1 -9.8302 -5.1785 16.8884 C.3 1 UNCH -0.0520 2137 5 C2 -8.6761 -5.5926 16.0086 C.3 1 UNCH 0.0480 2138 6 C3 -8.3572 -4.9601 14.6704 C.3 1 UNCH 0.0480 2139 7 C4 -8.3499 -3.4636 14.4246 C.3 1 UNCH 0.0480 2140 8 C5 -8.4695 -2.8345 13.0525 C.3 1 UNCH 0.0480 2141 9 C6 -9.4685 -3.2654 12.0066 C.3 1 UNCH -0.0520 2142 10 H1 -10.4119 -4.3077 16.6144 H 1 UNCH 0.1000 2143 11 H2 -9.7474 -5.3494 17.9544 H 1 UNCH 0.1000 2144 12 H3 -7.8339 -6.0659 16.5064 H 1 UNCH 0.1000 2145 13 H4 -8.5399 -5.5980 13.8102 H 1 UNCH 0.1000 2146 14 H5 -8.6723 -2.8296 15.2458 H 1 UNCH 0.1000 2147 15 H6 -7.5683 -2.3476 12.6893 H 1 UNCH 0.1000 2148 16 H7 -10.0717 -4.1454 12.1891 H 1 UNCH 0.1000 2149 17 H8 -9.2258 -3.0920 10.9657 H 1 UNCH 0.1000 2150@<TRIPOS>BOND 2151 1 1 4 1 2152 2 1 5 1 2153 3 2 6 1 2154 4 2 7 1 2155 5 3 8 1 2156 6 3 9 1 2157 7 4 5 1 2158 8 4 10 1 2159 9 4 11 1 2160 10 5 6 1 2161 11 5 12 1 2162 12 6 7 1 2163 13 6 13 1 2164 14 7 8 1 2165 15 7 14 1 2166 16 8 9 1 2167 17 8 15 1 2168 18 9 16 1 2169 19 9 17 1 2170@<TRIPOS>SUBSTRUCTURE 2171 1 UNCH 1 2172@<TRIPOS>COMMENT 2173COMMENT 1,2.3,4.5,6-TRIANHYDRO-D-IDITOL 2174@<TRIPOS>MOLECULE 2175CIJXOI10 2176 25 26 1 0 0 2177SMALL 2178USER_CHARGES 2179@<TRIPOS>ATOM 2180 1 C7 -9.8417 -5.6394 14.0667 C.3 1 CIJX 0.3461 2181 2 C8 -10.4457 -5.1425 15.3990 C.3 1 CIJX 0.0000 2182 3 C9 -10.0295 -3.6623 15.6502 C.3 1 CIJX 0.0000 2183 4 C10 -9.1658 -3.1809 14.4575 C.3 1 CIJX 0.1220 2184 5 C11 -8.0053 -4.1447 14.3571 C.2 1 CIJX 0.2780 2185 6 C12 -9.9968 -3.3525 13.1892 C.2 1 CIJX 0.4480 2186 7 C13 -10.3872 -4.7948 12.9021 C.3 1 CIJX 0.0610 2187 8 C14 -11.2377 -2.7649 15.9061 C.3 1 CIJX 0.0000 2188 9 C15 -6.5745 -3.7715 14.4691 C.3 1 CIJX 0.0610 2189 10 N7 -8.3665 -5.3636 14.1551 N.2 1 CIJX -0.1461 2190 11 O12 -10.2877 -2.4229 12.4513 O.2 1 CIJX -0.5700 2191 12 H1 -7.6745 -6.1156 14.0694 H 1 CIJX 0.4000 2192 13 H7 -9.9841 -6.7125 13.9138 H 1 CIJX 0.0000 2193 14 H81 -10.0799 -5.7604 16.2295 H 1 CIJX 0.0000 2194 15 H82 -11.5364 -5.2542 15.3804 H 1 CIJX 0.0000 2195 16 H9 -9.4089 -3.6388 16.5572 H 1 CIJX 0.0000 2196 17 H10 -8.8197 -2.1504 14.5685 H 1 CIJX 0.0000 2197 18 H131 -11.4768 -4.8688 12.8383 H 1 CIJX 0.0000 2198 19 H132 -9.9358 -5.0953 11.9506 H 1 CIJX 0.0000 2199 20 H141 -11.7795 -3.0981 16.7976 H 1 CIJX 0.0000 2200 21 H142 -10.9216 -1.7299 16.0723 H 1 CIJX 0.0000 2201 22 H143 -11.9399 -2.7752 15.0663 H 1 CIJX 0.0000 2202 23 H151 -6.3291 -3.0539 13.6810 H 1 CIJX 0.0000 2203 24 H152 -5.9147 -4.6389 14.3772 H 1 CIJX 0.0000 2204 25 H153 -6.4035 -3.2972 15.4397 H 1 CIJX 0.0000 2205@<TRIPOS>BOND 2206 1 1 13 1 2207 2 1 10 1 2208 3 1 7 1 2209 4 1 2 1 2210 5 2 15 1 2211 6 2 14 1 2212 7 2 3 1 2213 8 3 16 1 2214 9 3 8 1 2215 10 3 4 1 2216 11 4 17 1 2217 12 4 6 1 2218 13 4 5 1 2219 14 5 10 2 2220 15 5 9 1 2221 16 6 11 2 2222 17 6 7 1 2223 18 7 19 1 2224 19 7 18 1 2225 20 8 22 1 2226 21 8 21 1 2227 22 8 20 1 2228 23 9 25 1 2229 24 9 24 1 2230 25 9 23 1 2231 26 10 12 1 2232@<TRIPOS>SUBSTRUCTURE 2233 1 CIJX 1 2234@<TRIPOS>COMMENT 2235COMMENT 3,8-DIMETHYL-2-AZONIABICYCLO(2.2.2)OCT-2-EN-5-ONE PICRATE ( 2236@<TRIPOS>MOLECULE 2237CIKSEU10 2238 20 22 1 0 0 2239SMALL 2240USER_CHARGES 2241@<TRIPOS>ATOM 2242 1 N1 -7.3291 -5.7922 12.9144 N.2 1 CIKS -0.6210 2243 2 C2 -7.9271 -6.6596 13.6745 C.2 1 CIKS 0.6010 2244 3 N3 -8.9013 -6.3929 14.6104 N.2 1 CIKS -0.6610 2245 4 C3 -9.2559 -5.1450 14.7439 C.2 1 CIKS 0.4856 2246 5 C4 -10.3031 -4.7560 15.7315 C.2 1 CIKS 0.0794 2247 6 C5 -10.5851 -3.4403 15.7795 C.2 1 CIKS 0.0210 2248 7 N6 -10.0125 -2.4344 15.0202 N.2 1 CIKS -0.6210 2249 8 C6 -9.0944 -2.8010 14.1590 C.2 1 CIKS 0.4856 2250 9 C7 -8.4579 -1.7386 13.3249 C.2 1 CIKS -0.1356 2251 10 C8 -7.5213 -2.1394 12.4512 C.2 1 CIKS -0.1500 2252 11 C9 -7.1443 -3.5355 12.3216 C.2 1 CIKS -0.1500 2253 12 C91 -7.7257 -4.4887 13.0803 C.2 1 CIKS 0.2710 2254 13 N9 -8.7015 -4.1251 14.0005 N.3 1 CIKS -0.2000 2255 14 C10 -10.9491 -5.7087 16.5554 C.1 1 CIKS 0.4921 2256 15 N11 -11.5039 -6.4552 17.2501 N.1 1 CIKS -0.5571 2257 16 H8 -11.3411 -3.0834 16.4789 H 1 CIKS 0.1500 2258 17 H6 -8.7699 -0.7116 13.4552 H 1 CIKS 0.1500 2259 18 H5 -7.0169 -1.4205 11.8123 H 1 CIKS 0.1500 2260 19 H4 -6.3796 -3.7957 11.5961 H 1 CIKS 0.1500 2261 20 H2 -7.6374 -7.7196 13.5726 H 1 CIKS 0.0600 2262@<TRIPOS>BOND 2263 1 1 12 1 2264 2 1 2 2 2265 3 2 20 1 2266 4 2 3 am 2267 5 3 4 2 2268 6 4 13 am 2269 7 4 5 1 2270 8 5 14 1 2271 9 5 6 2 2272 10 6 16 1 2273 11 6 7 1 2274 12 7 8 2 2275 13 8 13 am 2276 14 8 9 1 2277 15 9 17 1 2278 16 9 10 2 2279 17 10 18 1 2280 18 10 11 1 2281 19 11 19 1 2282 20 11 12 2 2283 21 12 13 1 2284 22 14 15 3 2285@<TRIPOS>SUBSTRUCTURE 2286 1 CIKS 1 2287@<TRIPOS>COMMENT 2288COMMENT 4-CYANO-1,3,6-TRIAZACYCL(3.3.3)AZINE 2289@<TRIPOS>MOLECULE 2290CILBII 2291 35 35 1 0 0 2292SMALL 2293USER_CHARGES 2294@<TRIPOS>ATOM 2295 1 C1 -10.4876 -4.9553 13.7777 C.3 1 CIKS 0.5600 2296 2 C2 -9.7332 -5.3252 12.4876 C.3 1 CIKS 0.2800 2297 3 C3 -8.2770 -5.6806 12.8355 C.3 1 CIKS 0.2800 2298 4 C4 -7.6152 -4.5580 13.6674 C.3 1 CIKS 0.2800 2299 5 C5 -8.4952 -4.2561 14.8912 C.3 1 CIKS 0.2800 2300 6 C6 -7.9630 -3.0910 15.7408 C.3 1 CIKS 0.2800 2301 7 C7 -12.6317 -4.3040 14.5452 C.3 1 CIKS 0.2800 2302 8 O1 -11.8005 -4.5383 13.4154 O.3 1 CIKS -0.5600 2303 9 O2 -10.3515 -6.4809 11.9127 O.3 1 CIKS -0.2710 2304 10 O21 -12.0020 -7.1689 10.6290 O.3 1 CIKS -0.5200 2305 11 O22 -11.3060 -5.0614 10.4295 O.2 1 CIKS -0.5200 2306 12 O3 -7.5141 -5.7877 11.6210 O.3 1 CIKS -0.2710 2307 13 O31 -7.8483 -8.0176 11.7985 O.3 1 CIKS -0.5200 2308 14 O32 -6.6571 -7.1558 10.1236 O.2 1 CIKS -0.5200 2309 15 O4 -6.3422 -5.0629 14.0860 O.3 1 CIKS -0.2710 2310 16 O41 -5.5424 -3.0078 13.6021 O.3 1 CIKS -0.5200 2311 17 O42 -4.1740 -4.6859 14.1340 O.2 1 CIKS -0.5200 2312 18 O5 -9.8110 -3.8984 14.4518 O.3 1 CIKS -0.5600 2313 19 O6 -8.7889 -2.9933 16.9044 O.3 1 CIKS -0.2710 2314 20 O61 -9.1575 -1.8023 18.7208 O.3 1 CIKS -0.5200 2315 21 O62 -7.4575 -1.2344 17.3923 O.2 1 CIKS -0.5200 2316 22 N2 -11.3161 -6.1909 10.9154 N.2 1 CIKS 1.0310 2317 23 N3 -7.3302 -7.1118 11.1485 N.2 1 CIKS 1.0310 2318 24 N4 -5.2606 -4.1651 13.9050 N.2 1 CIKS 1.0310 2319 25 N6 -8.4307 -1.9059 17.7355 N.2 1 CIKS 1.0310 2320 26 H1 -10.5706 -5.8324 14.4339 H 1 CIKS 0.0000 2321 27 H2 -9.7010 -4.4683 11.8032 H 1 CIKS 0.0000 2322 28 H3 -8.2339 -6.6011 13.4321 H 1 CIKS 0.0000 2323 29 H4 -7.5533 -3.6785 13.0133 H 1 CIKS 0.0000 2324 30 H5 -8.5715 -5.1389 15.5408 H 1 CIKS 0.0000 2325 31 H61 -6.9315 -3.2904 16.0498 H 1 CIKS 0.0000 2326 32 H62 -8.0244 -2.1606 15.1628 H 1 CIKS 0.0000 2327 33 H71 -13.6269 -4.0286 14.1857 H 1 CIKS 0.0000 2328 34 H72 -12.7199 -5.2101 15.1523 H 1 CIKS 0.0000 2329 35 H73 -12.2430 -3.4799 15.1504 H 1 CIKS 0.0000 2330@<TRIPOS>BOND 2331 1 1 2 1 2332 2 1 8 1 2333 3 1 18 1 2334 4 1 26 1 2335 5 2 3 1 2336 6 2 9 1 2337 7 2 27 1 2338 8 3 4 1 2339 9 3 12 1 2340 10 3 28 1 2341 11 4 5 1 2342 12 4 15 1 2343 13 4 29 1 2344 14 5 6 1 2345 15 5 18 1 2346 16 5 30 1 2347 17 6 19 1 2348 18 6 31 1 2349 19 6 32 1 2350 20 7 8 1 2351 21 7 33 1 2352 22 7 34 1 2353 23 7 35 1 2354 24 9 22 1 2355 25 10 22 1 2356 26 11 22 2 2357 27 12 23 1 2358 28 13 23 1 2359 29 14 23 2 2360 30 15 24 1 2361 31 16 24 1 2362 32 17 24 2 2363 33 19 25 1 2364 34 20 25 1 2365 35 21 25 2 2366@<TRIPOS>SUBSTRUCTURE 2367 1 CIKS 1 2368@<TRIPOS>COMMENT 2369COMMENT METHYL-BETA-D-GLUCOPYRANOSIDE TETRANITRATE 2370@<TRIPOS>MOLECULE 2371CILDOQ 2372 23 22 1 0 0 2373SMALL 2374USER_CHARGES 2375@<TRIPOS>ATOM 2376 1 S1 -2.2277 7.2179 5.4061 S.2 1 UNCH -0.3800 2377 2 O1 2.3361 2.7688 4.7940 O.3 1 UNCH -0.6500 2378 3 O2 3.4683 3.3341 2.8975 O.2 1 UNCH -0.5700 2379 4 O3 1.3581 6.7076 -0.7034 O.3 1 UNCH -0.6500 2380 5 O4 2.3330 7.9619 0.8655 O.2 1 UNCH -0.5700 2381 6 N1 -0.1199 5.8619 4.5531 N.3 1 UNCH -0.3680 2382 7 N2 0.7003 4.7711 4.5146 N.2 1 UNCH -0.5120 2383 8 N3 -1.5451 4.7389 5.9841 N.3 1 UNCH -0.8000 2384 9 C1 -1.2583 5.8768 5.3095 C.2 1 UNCH 0.5000 2385 10 C2 1.7466 4.8083 3.7349 C.2 1 UNCH 0.3890 2386 11 C3 2.6269 3.5548 3.7437 C.2 1 UNCH 0.7200 2387 12 C4 2.1707 5.9164 2.8056 C.3 1 UNCH 0.0610 2388 13 C5 1.4861 5.7544 1.4544 C.3 1 UNCH 0.0610 2389 14 C6 1.7897 6.9168 0.5535 C.2 1 UNCH 0.6590 2390 15 H1 0.1028 6.7195 4.0564 H 1 UNCH 0.3700 2391 16 H2 -1.0858 3.8936 5.6759 H 1 UNCH 0.3700 2392 17 H3 -2.4423 4.6590 6.4446 H 1 UNCH 0.3700 2393 18 H4 1.5944 3.1723 5.3005 H 1 UNCH 0.5000 2394 19 H5 1.9469 6.8885 3.2561 H 1 UNCH 0.0000 2395 20 H6 3.2601 5.8935 2.6840 H 1 UNCH 0.0000 2396 21 H7 0.3991 5.6930 1.5773 H 1 UNCH 0.0000 2397 22 H8 1.8325 4.8341 0.9708 H 1 UNCH 0.0000 2398 23 H9 1.6060 7.5221 -1.1903 H 1 UNCH 0.5000 2399@<TRIPOS>BOND 2400 1 1 9 2 2401 2 2 11 1 2402 3 2 18 1 2403 4 3 11 2 2404 5 4 14 1 2405 6 4 23 1 2406 7 5 14 2 2407 8 6 7 1 2408 9 6 9 1 2409 10 6 15 1 2410 11 7 10 2 2411 12 8 9 1 2412 13 8 16 1 2413 14 8 17 1 2414 15 10 11 1 2415 16 10 12 1 2416 17 12 13 1 2417 18 12 19 1 2418 19 12 20 1 2419 20 13 14 1 2420 21 13 21 1 2421 22 13 22 1 2422@<TRIPOS>SUBSTRUCTURE 2423 1 UNCH 1 2424@<TRIPOS>COMMENT 2425COMMENT ALPHA-KETOGLUTARIC ACID THIOSEMICARBAZONE 2426@<TRIPOS>MOLECULE 2427CILWUP11 2428 9 9 1 0 0 2429SMALL 2430USER_CHARGES 2431@<TRIPOS>ATOM 2432 1 N1 -8.7203 -4.0667 12.6176 N.2 1 CILW -0.3100 2433 2 N2 -7.5674 -4.6271 12.8888 N.2 1 CILW 0.0000 2434 3 N3 -7.2435 -4.9957 14.1037 N.2 1 CILW -0.3100 2435 4 C2 -9.3439 -4.2161 14.9111 C.2 1 CILW -0.1500 2436 5 C3 -9.5981 -3.8637 13.6173 C.2 1 CILW 0.1600 2437 6 C1 -8.1218 -4.7925 15.1030 C.2 1 CILW 0.1600 2438 7 H1 -7.7901 -5.1207 16.0815 H 1 CILW 0.1500 2439 8 H2 -10.0479 -4.0532 15.7125 H 1 CILW 0.1500 2440 9 H3 -10.5310 -3.3963 13.3232 H 1 CILW 0.1500 2441@<TRIPOS>BOND 2442 1 1 5 1 2443 2 1 2 2 2444 3 2 3 1 2445 4 3 6 2 2446 5 4 8 1 2447 6 4 6 1 2448 7 4 5 2 2449 8 5 9 1 2450 9 6 7 1 2451@<TRIPOS>SUBSTRUCTURE 2452 1 CILW 1 2453@<TRIPOS>COMMENT 2454COMMENT 1,2,3-TRIAZINE (AT 100 DEG.K) 2455@<TRIPOS>MOLECULE 2456CIMRUL10 2457 29 30 1 0 0 2458SMALL 2459USER_CHARGES 2460@<TRIPOS>ATOM 2461 1 CL1 -13.4439 -3.2781 15.6139 CL 1 UNCH -0.2273 2462 2 O1 -9.7454 -6.1653 12.5666 O.2 1 UNCH -0.5700 2463 3 O2 -11.7442 -2.8873 12.5236 O.2 1 UNCH -0.5700 2464 4 O3 -10.1649 -2.3545 14.1148 O.3 1 UNCH -0.4300 2465 5 N1 -9.9574 -5.1189 14.6022 N.3 1 UNCH -0.5790 2466 6 C1 -11.2228 -4.4674 14.2672 C.3 1 UNCH 0.1490 2467 7 C2 -12.3496 -4.5923 15.2819 C.3 1 UNCH 0.1273 2468 8 C3 -12.4479 -5.3313 13.9913 C.3 1 UNCH -0.2000 2469 9 C4 -9.2784 -5.8678 13.6594 C.2 1 UNCH 0.5438 2470 10 C5 -7.8943 -6.2799 14.0221 C.2 1 UNCH 0.0862 2471 11 C6 -6.9765 -6.5066 12.9887 C.2 1 UNCH -0.1500 2472 12 C7 -5.6676 -6.8909 13.2841 C.2 1 UNCH -0.1500 2473 13 C8 -5.2735 -7.0590 14.6109 C.2 1 UNCH -0.1500 2474 14 C9 -6.1875 -6.8513 15.6441 C.2 1 UNCH -0.1500 2475 15 C10 -7.4985 -6.4657 15.3536 C.2 1 UNCH -0.1500 2476 16 C11 -11.0897 -3.1636 13.5191 C.2 1 UNCH 0.7200 2477 17 C12 -10.0070 -1.0968 13.4589 C.3 1 UNCH 0.2800 2478 18 H1 -12.3206 -6.4072 14.0016 H 1 UNCH 0.1000 2479 19 H2 -13.1519 -4.9893 13.2404 H 1 UNCH 0.1000 2480 20 H3 -12.1768 -5.1684 16.1818 H 1 UNCH 0.1000 2481 21 H4 -9.4020 -4.6494 15.3094 H 1 UNCH 0.3700 2482 22 H5 -7.2795 -6.3829 11.9504 H 1 UNCH 0.1500 2483 23 H6 -4.9581 -7.0631 12.4783 H 1 UNCH 0.1500 2484 24 H7 -4.2545 -7.3629 14.8391 H 1 UNCH 0.1500 2485 25 H8 -5.8793 -7.0010 16.6763 H 1 UNCH 0.1500 2486 26 H9 -8.1997 -6.3441 16.1739 H 1 UNCH 0.1500 2487 27 H10 -10.9461 -0.5347 13.4748 H 1 UNCH 0.0000 2488 28 H11 -9.2522 -0.5232 14.0039 H 1 UNCH 0.0000 2489 29 H12 -9.6568 -1.2404 12.4319 H 1 UNCH 0.0000 2490@<TRIPOS>BOND 2491 1 1 7 1 2492 2 2 9 2 2493 3 3 16 2 2494 4 4 16 1 2495 5 4 17 1 2496 6 5 6 1 2497 7 5 9 am 2498 8 5 21 1 2499 9 6 7 1 2500 10 6 8 1 2501 11 6 16 1 2502 12 7 8 1 2503 13 7 20 1 2504 14 8 18 1 2505 15 8 19 1 2506 16 9 10 1 2507 17 10 11 2 2508 18 10 15 1 2509 19 11 12 1 2510 20 11 22 1 2511 21 12 13 2 2512 22 12 23 1 2513 23 13 14 1 2514 24 13 24 1 2515 25 14 15 2 2516 26 14 25 1 2517 27 15 26 1 2518 28 17 27 1 2519 29 17 28 1 2520 30 17 29 1 2521@<TRIPOS>SUBSTRUCTURE 2522 1 UNCH 1 2523@<TRIPOS>COMMENT 2524COMMENT (E)-DL-1-BENZAMIDO-1-METHOXYCARBONYL-2-CHLOROCYCLOPROPANE 2525@<TRIPOS>MOLECULE 2526CINVIE 2527 32 33 1 0 0 2528SMALL 2529USER_CHARGES 2530@<TRIPOS>ATOM 2531 1 O1 -10.2280 -6.5915 15.6371 O.2 1 UNCH -0.5700 2532 2 O2 -9.5030 -7.0411 13.0602 O.3 1 UNCH -0.6800 2533 3 O3 -11.8159 -4.7066 13.1233 O.3 1 UNCH -0.5200 2534 4 O4 -11.1636 -5.1288 11.0668 O.2 1 UNCH -0.5200 2535 5 O5 -9.9450 -2.2226 11.1893 O.3 1 UNCH -0.5200 2536 6 O6 -11.0002 -1.5051 12.9793 O.2 1 UNCH -0.5200 2537 7 O7 -11.3130 -3.2774 17.1165 O.3 1 UNCH -0.5200 2538 8 O8 -9.6011 -4.5305 17.7086 O.2 1 UNCH -0.5200 2539 9 N1 -10.9527 -4.8530 12.2508 N.2 1 UNCH 0.7998 2540 10 N2 -10.1787 -2.2285 12.4048 N.2 1 UNCH 0.7998 2541 11 N3 -10.3523 -4.0163 16.8722 N.2 1 UNCH 0.8356 2542 12 C1 -9.8517 -5.6073 15.0058 C.2 1 UNCH 0.4946 2543 13 C2 -9.1520 -5.7826 13.6462 C.3 1 UNCH 0.3410 2544 14 C3 -9.5064 -4.6417 12.6683 C.3 1 UNCH 0.2402 2545 15 C4 -9.3255 -3.2154 13.2675 C.3 1 UNCH 0.4734 2546 16 C5 -9.7764 -3.1393 14.7301 C.2 1 UNCH -0.2882 2547 17 C6 -10.0112 -4.2227 15.4906 C.2 1 UNCH 0.2188 2548 18 C7 -7.8631 -2.7356 13.0740 C.3 1 UNCH -0.1950 2549 19 C8 -7.4292 -1.3511 13.5217 C.3 1 UNCH -0.2000 2550 20 C9 -6.8548 -2.5602 14.1958 C.3 1 UNCH -0.2000 2551 21 C10 -7.6456 -5.8907 13.9144 C.3 1 UNCH 0.0000 2552 22 H2 -9.6480 -7.6805 13.7918 H 1 UNCH 0.4000 2553 23 H3 -8.9349 -4.7614 11.7372 H 1 UNCH 0.0000 2554 24 H5 -9.8911 -2.1430 15.1622 H 1 UNCH 0.1500 2555 25 H7 -7.4695 -3.0352 12.1024 H 1 UNCH 0.1000 2556 26 H81 -8.1049 -0.7233 14.0934 H 1 UNCH 0.1000 2557 27 H82 -6.7816 -0.7828 12.8593 H 1 UNCH 0.1000 2558 28 H91 -5.8150 -2.7999 13.9885 H 1 UNCH 0.1000 2559 29 H92 -7.1242 -2.7182 15.2339 H 1 UNCH 0.1000 2560 30 H101 -7.4065 -6.8500 14.3907 H 1 UNCH 0.0000 2561 31 H102 -7.2749 -5.1110 14.5812 H 1 UNCH 0.0000 2562 32 H103 -7.0765 -5.8612 12.9787 H 1 UNCH 0.0000 2563@<TRIPOS>BOND 2564 1 1 12 2 2565 2 2 13 1 2566 3 2 22 1 2567 4 3 9 1 2568 5 4 9 2 2569 6 5 10 1 2570 7 6 10 2 2571 8 7 11 1 2572 9 8 11 2 2573 10 9 14 1 2574 11 10 15 1 2575 12 11 17 1 2576 13 12 13 1 2577 14 12 17 1 2578 15 13 14 1 2579 16 13 21 1 2580 17 14 15 1 2581 18 14 23 1 2582 19 15 16 1 2583 20 15 18 1 2584 21 16 17 2 2585 22 16 24 1 2586 23 18 19 1 2587 24 18 20 1 2588 25 18 25 1 2589 26 19 20 1 2590 27 19 26 1 2591 28 19 27 1 2592 29 20 28 1 2593 30 20 29 1 2594 31 21 30 1 2595 32 21 31 1 2596 33 21 32 1 2597@<TRIPOS>SUBSTRUCTURE 2598 1 UNCH 1 2599@<TRIPOS>COMMENT 2600COMMENT 4-CYCLOPROPYL-2-HYDROXY-2-METHYL-3,4,6-TRINITRO-CYCLOHEX-5- 2601@<TRIPOS>MOLECULE 2602CIPVOM 2603 26 27 1 0 0 2604SMALL 2605USER_CHARGES 2606@<TRIPOS>ATOM 2607 1 N11 -9.0801 -5.1422 14.1026 N.2 1 CIPV -0.1260 2608 2 N21 -8.7295 -6.3096 14.4885 N.2 1 CIPV -0.0620 2609 3 N31 -7.9438 -6.1873 15.6475 N.3 1 CIPV -0.3781 2610 4 N41 -7.7532 -4.8728 15.8246 N.3 1 CIPV 0.7096 2611 5 N51 -7.0931 -4.1209 16.6916 N.2 1 CIPV -0.7068 2612 6 C61 -7.4174 -2.8779 16.2752 C.2 1 CIPV 0.1078 2613 7 C71 -8.2969 -2.8941 15.1326 C.2 1 CIPV -0.0860 2614 8 C711 -8.4725 -4.2347 14.8979 C.2 1 CIPV -0.0256 2615 9 C311 -6.8863 -7.1483 15.8186 C.3 1 CIPV 0.3001 2616 10 C611 -6.8772 -1.6902 16.9870 C.3 1 CIPV 0.1810 2617 11 O721 -8.6345 -0.6122 14.7037 O.2 1 CIPV -0.5700 2618 12 C731 -8.8596 -1.7795 14.4084 C.2 1 CIPV 0.8060 2619 13 O741 -9.6565 -2.1682 13.3732 O.3 1 CIPV -0.4300 2620 14 C751 -10.2359 -1.0900 12.6304 C.3 1 CIPV 0.2800 2621 15 C761 -11.0880 -1.6823 11.5250 C.3 1 CIPV 0.0000 2622 16 H311 -6.1177 -6.9909 15.0562 H 1 CIPV 0.0000 2623 17 H321 -7.3005 -8.1561 15.7242 H 1 CIPV 0.0000 2624 18 H331 -6.4506 -7.0353 16.8154 H 1 CIPV 0.0000 2625 19 H611 -6.2840 -1.0736 16.3045 H 1 CIPV 0.0000 2626 20 H621 -7.6937 -1.0817 17.3881 H 1 CIPV 0.0000 2627 21 H631 -6.2330 -1.9823 17.8229 H 1 CIPV 0.0000 2628 22 H751 -10.8603 -0.4787 13.2915 H 1 CIPV 0.0000 2629 23 H752 -9.4426 -0.4721 12.1952 H 1 CIPV 0.0000 2630 24 H761 -11.8733 -2.3204 11.9436 H 1 CIPV 0.0000 2631 25 H762 -11.5542 -0.8944 10.9269 H 1 CIPV 0.0000 2632 26 H763 -10.4816 -2.3139 10.8674 H 1 CIPV 0.0000 2633@<TRIPOS>BOND 2634 1 1 8 1 2635 2 1 2 2 2636 3 2 3 1 2637 4 3 9 1 2638 5 3 4 1 2639 6 4 8 1 2640 7 4 5 1 2641 8 5 6 2 2642 9 6 10 1 2643 10 6 7 1 2644 11 7 12 1 2645 12 7 8 2 2646 13 9 18 1 2647 14 9 17 1 2648 15 9 16 1 2649 16 10 21 1 2650 17 10 20 1 2651 18 10 19 1 2652 19 11 12 2 2653 20 12 13 1 2654 21 13 14 1 2655 22 14 23 1 2656 23 14 22 1 2657 24 14 15 1 2658 25 15 26 1 2659 26 15 25 1 2660 27 15 24 1 2661@<TRIPOS>SUBSTRUCTURE 2662 1 CIPV 1 2663@<TRIPOS>COMMENT 2664COMMENT 3,6-DIMETHYL-3H-PYRAZOLO(1,5-D)TETRAZOLE-7-CARBOXYLIC ACID 2665@<TRIPOS>MOLECULE 2666CIPYAB10 2667 18 18 1 0 0 2668SMALL 2669USER_CHARGES 2670@<TRIPOS>ATOM 2671 1 C1 -9.2079 -4.7721 14.2088 C.2 1 CHGB 0.0000 2672 2 C2 -7.9411 -4.2519 14.4947 C.2 1 CHGB 0.0000 2673 3 C3 -9.0326 -3.3905 14.3408 C.2 1 CHGB 0.0000 2674 4 C4 -9.9945 -5.8094 13.9809 C.2 1 CHGB 0.1300 2675 5 C5 -6.6548 -4.4381 14.7346 C.2 1 CHGB 0.1300 2676 6 C6 -9.5323 -2.1670 14.3289 C.2 1 CHGB 0.1300 2677 7 C7 -11.3775 -5.6241 13.7220 C.1 1 CHGB 0.4921 2678 8 C8 -9.4712 -7.1286 13.9907 C.1 1 CHGB 0.4921 2679 9 C9 -6.1050 -5.7463 14.7504 C.1 1 CHGB 0.4921 2680 10 C10 -5.7988 -3.3333 14.9809 C.1 1 CHGB 0.4921 2681 11 C11 -8.6991 -1.0441 14.5720 C.1 1 CHGB 0.4921 2682 12 C12 -10.9116 -1.9526 14.0727 C.1 1 CHGB 0.4921 2683 13 N1 -12.5051 -5.4598 13.5117 N.1 1 CHGB -0.5571 2684 14 N2 -9.0322 -8.2009 14.0014 N.1 1 CHGB -0.5571 2685 15 N3 -5.6678 -6.8194 14.7606 N.1 1 CHGB -0.5571 2686 16 N4 -5.1099 -2.4231 15.1806 N.1 1 CHGB -0.5571 2687 17 N5 -8.0086 -0.1353 14.7720 N.1 1 CHGB -0.5571 2688 18 N6 -12.0395 -1.7904 13.8623 N.1 1 CHGB -0.5571 2689@<TRIPOS>BOND 2690 1 1 2 1 2691 2 1 3 1 2692 3 1 4 2 2693 4 2 3 1 2694 5 2 5 2 2695 6 3 6 2 2696 7 4 7 1 2697 8 4 8 1 2698 9 5 9 1 2699 10 5 10 1 2700 11 6 11 1 2701 12 6 12 1 2702 13 7 13 3 2703 14 8 14 3 2704 15 9 15 3 2705 16 10 16 3 2706 17 11 17 3 2707 18 12 18 3 2708@<TRIPOS>SUBSTRUCTURE 2709 1 CHGB 1 2710@<TRIPOS>COMMENT 2711COMMENT TETRAMETHYLAMMONIUM HEXACYANOTRIMETHYLENECYCLOPROPANIDE (TR 2712@<TRIPOS>MOLECULE 2713CISMOG 2714 14 16 1 0 0 2715SMALL 2716USER_CHARGES 2717@<TRIPOS>ATOM 2718 1 S1 -11.8195 -5.9166 13.6410 S.3 1 UNCH 0.4414 2719 2 N1 -10.3015 -6.5187 14.0102 N.2 1 UNCH -0.5095 2720 3 N2 -11.5248 -4.2682 13.7127 N.2 1 UNCH -0.5095 2721 4 C1 -9.5850 -5.4174 14.1845 C.2 1 UNCH 0.2888 2722 5 C2 -10.2243 -4.1149 14.0290 C.2 1 UNCH 0.2888 2723 6 C3 -9.5668 -2.8648 14.1890 C.2 1 UNCH -0.1500 2724 7 H1 -10.1129 -1.9359 14.0562 H 1 UNCH 0.1500 2725 8 C1B -8.1829 -5.4174 14.5256 C.2 1 UNCH 0.2888 2726 9 C3B -8.2011 -2.8648 14.5212 C.2 1 UNCH -0.1500 2727 10 N1B -7.4664 -6.5187 14.6998 N.2 1 UNCH -0.5095 2728 11 C2B -7.5436 -4.1149 14.6811 C.2 1 UNCH 0.2888 2729 12 H1B -7.6550 -1.9359 14.6540 H 1 UNCH 0.1500 2730 13 S1B -5.9484 -5.9166 15.0691 S.3 1 UNCH 0.4414 2731 14 N2B -6.2431 -4.2682 14.9974 N.2 1 UNCH -0.5095 2732@<TRIPOS>BOND 2733 1 1 2 1 2734 2 1 3 1 2735 3 2 4 2 2736 4 3 5 2 2737 5 4 5 1 2738 6 4 8 1 2739 7 5 6 1 2740 8 6 7 1 2741 9 6 9 2 2742 10 8 10 2 2743 11 8 11 1 2744 12 9 11 1 2745 13 9 12 1 2746 14 10 13 1 2747 15 11 14 2 2748 16 13 14 1 2749@<TRIPOS>SUBSTRUCTURE 2750 1 UNCH 1 2751@<TRIPOS>COMMENT 2752COMMENT BENZO(1,2-C.3,4-C')-BIS(1,2,5)THIADIAZOLE 2753@<TRIPOS>MOLECULE 2754CISPOJ 2755 24 26 1 0 0 2756SMALL 2757USER_CHARGES 2758@<TRIPOS>ATOM 2759 1 C1 -8.7944 -3.2646 14.0049 C.2 1 CISP -0.1500 2760 2 C2 -8.9611 -4.6413 14.2615 C.2 1 CISP -0.1516 2761 3 C3 -8.3474 -5.6261 13.4809 C.2 1 CISP 0.0000 2762 4 C4 -7.5353 -5.2114 12.4026 C.2 1 CISP 0.1330 2763 5 C5 -7.3433 -3.8497 12.1202 C.2 1 CISP -0.1500 2764 6 C6 -7.9750 -2.8937 12.9218 C.2 1 CISP 0.1330 2765 7 C7 -8.7596 -6.8436 14.0711 C.2 1 CISP 0.1388 2766 8 C8 -10.4757 -4.8461 16.2471 C.2 1 CISP 0.1105 2767 9 N1 -10.7343 -3.5916 16.5349 N.2 1 CISP -0.3381 2768 10 N2 -11.5707 -3.6376 17.6289 N.2 1 CISP 0.0000 2769 11 N3 -11.8135 -4.8919 17.9953 N.2 1 CISP -0.4180 2770 12 N4 -11.1266 -5.6494 17.1281 N.3 1 CISP 0.2996 2771 13 N5 -9.6822 -5.3231 15.2287 N.3 1 CISP 0.6456 2772 14 N6 -9.5596 -6.6687 15.1242 N.2 1 CISP -0.7068 2773 15 N7 -6.8766 -6.2206 11.5801 N.2 1 CISP 0.9070 2774 16 N8 -7.7807 -1.4648 12.6259 N.2 1 CISP 0.9070 2775 17 O1 -7.4040 -7.3371 11.5005 O.3 1 CISP -0.5200 2776 18 O2 -5.8307 -5.8878 11.0086 O.2 1 CISP -0.5200 2777 19 O3 -7.1802 -1.1749 11.5826 O.3 1 CISP -0.5200 2778 20 O4 -8.2290 -0.6437 13.4358 O.2 1 CISP -0.5200 2779 21 H1 -9.2862 -2.5192 14.6289 H 1 CISP 0.1500 2780 22 H5 -6.7101 -3.5479 11.2860 H 1 CISP 0.1500 2781 23 H7 -8.5084 -7.8568 13.7756 H 1 CISP 0.1500 2782 24 H4 -11.1426 -6.6613 17.1879 H 1 CISP 0.2700 2783@<TRIPOS>BOND 2784 1 1 2 2 2785 2 1 6 1 2786 3 1 21 1 2787 4 2 3 1 2788 5 2 13 1 2789 6 3 4 2 2790 7 3 7 1 2791 8 4 5 1 2792 9 4 15 1 2793 10 5 6 2 2794 11 5 22 1 2795 12 6 16 1 2796 13 7 14 2 2797 14 7 23 1 2798 15 8 9 2 2799 16 8 12 am 2800 17 8 13 am 2801 18 9 10 1 2802 19 10 11 2 2803 20 11 12 1 2804 21 12 24 1 2805 22 13 14 1 2806 23 15 17 1 2807 24 15 18 2 2808 25 16 19 1 2809 26 16 20 2 2810@<TRIPOS>SUBSTRUCTURE 2811 1 CISP 1 2812@<TRIPOS>COMMENT 2813COMMENT 4,6-DINITRO-1-(5-TETRAZOLYL)-1H-INDAZOLE TRIHYDRATE 2814@<TRIPOS>MOLECULE 2815CITDIS 2816 18 18 1 0 0 2817SMALL 2818USER_CHARGES 2819@<TRIPOS>ATOM 2820 1 C1 -9.0591 -4.5119 14.3631 C.2 1 UNCH 0.0825 2821 2 C2 -7.7366 -4.0472 14.3008 C.2 1 UNCH 0.1770 2822 3 CL2 -7.1760 -2.9049 15.4779 CL 1 UNCH -0.1770 2823 4 C3 -6.8938 -4.5295 13.2909 C.2 1 UNCH 0.1770 2824 5 CL3 -5.2517 -4.0145 13.1266 CL 1 UNCH -0.1770 2825 6 C4 -7.3676 -5.4714 12.3691 C.2 1 UNCH -0.1500 2826 7 H4 -6.7149 -5.8465 11.5831 H 1 UNCH 0.1500 2827 8 C5 -8.6797 -5.9437 12.4533 C.2 1 UNCH -0.1500 2828 9 H5 -9.0329 -6.6812 11.7359 H 1 UNCH 0.1500 2829 10 C6 -9.5258 -5.4691 13.4544 C.2 1 UNCH 0.1770 2830 11 CL6 -11.1312 -6.0931 13.5469 CL 1 UNCH -0.1770 2831 12 O1 -9.9123 -4.0498 15.3736 O.3 1 UNCH -0.2325 2832 13 C7 -10.6245 -2.9285 14.9658 C.2 1 UNCH 0.6590 2833 14 O7 -10.5518 -2.3783 13.8750 O.2 1 UNCH -0.5700 2834 15 C8 -11.5151 -2.4824 16.0859 C.3 1 UNCH 0.0610 2835 16 H81 -10.9104 -2.2167 16.9565 H 1 UNCH 0.0000 2836 17 H82 -12.0787 -1.5998 15.7703 H 1 UNCH 0.0000 2837 18 H83 -12.2228 -3.2769 16.3352 H 1 UNCH 0.0000 2838@<TRIPOS>BOND 2839 1 1 2 2 2840 2 1 10 1 2841 3 1 12 1 2842 4 2 3 1 2843 5 2 4 1 2844 6 4 5 1 2845 7 4 6 2 2846 8 6 7 1 2847 9 6 8 1 2848 10 8 9 1 2849 11 8 10 2 2850 12 10 11 1 2851 13 12 13 1 2852 14 13 14 2 2853 15 13 15 1 2854 16 15 16 1 2855 17 15 17 1 2856 18 15 18 1 2857@<TRIPOS>SUBSTRUCTURE 2858 1 UNCH 1 2859@<TRIPOS>COMMENT 2860COMMENT 2,3,6-TRICHLOROPHENYL ACETATE 2861@<TRIPOS>MOLECULE 2862CITNOI10 2863 28 28 1 0 0 2864SMALL 2865USER_CHARGES 2866@<TRIPOS>ATOM 2867 1 S1 -8.2664 -2.2342 13.2171 S.3 1 CITK -0.3710 2868 2 O1 -5.8086 -1.8717 14.0312 O.2 1 CITK -0.5700 2869 3 O2 -7.8200 -5.1637 15.8576 O.2 1 CITK -0.5700 2870 4 N1 -7.4655 -5.1229 13.5956 N.3 1 CITK -0.7301 2871 5 C1 -8.8481 -1.5703 15.8351 C.3 1 CITK 0.0000 2872 6 C2 -8.6035 -0.9585 14.4662 C.3 1 CITK 0.2300 2873 7 C3 -6.6515 -2.7192 13.7534 C.2 1 CITK 0.6500 2874 8 C4 -6.3324 -4.2161 13.7122 C.3 1 CITK 0.3611 2875 9 C5 -8.1623 -5.4942 14.7283 C.2 1 CITK 0.5438 2876 10 C6 -9.4112 -6.2749 14.5123 C.2 1 CITK 0.0862 2877 11 C7 -9.5903 -7.0923 13.3886 C.2 1 CITK -0.1500 2878 12 C8 -10.7809 -7.8050 13.2270 C.2 1 CITK -0.1500 2879 13 C9 -11.7894 -7.7096 14.1861 C.2 1 CITK -0.1500 2880 14 C10 -11.6092 -6.9090 15.3134 C.2 1 CITK -0.1500 2881 15 C11 -10.4209 -6.1959 15.4795 C.2 1 CITK -0.1500 2882 16 H1 -7.9600 -5.1329 12.7126 H 1 CITK 0.3700 2883 17 H2 -9.6826 -2.2795 15.8151 H 1 CITK 0.0000 2884 18 H3 -7.9611 -2.0876 16.2147 H 1 CITK 0.0000 2885 19 H4 -9.1007 -0.7830 16.5532 H 1 CITK 0.0000 2886 20 H5 -7.7825 -0.2359 14.5049 H 1 CITK 0.0000 2887 21 H6 -9.4991 -0.4139 14.1498 H 1 CITK 0.0000 2888 22 H7 -5.7637 -4.4655 14.6143 H 1 CITK 0.0000 2889 23 H8 -5.7003 -4.3935 12.8361 H 1 CITK 0.0000 2890 24 H9 -8.8063 -7.2072 12.6458 H 1 CITK 0.1500 2891 25 H10 -10.9196 -8.4433 12.3576 H 1 CITK 0.1500 2892 26 H11 -12.7142 -8.2677 14.0598 H 1 CITK 0.1500 2893 27 H12 -12.3915 -6.8422 16.0655 H 1 CITK 0.1500 2894 28 H13 -10.2840 -5.5765 16.3638 H 1 CITK 0.1500 2895@<TRIPOS>BOND 2896 1 1 6 1 2897 2 1 7 1 2898 3 2 7 2 2899 4 3 9 2 2900 5 4 8 1 2901 6 4 9 am 2902 7 4 16 1 2903 8 5 6 1 2904 9 5 17 1 2905 10 5 18 1 2906 11 5 19 1 2907 12 6 20 1 2908 13 6 21 1 2909 14 7 8 1 2910 15 8 22 1 2911 16 8 23 1 2912 17 9 10 1 2913 18 10 11 2 2914 19 10 15 1 2915 20 11 12 1 2916 21 11 24 1 2917 22 12 13 2 2918 23 12 25 1 2919 24 13 14 1 2920 25 13 26 1 2921 26 14 15 2 2922 27 14 27 1 2923 28 15 28 1 2924@<TRIPOS>SUBSTRUCTURE 2925 1 CITK 1 2926@<TRIPOS>COMMENT 2927COMMENT N-BENZOYLGLYCINE ETHYL-THIOL ESTER PEPSEQ A=1 GLY* 2928@<TRIPOS>MOLECULE 2929CITPEA10 2930 31 31 1 0 0 2931SMALL 2932USER_CHARGES 2933@<TRIPOS>ATOM 2934 1 S1 -10.2448 -4.4527 12.0903 S.3 1 UNCH -0.3710 2935 2 S2 -8.9033 -7.0775 11.3503 S.2 1 UNCH -0.3800 2936 3 O1 -6.9226 -5.5294 14.9088 O.2 1 UNCH -0.5700 2937 4 N1 -9.1866 -5.2068 14.8579 N.3 1 UNCH -0.7301 2938 5 C1 -7.7434 -3.2566 11.9057 C.3 1 UNCH 0.0000 2939 6 C2 -8.9611 -3.6439 11.0863 C.3 1 UNCH 0.2300 2940 7 C3 -9.4614 -5.9907 12.5090 C.2 1 UNCH 0.4600 2941 8 C4 -9.4588 -6.3646 14.0077 C.3 1 UNCH 0.3611 2942 9 C5 -10.7952 -6.9924 14.4033 C.3 1 UNCH 0.0000 2943 10 C6 -7.9008 -4.8520 15.2023 C.2 1 UNCH 0.5438 2944 11 C7 -7.7330 -3.5890 15.9745 C.2 1 UNCH 0.0862 2945 12 C8 -8.6287 -2.5164 15.8709 C.2 1 UNCH -0.1500 2946 13 C9 -8.4159 -1.3535 16.6164 C.2 1 UNCH -0.1500 2947 14 C10 -7.3094 -1.2538 17.4593 C.2 1 UNCH -0.1500 2948 15 C11 -6.4066 -2.3115 17.5544 C.2 1 UNCH -0.1500 2949 16 C12 -6.6145 -3.4743 16.8107 C.2 1 UNCH -0.1500 2950 17 H1 -9.9556 -4.5824 15.0552 H 1 UNCH 0.3700 2951 18 H2 -8.0120 -2.5938 12.7342 H 1 UNCH 0.0000 2952 19 H3 -7.2267 -4.1327 12.3083 H 1 UNCH 0.0000 2953 20 H4 -7.0283 -2.7190 11.2739 H 1 UNCH 0.0000 2954 21 H5 -8.6745 -4.2736 10.2394 H 1 UNCH 0.0000 2955 22 H6 -9.4072 -2.7366 10.6654 H 1 UNCH 0.0000 2956 23 H7 -8.6681 -7.1045 14.1849 H 1 UNCH 0.0000 2957 24 H8 -11.0155 -7.8753 13.7944 H 1 UNCH 0.0000 2958 25 H9 -11.6250 -6.2877 14.2793 H 1 UNCH 0.0000 2959 26 H10 -10.7802 -7.2998 15.4547 H 1 UNCH 0.0000 2960 27 H11 -9.4785 -2.5483 15.1968 H 1 UNCH 0.1500 2961 28 H12 -9.1087 -0.5193 16.5329 H 1 UNCH 0.1500 2962 29 H13 -7.1449 -0.3468 18.0363 H 1 UNCH 0.1500 2963 30 H14 -5.5384 -2.2313 18.2040 H 1 UNCH 0.1500 2964 31 H15 -5.9024 -4.2942 16.8859 H 1 UNCH 0.1500 2965@<TRIPOS>BOND 2966 1 1 6 1 2967 2 1 7 1 2968 3 2 7 2 2969 4 3 10 2 2970 5 4 8 1 2971 6 4 10 am 2972 7 4 17 1 2973 8 5 6 1 2974 9 5 18 1 2975 10 5 19 1 2976 11 5 20 1 2977 12 6 21 1 2978 13 6 22 1 2979 14 7 8 1 2980 15 8 9 1 2981 16 8 23 1 2982 17 9 24 1 2983 18 9 25 1 2984 19 9 26 1 2985 20 10 11 1 2986 21 11 12 2 2987 22 11 16 1 2988 23 12 13 1 2989 24 12 27 1 2990 25 13 14 2 2991 26 13 28 1 2992 27 14 15 1 2993 28 14 29 1 2994 29 15 16 2 2995 30 15 30 1 2996 31 16 31 1 2997@<TRIPOS>SUBSTRUCTURE 2998 1 UNCH 1 2999@<TRIPOS>COMMENT 3000COMMENT N-BENZOYL-DL-ALANINE ETHYL DITHIOESTER PEPSEQ A=1 ALA* 3001@<TRIPOS>MOLECULE 3002CITSED10 3003 9 8 1 0 0 3004SMALL 3005USER_CHARGES 3006@<TRIPOS>ATOM 3007 1 N12 -8.5812 -5.3902 15.2107 N.3 1 CITS -0.7544 3008 2 C32 -9.1947 -4.9659 14.1285 C.2 1 CITS 0.5588 3009 3 N22 -9.2732 -3.7019 13.7582 N.2 1 CITS -0.5374 3010 4 O52 -8.6561 -2.7703 14.5864 O.3 1 CITS -0.1670 3011 5 H52 -8.8162 -1.9036 14.1591 H 1 CITS 0.4000 3012 6 H22 -9.7550 -3.3958 12.9135 H 1 CITS 0.4500 3013 7 H32 -9.6703 -5.7029 13.4938 H 1 CITS 0.1500 3014 8 H112 -8.1274 -4.7207 15.8227 H 1 CITS 0.4500 3015 9 H122 -8.5464 -6.3735 15.4559 H 1 CITS 0.4500 3016@<TRIPOS>BOND 3017 1 1 9 1 3018 2 1 8 1 3019 3 1 2 am 3020 4 2 7 1 3021 5 2 3 2 3022 6 3 6 1 3023 7 3 4 1 3024 8 4 5 1 3025@<TRIPOS>SUBSTRUCTURE 3026 1 CITS 1 3027@<TRIPOS>COMMENT 3028COMMENT N-1--HYDROXYFORMAMIDINIUM HYDROGEN OXALATE (AT 105 DEG.K) N 3029@<TRIPOS>MOLECULE 3030CIVCEP02 3031 36 39 1 0 0 3032SMALL 3033USER_CHARGES 3034@<TRIPOS>ATOM 3035 1 O1 -9.7018 -3.4307 11.7838 O.2 1 UNCH -0.5700 3036 2 O2 -6.1600 -4.6461 13.2663 O.3 1 UNCH -0.2960 3037 3 N1 -8.8326 -5.2705 12.8144 N.3 1 UNCH -0.4201 3038 4 C1 -9.6572 -4.1682 12.7724 C.2 1 UNCH 0.6900 3039 5 C2 -7.9180 -5.4953 11.7013 C.3 1 UNCH 0.3951 3040 6 C3 -6.5496 -4.9085 11.9116 C.3 1 UNCH -0.0470 3041 7 C4 -6.3202 -3.5029 12.4121 C.3 1 UNCH -0.0520 3042 8 H1 -7.8114 -6.5739 11.5363 H 1 UNCH 0.0000 3043 9 H2 -8.3374 -5.0834 10.7766 H 1 UNCH 0.0000 3044 10 H3 -5.8127 -5.3337 11.2421 H 1 UNCH 0.1000 3045 11 H4 -5.4209 -2.9863 12.0994 H 1 UNCH 0.1000 3046 12 H5 -7.1621 -2.8485 12.5976 H 1 UNCH 0.1000 3047 13 N1A -10.4464 -3.9512 13.8810 N.3 1 UNCH -0.4201 3048 14 C1B -8.8136 -6.1684 13.8595 C.2 1 UNCH 0.6900 3049 15 C1A -10.4869 -4.8000 14.9648 C.2 1 UNCH 0.6900 3050 16 C2A -11.2708 -2.7488 13.9103 C.3 1 UNCH 0.3951 3051 17 O1B -8.1201 -7.1890 13.8319 O.2 1 UNCH -0.5700 3052 18 N1B -9.6324 -5.8804 14.9289 N.3 1 UNCH -0.4201 3053 19 O1A -11.2651 -4.6131 15.9044 O.2 1 UNCH -0.5700 3054 20 C3A -10.5557 -1.5348 14.4354 C.3 1 UNCH -0.0470 3055 21 H1A -11.6249 -2.5313 12.8958 H 1 UNCH 0.0000 3056 22 H2A -12.1666 -2.9180 14.5183 H 1 UNCH 0.0000 3057 23 C2B -9.5849 -6.7554 16.0943 C.3 1 UNCH 0.3951 3058 24 O2A -9.1228 -1.5580 14.3888 O.3 1 UNCH -0.2960 3059 25 C4A -9.7219 -1.5456 15.6939 C.3 1 UNCH -0.0520 3060 26 H3A -11.0599 -0.6142 14.1704 H 1 UNCH 0.1000 3061 27 C3B -8.6295 -6.2955 17.1605 C.3 1 UNCH -0.0470 3062 28 H1B -10.5873 -6.8243 16.5328 H 1 UNCH 0.0000 3063 29 H2B -9.3109 -7.7729 15.7936 H 1 UNCH 0.0000 3064 30 H4A -9.6449 -0.6298 16.2672 H 1 UNCH 0.1000 3065 31 H5A -9.6508 -2.4459 16.2903 H 1 UNCH 0.1000 3066 32 O2B -8.2661 -4.9086 17.1483 O.3 1 UNCH -0.2960 3067 33 C4B -7.2172 -5.8488 16.8690 C.3 1 UNCH -0.0520 3068 34 H3B -8.8250 -6.7633 18.1170 H 1 UNCH 0.1000 3069 35 H4B -6.4640 -5.9945 17.6337 H 1 UNCH 0.1000 3070 36 H5B -6.8325 -5.8901 15.8583 H 1 UNCH 0.1000 3071@<TRIPOS>BOND 3072 1 1 4 2 3073 2 2 6 1 3074 3 2 7 1 3075 4 3 4 am 3076 5 3 5 1 3077 6 3 14 am 3078 7 4 13 am 3079 8 5 6 1 3080 9 5 8 1 3081 10 5 9 1 3082 11 6 7 1 3083 12 6 10 1 3084 13 7 11 1 3085 14 7 12 1 3086 15 13 15 am 3087 16 13 16 1 3088 17 14 17 2 3089 18 14 18 am 3090 19 15 18 am 3091 20 15 19 2 3092 21 16 20 1 3093 22 16 21 1 3094 23 16 22 1 3095 24 18 23 1 3096 25 20 24 1 3097 26 20 25 1 3098 27 20 26 1 3099 28 23 27 1 3100 29 23 28 1 3101 30 23 29 1 3102 31 24 25 1 3103 32 25 30 1 3104 33 25 31 1 3105 34 27 32 1 3106 35 27 33 1 3107 36 27 34 1 3108 37 32 33 1 3109 38 33 35 1 3110 39 33 36 1 3111@<TRIPOS>SUBSTRUCTURE 3112 1 UNCH 1 3113@<TRIPOS>COMMENT 3114COMMENT 1,3,5-TRIS(OXIRAN-2-YLMETHYL)-1,3,5-TRIAZINE-2,4,6-TRIONE ( 3115@<TRIPOS>MOLECULE 3116CIVLAU02 3117 31 33 1 0 0 3118SMALL 3119USER_CHARGES 3120@<TRIPOS>ATOM 3121 1 C1 -9.0598 -3.5751 15.3909 C.3 1 UNCH 0.0000 3122 2 C2 -7.5593 -3.1794 15.0766 C.3 1 UNCH 0.0530 3123 3 C3 -7.6129 -4.7317 14.7724 C.3 1 UNCH 0.0000 3124 4 C4 -8.4072 -4.8073 16.1399 C.3 1 UNCH 0.0530 3125 5 C5 -9.0008 -4.4547 14.0905 C.3 1 UNCH 0.5158 3126 6 O1 -9.0075 -3.7695 12.8179 O.3 1 UNCH -0.5379 3127 7 C6 -9.7037 -4.6036 11.8853 C.3 1 UNCH 0.2800 3128 8 C7 -10.6648 -5.3789 12.7653 C.3 1 UNCH 0.2800 3129 9 O2 -9.9236 -5.5613 13.9767 O.3 1 UNCH -0.5379 3130 10 C8 -7.2004 -2.1757 13.9645 C.2 1 UNCH 0.6670 3131 11 O3 -6.2345 -2.2799 13.2097 O.2 1 UNCH -0.5700 3132 12 O4 -8.0687 -1.1200 13.9414 O.3 1 UNCH -0.4300 3133 13 C9 -7.8067 -0.1726 12.9061 C.3 1 UNCH 0.2800 3134 14 C10 -9.2587 -6.0343 16.5173 C.2 1 UNCH 0.6670 3135 15 O5 -10.3454 -5.9849 17.0919 O.2 1 UNCH -0.5700 3136 16 O6 -8.6376 -7.2022 16.1716 O.3 1 UNCH -0.4300 3137 17 C11 -9.3968 -8.3749 16.4654 C.3 1 UNCH 0.2800 3138 18 H1 -9.8500 -2.9324 15.7472 H 1 UNCH 0.0000 3139 19 H2 -6.9642 -2.9139 15.9650 H 1 UNCH 0.0000 3140 20 H3 -6.8036 -5.3658 14.4445 H 1 UNCH 0.0000 3141 21 H4 -7.8127 -4.5334 17.0261 H 1 UNCH 0.0000 3142 22 H5 -8.9707 -5.2633 11.4102 H 1 UNCH 0.0000 3143 23 H6 -10.2098 -4.0020 11.1267 H 1 UNCH 0.0000 3144 24 H7 -10.9544 -6.3413 12.3370 H 1 UNCH 0.0000 3145 25 H8 -11.5580 -4.7918 13.0014 H 1 UNCH 0.0000 3146 26 H9 -7.8632 -0.6510 11.9232 H 1 UNCH 0.0000 3147 27 H10 -8.5745 0.6044 12.9562 H 1 UNCH 0.0000 3148 28 H11 -6.8293 0.2966 13.0554 H 1 UNCH 0.0000 3149 29 H12 -8.8277 -9.2420 16.1189 H 1 UNCH 0.0000 3150 30 H13 -9.5506 -8.4706 17.5447 H 1 UNCH 0.0000 3151 31 H14 -10.3545 -8.3564 15.9356 H 1 UNCH 0.0000 3152@<TRIPOS>BOND 3153 1 1 2 1 3154 2 1 4 1 3155 3 1 5 1 3156 4 1 18 1 3157 5 2 3 1 3158 6 2 10 1 3159 7 2 19 1 3160 8 3 4 1 3161 9 3 5 1 3162 10 3 20 1 3163 11 4 14 1 3164 12 4 21 1 3165 13 5 6 1 3166 14 5 9 1 3167 15 6 7 1 3168 16 7 8 1 3169 17 7 22 1 3170 18 7 23 1 3171 19 8 9 1 3172 20 8 24 1 3173 21 8 25 1 3174 22 10 11 2 3175 23 10 12 1 3176 24 12 13 1 3177 25 13 26 1 3178 26 13 27 1 3179 27 13 28 1 3180 28 14 15 2 3181 29 14 16 1 3182 30 16 17 1 3183 31 17 29 1 3184 32 17 30 1 3185 33 17 31 1 3186@<TRIPOS>SUBSTRUCTURE 3187 1 UNCH 1 3188@<TRIPOS>COMMENT 3189COMMENT EXO,EXO-4,5-DICARBOMETHOXYSPIRO(BICYCLO(1.1.1)PENTANE-2,2'- 3190@<TRIPOS>MOLECULE 3191CIXWAH 3192 21 22 1 0 0 3193SMALL 3194USER_CHARGES 3195@<TRIPOS>ATOM 3196 1 O1 -7.8107 -3.7845 12.5500 O.3 1 CIXR -0.6800 3197 2 O2 -10.1668 -2.8045 14.0839 O.3 1 CIXR -0.4300 3198 3 O3 -11.3474 -3.4763 12.2788 O.2 1 CIXR -0.5700 3199 4 O4 -10.3331 -5.0579 13.5385 O.3 1 CIXR -0.4300 3200 5 C1 -9.7192 -4.4550 15.7828 C.3 1 CIXR 0.0000 3201 6 C2 -9.4972 -5.4227 14.6473 C.3 1 CIXR 0.2800 3202 7 C3 -8.0223 -5.4885 14.2278 C.3 1 CIXR 0.0000 3203 8 C4 -7.4267 -4.1220 13.8779 C.3 1 CIXR 0.2800 3204 9 C5 -7.8626 -3.0242 14.8516 C.3 1 CIXR 0.0000 3205 10 C6 -9.3481 -3.1036 15.2247 C.3 1 CIXR 0.2800 3206 11 C7 -10.6404 -3.7643 13.2358 C.2 1 CIXR 0.8700 3207 12 H1 -7.4115 -2.9277 12.3180 H 1 CIXR 0.4000 3208 13 H11 -10.7776 -4.4582 16.0700 H 1 CIXR 0.0000 3209 14 H12 -9.1194 -4.7122 16.6621 H 1 CIXR 0.0000 3210 15 H2 -9.8167 -6.4231 14.9602 H 1 CIXR 0.0000 3211 16 H31 -7.9254 -6.1581 13.3646 H 1 CIXR 0.0000 3212 17 H32 -7.4473 -5.9196 15.0566 H 1 CIXR 0.0000 3213 18 H4 -6.3334 -4.1965 13.8725 H 1 CIXR 0.0000 3214 19 H51 -7.6561 -2.0417 14.4107 H 1 CIXR 0.0000 3215 20 H52 -7.2696 -3.1130 15.7702 H 1 CIXR 0.0000 3216 21 H6 -9.5637 -2.3335 15.9737 H 1 CIXR 0.0000 3217@<TRIPOS>BOND 3218 1 1 8 1 3219 2 1 12 1 3220 3 2 10 1 3221 4 2 11 1 3222 5 3 11 2 3223 6 4 6 1 3224 7 4 11 1 3225 8 5 6 1 3226 9 5 10 1 3227 10 5 13 1 3228 11 5 14 1 3229 12 6 7 1 3230 13 6 15 1 3231 14 7 8 1 3232 15 7 16 1 3233 16 7 17 1 3234 17 8 9 1 3235 18 8 18 1 3236 19 9 10 1 3237 20 9 19 1 3238 21 9 20 1 3239 22 10 21 1 3240@<TRIPOS>SUBSTRUCTURE 3241 1 CIXR 1 3242@<TRIPOS>COMMENT 3243COMMENT ENDO-7-HYDROXY-2,4-DIOXA-3-OXOBICYCLO(3.3.1)NONANE 3244@<TRIPOS>MOLECULE 3245CIYNUT 3246 14 16 1 0 0 3247SMALL 3248USER_CHARGES 3249@<TRIPOS>ATOM 3250 1 S1 -9.9480 -6.4271 11.8278 S.3 1 CHGB 0.4414 3251 2 O1 -9.4929 -6.1403 16.2661 O.2 1 CHGB -0.5700 3252 3 N1 -9.3417 -4.8764 11.7184 N.2 1 CHGB -0.5095 3253 4 N2 -9.9037 -6.6364 13.4827 N.2 1 CHGB -0.5095 3254 5 C1 -9.4120 -5.4925 13.9792 C.2 1 CHGB 0.2028 3255 6 C2 -9.0935 -4.4950 12.9793 C.2 1 CHGB 0.2028 3256 7 C3 -9.2231 -5.2955 15.4193 C.2 1 CHGB 0.7420 3257 8 C3B -8.5450 -3.1719 13.2906 C.2 1 CHGB 0.7420 3258 9 C2B -8.6746 -3.9724 15.7306 C.2 1 CHGB 0.2028 3259 10 O1B -8.2752 -2.3271 12.4438 O.2 1 CHGB -0.5700 3260 11 C1B -8.3561 -2.9749 14.7307 C.2 1 CHGB 0.2028 3261 12 N1B -8.4264 -3.5910 16.9915 N.2 1 CHGB -0.5095 3262 13 N2B -7.8644 -1.8310 15.2272 N.2 1 CHGB -0.5095 3263 14 S1B -7.8201 -2.0403 16.8821 S.3 1 CHGB 0.4414 3264@<TRIPOS>BOND 3265 1 1 3 1 3266 2 1 4 1 3267 3 2 7 2 3268 4 3 6 2 3269 5 4 5 2 3270 6 5 6 1 3271 7 5 7 1 3272 8 6 8 1 3273 9 7 9 1 3274 10 8 10 2 3275 11 8 11 1 3276 12 9 11 1 3277 13 9 12 2 3278 14 11 13 2 3279 15 12 14 1 3280 16 13 14 1 3281@<TRIPOS>SUBSTRUCTURE 3282 1 CHGB 1 3283@<TRIPOS>COMMENT 3284COMMENT TETRATHIAFULVALENE BENZO(1,2-C.4,5-C')BIS(1,2,5)THIADIAZOLE 3285@<TRIPOS>MOLECULE 3286CIZFIA 3287 27 28 1 0 0 3288SMALL 3289USER_CHARGES 3290@<TRIPOS>ATOM 3291 1 S1 -8.4153 -1.7576 15.1058 S.2 1 UNCH 0.3595 3292 2 O8 -9.8820 -5.2202 15.9432 O.3 1 UNCH -0.4300 3293 3 O12 -6.9242 -1.6317 15.2553 O.2 1 UNCH -0.5000 3294 4 O13 -10.3666 -3.1510 16.6329 O.2 1 UNCH -0.5700 3295 5 N6 -8.8166 -3.3886 14.9351 N.3 1 UNCH -0.4131 3296 6 C2 -8.7666 -1.3123 13.3435 C.3 1 UNCH 0.3317 3297 7 C3 -8.1999 -2.3266 12.3792 C.2 1 UNCH -0.2882 3298 8 C4 -7.8591 -3.5886 12.6948 C.2 1 UNCH -0.2882 3299 9 C5 -8.0363 -4.2403 14.0518 C.3 1 UNCH 0.4383 3300 10 C7 -9.7047 -3.8663 15.8841 C.2 1 UNCH 0.7800 3301 11 C9 -8.9928 -6.1204 15.2656 C.3 1 UNCH 0.2800 3302 12 C10 -8.7021 -5.5959 13.8773 C.3 1 UNCH 0.0000 3303 13 C11 -10.2646 -1.1175 13.1427 C.3 1 UNCH 0.0000 3304 14 C14 -9.6678 -7.4839 15.2150 C.3 1 UNCH 0.0000 3305 15 H2 -8.2559 -0.3555 13.1853 H 1 UNCH 0.0000 3306 16 H3 -8.0252 -1.9732 11.3652 H 1 UNCH 0.1500 3307 17 H4 -7.4071 -4.2069 11.9209 H 1 UNCH 0.1500 3308 18 H5 -7.0484 -4.3762 14.5110 H 1 UNCH 0.0000 3309 19 H9 -8.0759 -6.2038 15.8619 H 1 UNCH 0.0000 3310 20 H101 -8.0529 -6.2841 13.3232 H 1 UNCH 0.0000 3311 21 H102 -9.6388 -5.4884 13.3132 H 1 UNCH 0.0000 3312 22 H111 -10.8248 -2.0437 13.3147 H 1 UNCH 0.0000 3313 23 H112 -10.4805 -0.7824 12.1221 H 1 UNCH 0.0000 3314 24 H113 -10.6577 -0.3616 13.8317 H 1 UNCH 0.0000 3315 25 H141 -9.0314 -8.2250 14.7220 H 1 UNCH 0.0000 3316 26 H142 -9.8930 -7.8355 16.2277 H 1 UNCH 0.0000 3317 27 H143 -10.6238 -7.4302 14.6823 H 1 UNCH 0.0000 3318@<TRIPOS>BOND 3319 1 1 3 2 3320 2 1 5 1 3321 3 1 6 1 3322 4 2 10 1 3323 5 2 11 1 3324 6 4 10 2 3325 7 5 9 1 3326 8 5 10 am 3327 9 6 7 1 3328 10 6 13 1 3329 11 6 15 1 3330 12 7 8 2 3331 13 7 16 1 3332 14 8 9 1 3333 15 8 17 1 3334 16 9 12 1 3335 17 9 18 1 3336 18 11 12 1 3337 19 11 14 1 3338 20 11 19 1 3339 21 12 20 1 3340 22 12 21 1 3341 23 13 22 1 3342 24 13 23 1 3343 25 13 24 1 3344 26 14 25 1 3345 27 14 26 1 3346 28 14 27 1 3347@<TRIPOS>SUBSTRUCTURE 3348 1 UNCH 1 3349@<TRIPOS>COMMENT 3350COMMENT 3,7-DIMETHYL-1-OXO-1,2-THIAZINO(2,3-C)-1',3'-PERHYDRO-OXAZI 3351@<TRIPOS>MOLECULE 3352CIZJAW 3353 48 48 1 0 0 3354SMALL 3355USER_CHARGES 3356@<TRIPOS>ATOM 3357 1 SI1 -7.7960 -3.9260 15.2621 SI 1 CIZJ 0.3870 3358 2 SI3 -9.8403 -3.9488 13.6172 SI 1 CIZJ 0.3870 3359 3 SI20 -7.6023 -1.5021 12.8948 SI 1 CIZJ 0.3545 3360 4 SI40 -9.3484 -6.9412 15.1403 SI 1 CIZJ 0.3545 3361 5 CL2 -9.4196 -1.4634 15.1529 CL 1 CIZJ -0.2900 3362 6 CL4 -10.4211 -4.5830 16.4408 CL 1 CIZJ -0.2900 3363 7 C2 -8.5721 -2.6186 14.1156 C.3 1 CIZJ -0.0490 3364 8 C4 -9.3443 -5.0238 15.1085 C.3 1 CIZJ -0.0490 3365 9 C11 -6.3091 -4.7150 14.5072 C.3 1 CIZJ -0.0805 3366 10 C12 -7.4097 -3.3486 16.9611 C.3 1 CIZJ -0.0805 3367 11 C21 -6.4265 -0.4200 13.8676 C.3 1 CIZJ -0.0805 3368 12 C22 -6.6097 -2.5047 11.6750 C.3 1 CIZJ -0.0805 3369 13 C23 -8.8187 -0.4466 11.9428 C.3 1 CIZJ -0.0805 3370 14 C31 -9.4105 -4.7495 12.0118 C.3 1 CIZJ -0.0805 3371 15 C32 -11.5903 -3.3951 13.5974 C.3 1 CIZJ -0.0805 3372 16 C41 -8.2649 -7.6606 13.8036 C.3 1 CIZJ -0.0805 3373 17 C42 -8.7061 -7.5206 16.7991 C.3 1 CIZJ -0.0805 3374 18 C43 -11.0983 -7.5472 14.8743 C.3 1 CIZJ -0.0805 3375 19 H1 -5.4728 -4.0101 14.4622 H 1 CIZJ 0.0000 3376 20 H2 -5.9729 -5.5679 15.1054 H 1 CIZJ 0.0000 3377 21 H3 -6.4917 -5.0755 13.4919 H 1 CIZJ 0.0000 3378 22 H4 -7.0909 -4.1837 17.5935 H 1 CIZJ 0.0000 3379 23 H5 -6.5898 -2.6228 16.9491 H 1 CIZJ 0.0000 3380 24 H6 -8.2532 -2.8694 17.4657 H 1 CIZJ 0.0000 3381 25 H7 -5.8274 0.1974 13.1912 H 1 CIZJ 0.0000 3382 26 H8 -6.9648 0.2512 14.5429 H 1 CIZJ 0.0000 3383 27 H9 -5.7403 -1.0272 14.4654 H 1 CIZJ 0.0000 3384 28 H10 -7.2461 -3.1456 11.0612 H 1 CIZJ 0.0000 3385 29 H11 -6.0698 -1.8378 10.9948 H 1 CIZJ 0.0000 3386 30 H12 -5.8654 -3.1303 12.1722 H 1 CIZJ 0.0000 3387 31 H13 -8.2946 0.1699 11.2061 H 1 CIZJ 0.0000 3388 32 H14 -9.5412 -1.0696 11.4072 H 1 CIZJ 0.0000 3389 33 H15 -9.3722 0.2244 12.6059 H 1 CIZJ 0.0000 3390 34 H16 -10.0551 -5.6133 11.8208 H 1 CIZJ 0.0000 3391 35 H17 -9.5550 -4.0556 11.1777 H 1 CIZJ 0.0000 3392 36 H18 -8.3748 -5.0965 11.9767 H 1 CIZJ 0.0000 3393 37 H19 -11.7638 -2.6805 12.7861 H 1 CIZJ 0.0000 3394 38 H20 -12.2649 -4.2414 13.4305 H 1 CIZJ 0.0000 3395 39 H21 -11.9092 -2.9101 14.5241 H 1 CIZJ 0.0000 3396 40 H22 -8.2902 -8.7543 13.8502 H 1 CIZJ 0.0000 3397 41 H23 -8.6030 -7.3720 12.8061 H 1 CIZJ 0.0000 3398 42 H24 -7.2222 -7.3566 13.9170 H 1 CIZJ 0.0000 3399 43 H25 -9.3551 -7.1943 17.6167 H 1 CIZJ 0.0000 3400 44 H26 -8.6559 -8.6134 16.8287 H 1 CIZJ 0.0000 3401 45 H27 -7.7003 -7.1326 16.9860 H 1 CIZJ 0.0000 3402 46 H28 -11.1232 -8.6409 14.8436 H 1 CIZJ 0.0000 3403 47 H29 -11.7625 -7.2211 15.6798 H 1 CIZJ 0.0000 3404 48 H30 -11.5013 -7.1750 13.9277 H 1 CIZJ 0.0000 3405@<TRIPOS>BOND 3406 1 1 10 1 3407 2 1 9 1 3408 3 1 8 1 3409 4 1 7 1 3410 5 2 15 1 3411 6 2 14 1 3412 7 2 8 1 3413 8 2 7 1 3414 9 3 13 1 3415 10 3 12 1 3416 11 3 11 1 3417 12 3 7 1 3418 13 4 18 1 3419 14 4 17 1 3420 15 4 16 1 3421 16 4 8 1 3422 17 5 7 1 3423 18 6 8 1 3424 19 9 21 1 3425 20 9 20 1 3426 21 9 19 1 3427 22 10 24 1 3428 23 10 23 1 3429 24 10 22 1 3430 25 11 27 1 3431 26 11 26 1 3432 27 11 25 1 3433 28 12 30 1 3434 29 12 29 1 3435 30 12 28 1 3436 31 13 33 1 3437 32 13 32 1 3438 33 13 31 1 3439 34 14 36 1 3440 35 14 35 1 3441 36 14 34 1 3442 37 15 39 1 3443 38 15 38 1 3444 39 15 37 1 3445 40 16 42 1 3446 41 16 41 1 3447 42 16 40 1 3448 43 17 45 1 3449 44 17 44 1 3450 45 17 43 1 3451 46 18 48 1 3452 47 18 47 1 3453 48 18 46 1 3454@<TRIPOS>SUBSTRUCTURE 3455 1 CIZJ 1 3456@<TRIPOS>COMMENT 3457COMMENT CIS-2,4-DICHLORO-2,4-BIS(TRIMETHYLSILYL)-1,1,3,3-TETRAMETHY 3458@<TRIPOS>MOLECULE 3459CIZWUD 3460 15 15 1 0 0 3461SMALL 3462USER_CHARGES 3463@<TRIPOS>ATOM 3464 1 C2 -8.9260 -4.4260 14.4977 C.2 1 CIZW 0.2820 3465 2 C3 -7.5826 -4.7391 14.6764 C.2 1 CIZW -0.1500 3466 3 C4 -7.1239 -5.9526 14.1729 C.2 1 CIZW -0.1500 3467 4 C5 -8.0113 -6.8011 13.5166 C.2 1 CIZW -0.1500 3468 5 C6 -9.3333 -6.4043 13.3860 C.2 1 CIZW 0.1600 3469 6 C7 -11.1412 -1.7942 15.2823 C.1 1 CIZW 0.6631 3470 7 N1 -9.8161 -5.2357 13.8605 N.2 1 CIZW -0.6200 3471 8 N2 -9.4724 -3.1518 15.0101 N.2 1 CIZW 0.8680 3472 9 N3 -10.7080 -2.9582 14.7976 N.2 1 CIZW -0.3130 3473 10 N4 -11.5748 -0.7955 15.6825 N.1 1 CIZW -0.5571 3474 11 O1 -8.6809 -2.3471 15.6200 O.3 1 CIZW -0.6330 3475 12 H3 -6.9057 -4.0640 15.1913 H 1 CIZW 0.1500 3476 13 H4 -6.0810 -6.2355 14.2913 H 1 CIZW 0.1500 3477 14 H5 -7.6788 -7.7526 13.1149 H 1 CIZW 0.1500 3478 15 H6 -10.0585 -7.0367 12.8807 H 1 CIZW 0.1500 3479@<TRIPOS>BOND 3480 1 1 8 1 3481 2 1 7 1 3482 3 1 2 2 3483 4 2 12 1 3484 5 2 3 1 3485 6 3 13 1 3486 7 3 4 2 3487 8 4 14 1 3488 9 4 5 1 3489 10 5 15 1 3490 11 5 7 2 3491 12 6 10 3 3492 13 6 9 1 3493 14 8 11 1 3494 15 8 9 2 3495@<TRIPOS>SUBSTRUCTURE 3496 1 CIZW 1 3497@<TRIPOS>COMMENT 3498COMMENT 2-PYRIDINE-ONN-AZOXYCYANIDE 3499@<TRIPOS>MOLECULE 3500CIZYEP 3501 29 29 1 0 0 3502SMALL 3503USER_CHARGES 3504@<TRIPOS>ATOM 3505 1 S1 -7.3946 -1.6394 13.0681 S.3 1 UNCH -0.3310 3506 2 C1 -10.2275 -2.4964 12.6264 C.1 1 UNCH 0.4921 3507 3 C2 -9.4937 -3.2677 13.5893 C.2 1 UNCH 0.0366 3508 4 C3 -8.1773 -3.0335 13.8717 C.2 1 UNCH 0.2010 3509 5 C7 -10.2761 -4.3210 14.2856 C.2 1 UNCH 0.0284 3510 6 C8 -10.4768 -4.2643 15.6736 C.2 1 UNCH -0.1500 3511 7 C9 -11.2279 -5.2457 16.3233 C.2 1 UNCH -0.1500 3512 8 C10 -11.7927 -6.2893 15.5928 C.2 1 UNCH -0.1500 3513 9 C11 -11.6098 -6.3526 14.2126 C.2 1 UNCH -0.1500 3514 10 C12 -10.8584 -5.3725 13.5602 C.2 1 UNCH -0.1500 3515 11 C4 -6.4349 -2.5401 11.8278 C.3 1 UNCH 0.2300 3516 12 C5 -7.3062 -5.2631 14.6420 C.3 1 UNCH 0.3691 3517 13 C6 -6.3640 -3.2118 15.6033 C.3 1 UNCH 0.3691 3518 14 N2 -7.4169 -3.8074 14.7778 N.3 1 UNCH -0.8382 3519 15 N1 -10.8416 -1.9111 11.8325 N.1 1 UNCH -0.5571 3520 16 H8 -10.0424 -3.4549 16.2574 H 1 UNCH 0.1500 3521 17 H9 -11.3745 -5.1923 17.3991 H 1 UNCH 0.1500 3522 18 H10 -12.3811 -7.0506 16.0988 H 1 UNCH 0.1500 3523 19 H11 -12.0576 -7.1626 13.6421 H 1 UNCH 0.1500 3524 20 H12 -10.7320 -5.4390 12.4814 H 1 UNCH 0.1500 3525 21 H41 -7.0951 -3.1273 11.1835 H 1 UNCH 0.0000 3526 22 H42 -5.8885 -1.8254 11.2067 H 1 UNCH 0.0000 3527 23 H43 -5.7126 -3.2062 12.3074 H 1 UNCH 0.0000 3528 24 H51 -7.8070 -5.6369 13.7432 H 1 UNCH 0.0000 3529 25 H52 -6.2547 -5.5622 14.5632 H 1 UNCH 0.0000 3530 26 H53 -7.7370 -5.7561 15.5190 H 1 UNCH 0.0000 3531 27 H61 -6.6672 -2.2295 15.9815 H 1 UNCH 0.0000 3532 28 H62 -6.1608 -3.8412 16.4770 H 1 UNCH 0.0000 3533 29 H63 -5.4347 -3.1072 15.0337 H 1 UNCH 0.0000 3534@<TRIPOS>BOND 3535 1 1 4 1 3536 2 1 11 1 3537 3 2 3 1 3538 4 2 15 3 3539 5 3 4 2 3540 6 3 5 1 3541 7 4 14 1 3542 8 5 6 2 3543 9 5 10 1 3544 10 6 7 1 3545 11 6 16 1 3546 12 7 8 2 3547 13 7 17 1 3548 14 8 9 1 3549 15 8 18 1 3550 16 9 10 2 3551 17 9 19 1 3552 18 10 20 1 3553 19 11 21 1 3554 20 11 22 1 3555 21 11 23 1 3556 22 12 14 1 3557 23 12 24 1 3558 24 12 25 1 3559 25 12 26 1 3560 26 13 14 1 3561 27 13 27 1 3562 28 13 28 1 3563 29 13 29 1 3564@<TRIPOS>SUBSTRUCTURE 3565 1 UNCH 1 3566@<TRIPOS>COMMENT 3567COMMENT 3-DIMETHYLAMINO-3-METHYLTHIO-2-PHENYLACRYLONITRILE 3568@<TRIPOS>MOLECULE 3569CIZZUG 3570 20 21 1 0 0 3571SMALL 3572USER_CHARGES 3573@<TRIPOS>ATOM 3574 1 S1 -10.0608 -4.0330 14.8926 S.3 1 CIZZ -0.0800 3575 2 C2 -8.4469 -4.1199 14.3276 C.2 1 CIZZ 0.4421 3576 3 N3 -7.5213 -4.1684 15.2663 N.2 1 CIZZ -0.5653 3577 4 C4 -8.1194 -4.1432 16.5143 C.2 1 CIZZ 0.0772 3578 5 C5 -9.4901 -4.0708 16.4879 C.2 1 CIZZ 0.1200 3579 6 N6 -10.3686 -4.0285 17.6117 N.2 1 CIZZ 0.9600 3580 7 O7 -11.5858 -3.9567 17.4054 O.3 1 CIZZ -0.5200 3581 8 O8 -9.8306 -4.0668 18.7266 O.2 1 CIZZ -0.5200 3582 9 N9 -8.1431 -4.1277 12.9842 N.3 1 CIZZ -0.4241 3583 10 C10 -9.0645 -4.1421 11.9304 C.2 1 CIZZ 0.6900 3584 11 N11 -8.3390 -4.1875 10.7400 N.3 1 CIZZ -0.7301 3585 12 C12 -6.9477 -3.9458 10.9857 C.3 1 CIZZ 0.3001 3586 13 C13 -6.7942 -4.2256 12.4709 C.3 1 CIZZ 0.3001 3587 14 O14 -10.2826 -4.1080 11.9410 O.2 1 CIZZ -0.5700 3588 15 H4 -7.4988 -4.1795 17.4028 H 1 CIZZ 0.1500 3589 16 H11 -8.8267 -4.0060 9.8715 H 1 CIZZ 0.3700 3590 17 H121 -6.3280 -4.5883 10.3558 H 1 CIZZ 0.0000 3591 18 H122 -6.7435 -2.8956 10.7533 H 1 CIZZ 0.0000 3592 19 H131 -6.4334 -5.2454 12.6459 H 1 CIZZ 0.0000 3593 20 H132 -6.1259 -3.5089 12.9582 H 1 CIZZ 0.0000 3594@<TRIPOS>BOND 3595 1 1 2 1 3596 2 1 5 1 3597 3 2 3 2 3598 4 2 9 am 3599 5 3 4 1 3600 6 4 5 2 3601 7 4 15 1 3602 8 5 6 1 3603 9 6 7 1 3604 10 6 8 2 3605 11 9 10 am 3606 12 9 13 1 3607 13 10 11 am 3608 14 10 14 2 3609 15 11 12 1 3610 16 11 16 1 3611 17 12 13 1 3612 18 12 17 1 3613 19 12 18 1 3614 20 13 19 1 3615 21 13 20 1 3616@<TRIPOS>SUBSTRUCTURE 3617 1 CIZZ 1 3618@<TRIPOS>COMMENT 3619COMMENT 1-(5-NITRO-1,3-THIAZOL-2-YL)-2-IMIDAZOLIDINONE NIRIDAZOLE 3620@<TRIPOS>MOLECULE 3621COBKIN01 3622 25 25 1 0 0 3623SMALL 3624USER_CHARGES 3625@<TRIPOS>ATOM 3626 1 O1 -10.2733 -4.6182 13.8940 O.3 1 UNCH -0.1800 3627 2 O2 -6.4585 -7.3650 14.7610 O.2 1 UNCH -0.5700 3628 3 O3 -7.4828 -3.8424 14.9761 O.3 1 UNCH -0.4300 3629 4 O4 -8.5562 -4.9409 16.6939 O.2 1 UNCH -0.5700 3630 5 N1 -9.4870 -5.8025 13.5648 N.3 1 UNCH -0.4160 3631 6 N2 -6.9616 -6.6126 12.6844 N.3 1 UNCH -0.8000 3632 7 C1 -8.3809 -5.9864 14.5608 C.3 1 UNCH 0.1580 3633 8 C2 -9.6821 -6.7681 14.6341 C.3 1 UNCH -0.0420 3634 9 C3 -7.1884 -6.7068 14.0307 C.2 1 UNCH 0.6300 3635 10 C4 -8.1555 -4.8887 15.5376 C.2 1 UNCH 0.7200 3636 11 C5 -7.2469 -2.7238 15.8410 C.3 1 UNCH 0.2800 3637 12 C6 -8.4363 -1.7822 15.8088 C.3 1 UNCH 0.0000 3638 13 C7 -10.4889 -3.8840 12.6945 C.3 1 UNCH 0.2800 3639 14 H1 -7.6825 -6.2273 12.0869 H 1 UNCH 0.3700 3640 15 H2 -6.2426 -7.1979 12.2829 H 1 UNCH 0.3700 3641 16 H3 -10.3894 -6.5264 15.4193 H 1 UNCH 0.1000 3642 17 H4 -9.6682 -7.8121 14.3465 H 1 UNCH 0.1000 3643 18 H5 -9.5343 -3.5639 12.2646 H 1 UNCH 0.0000 3644 19 H6 -11.0489 -4.4858 11.9715 H 1 UNCH 0.0000 3645 20 H7 -11.0764 -2.9947 12.9380 H 1 UNCH 0.0000 3646 21 H8 -7.0184 -3.0483 16.8626 H 1 UNCH 0.0000 3647 22 H9 -6.3589 -2.2076 15.4619 H 1 UNCH 0.0000 3648 23 H10 -8.6500 -1.4681 14.7818 H 1 UNCH 0.0000 3649 24 H11 -8.2447 -0.8940 16.4174 H 1 UNCH 0.0000 3650 25 H12 -9.3384 -2.2755 16.1843 H 1 UNCH 0.0000 3651@<TRIPOS>BOND 3652 1 1 5 1 3653 2 1 13 1 3654 3 2 9 2 3655 4 3 10 1 3656 5 3 11 1 3657 6 4 10 2 3658 7 5 7 1 3659 8 5 8 1 3660 9 6 9 am 3661 10 6 14 1 3662 11 6 15 1 3663 12 7 8 1 3664 13 7 9 1 3665 14 7 10 1 3666 15 8 16 1 3667 16 8 17 1 3668 17 11 12 1 3669 18 11 21 1 3670 19 11 22 1 3671 20 12 23 1 3672 21 12 24 1 3673 22 12 25 1 3674 23 13 18 1 3675 24 13 19 1 3676 25 13 20 1 3677@<TRIPOS>SUBSTRUCTURE 3678 1 UNCH 1 3679@<TRIPOS>COMMENT 3680COMMENT 2-CARBAMOYL-2-ETHOXYCARBONYL-1-METHOXY-AZIRIDINE (ALPHA ISO 3681@<TRIPOS>MOLECULE 3682COCXUN 3683 22 23 1 0 0 3684SMALL 3685USER_CHARGES 3686@<TRIPOS>ATOM 3687 1 C1 -9.8396 -3.3864 13.4172 C.2 1 COCX 0.3494 3688 2 C2 -8.4824 -3.8075 12.9716 C.2 1 COCX -0.1356 3689 3 C3 -7.6460 -4.4968 13.7505 C.2 1 COCX -0.1356 3690 4 C4 -7.9904 -4.9102 15.1391 C.2 1 COCX 0.3494 3691 5 C5 -9.7420 -4.8589 16.9207 C.2 1 COCX -0.1500 3692 6 C6 -11.0007 -4.4960 17.4018 C.2 1 COCX -0.1500 3693 7 C7 -11.8722 -3.7778 16.5903 C.2 1 COCX -0.1500 3694 8 C8 -11.4852 -3.4224 15.2975 C.2 1 COCX -0.1500 3695 9 C9 -10.2191 -3.7833 14.8035 C.2 1 COCX 0.0862 3696 10 C10 -9.3428 -4.5055 15.6196 C.2 1 COCX 0.0862 3697 11 C11 -10.3891 -2.3448 11.4622 C.1 1 COCX 0.6631 3698 12 C12 -6.0041 -5.9583 15.5454 C.1 1 COCX 0.6631 3699 13 N1 -10.0984 -2.0343 10.3846 N.1 1 COCX -0.5571 3700 14 N2 -10.6956 -2.7173 12.7090 N.2 1 COCX -0.5560 3701 15 N3 -4.9526 -6.2748 15.1763 N.1 1 COCX -0.5571 3702 16 N4 -7.2229 -5.5790 15.9427 N.2 1 COCX -0.5560 3703 17 H2 -8.1641 -3.5398 11.9687 H 1 COCX 0.1500 3704 18 H3 -6.6708 -4.7703 13.3592 H 1 COCX 0.1500 3705 19 H5 -9.0778 -5.4209 17.5750 H 1 COCX 0.1500 3706 20 H6 -11.2988 -4.7749 18.4102 H 1 COCX 0.1500 3707 21 H7 -12.8543 -3.4932 16.9618 H 1 COCX 0.1500 3708 22 H8 -12.1850 -2.8603 14.6816 H 1 COCX 0.1500 3709@<TRIPOS>BOND 3710 1 1 14 2 3711 2 1 9 1 3712 3 1 2 1 3713 4 2 17 1 3714 5 2 3 2 3715 6 3 18 1 3716 7 3 4 1 3717 8 4 16 2 3718 9 4 10 1 3719 10 5 19 1 3720 11 5 10 1 3721 12 5 6 2 3722 13 6 20 1 3723 14 6 7 1 3724 15 7 21 1 3725 16 7 8 2 3726 17 8 22 1 3727 18 8 9 1 3728 19 9 10 2 3729 20 11 14 1 3730 21 11 13 3 3731 22 12 16 1 3732 23 12 15 3 3733@<TRIPOS>SUBSTRUCTURE 3734 1 COCX 1 3735@<TRIPOS>COMMENT 3736COMMENT N,N'-DICYANO-1,4-NAPHTHOQUINONE-DI-IMINE TETRATHIAFULVALENE 3737@<TRIPOS>MOLECULE 3738COGDEH 3739 23 26 1 0 0 3740SMALL 3741USER_CHARGES 3742@<TRIPOS>ATOM 3743 1 N1 -9.8470 -5.9114 17.7786 N.2 1 COGD -0.3381 3744 2 N2 -8.8310 -6.1660 18.6722 N.2 1 COGD 0.0000 3745 3 N3 -7.6633 -5.7390 18.2096 N.2 1 COGD -0.4180 3746 4 N4 -7.9344 -5.2077 17.0121 N.3 1 COGD 0.7716 3747 5 N5 -6.9825 -4.6603 16.2223 N.2 1 COGD -0.6520 3748 6 N6 -9.8253 -4.8474 15.5837 N.2 1 COGD -0.5760 3749 7 C1 -9.2901 -5.3148 16.7444 C.2 1 COGD 0.3125 3750 8 C2 -7.4796 -4.2082 15.1072 C.2 1 COGD 0.4356 3751 9 C3 -8.9721 -4.3017 14.7621 C.2 1 COGD 0.3638 3752 10 C4 -6.5856 -3.5736 14.1160 C.2 1 COGD -0.1356 3753 11 C5 -7.0602 -3.0982 12.9606 C.2 1 COGD -0.1784 3754 12 C6 -8.4769 -3.1719 12.6020 C.2 1 COGD 0.0284 3755 13 C7 -9.4192 -3.7515 13.4617 C.2 1 COGD 0.0862 3756 14 C8 -8.9081 -2.6537 11.3737 C.2 1 COGD -0.1500 3757 15 C9 -10.2565 -2.7142 11.0124 C.2 1 COGD -0.1500 3758 16 C10 -11.1868 -3.2923 11.8733 C.2 1 COGD -0.1500 3759 17 C11 -10.7714 -3.8118 13.0987 C.2 1 COGD -0.1500 3760 18 H4 -5.5329 -3.5131 14.3707 H 1 COGD 0.1500 3761 19 H5 -6.3790 -2.6363 12.2504 H 1 COGD 0.1500 3762 20 H8 -8.2021 -2.1969 10.6829 H 1 COGD 0.1500 3763 21 H9 -10.5814 -2.3091 10.0564 H 1 COGD 0.1500 3764 22 H10 -12.2363 -3.3389 11.5911 H 1 COGD 0.1500 3765 23 H11 -11.5071 -4.2611 13.7632 H 1 COGD 0.1500 3766@<TRIPOS>BOND 3767 1 1 7 2 3768 2 1 2 1 3769 3 2 3 2 3770 4 3 4 1 3771 5 4 7 am 3772 6 4 5 1 3773 7 5 8 2 3774 8 6 9 2 3775 9 6 7 am 3776 10 8 10 1 3777 11 8 9 1 3778 12 9 13 1 3779 13 10 18 1 3780 14 10 11 2 3781 15 11 19 1 3782 16 11 12 1 3783 17 12 14 1 3784 18 12 13 2 3785 19 13 17 1 3786 20 14 20 1 3787 21 14 15 2 3788 22 15 21 1 3789 23 15 16 1 3790 24 16 22 1 3791 25 16 17 2 3792 26 17 23 1 3793@<TRIPOS>SUBSTRUCTURE 3794 1 COGD 1 3795@<TRIPOS>COMMENT 3796COMMENT NAPHTHO(L,2-E)TETRAZOLO(L,5-B)-AS-TRIAZINE 3797@<TRIPOS>MOLECULE 3798COGYAY 3799 18 19 1 0 0 3800SMALL 3801USER_CHARGES 3802@<TRIPOS>ATOM 3803 1 CL1 -7.5022 -1.0292 11.6230 CL 1 COGH -0.1230 3804 2 N1 -10.0706 -3.6881 12.7757 N.2 1 COGH -0.7068 3805 3 N2 -8.9954 -3.8133 13.6091 N.3 1 COGH 0.8590 3806 4 N3 -7.9605 -2.9597 13.3761 N.2 1 COGH -0.7068 3807 5 C4 -8.4106 -2.2584 12.3376 C.2 1 COGH 0.4118 3808 6 C5 -9.6843 -2.6945 11.9713 C.2 1 COGH 0.1388 3809 7 C6 -8.9595 -4.7739 14.6534 C.2 1 COGH -0.0230 3810 8 C7 -7.8341 -4.8669 15.4852 C.2 1 COGH -0.1500 3811 9 C8 -7.8030 -5.8134 16.5114 C.2 1 COGH -0.1500 3812 10 C9 -8.8887 -6.6661 16.7104 C.2 1 COGH -0.1500 3813 11 C10 -10.0097 -6.5767 15.8852 C.2 1 COGH -0.1500 3814 12 C11 -10.0492 -5.6331 14.8566 C.2 1 COGH -0.1500 3815 13 H1 -10.3345 -2.3490 11.1805 H 1 COGH 0.1500 3816 14 H2 -6.9762 -4.2113 15.3474 H 1 COGH 0.1500 3817 15 H3 -6.9305 -5.8853 17.1563 H 1 COGH 0.1500 3818 16 H4 -8.8611 -7.4019 17.5104 H 1 COGH 0.1500 3819 17 H5 -10.8545 -7.2428 16.0427 H 1 COGH 0.1500 3820 18 H6 -10.9334 -5.5800 14.2242 H 1 COGH 0.1500 3821@<TRIPOS>BOND 3822 1 1 5 1 3823 2 2 3 1 3824 3 2 6 2 3825 4 3 4 1 3826 5 3 7 1 3827 6 4 5 2 3828 7 5 6 1 3829 8 6 13 1 3830 9 7 8 2 3831 10 7 12 1 3832 11 8 9 1 3833 12 8 14 1 3834 13 9 10 2 3835 14 9 15 1 3836 15 10 11 1 3837 16 10 16 1 3838 17 11 12 2 3839 18 11 17 1 3840 19 12 18 1 3841@<TRIPOS>SUBSTRUCTURE 3842 1 COGH 1 3843@<TRIPOS>COMMENT 3844COMMENT 2-PHENYL-4-CHLORO-1,2,3-TRIAZOLE 3845@<TRIPOS>MOLECULE 3846COHKOZ 3847 15 15 1 0 0 3848SMALL 3849USER_CHARGES 3850@<TRIPOS>ATOM 3851 1 S1 -9.2992 -2.2928 14.0617 S.3 1 UNCH 0.1807 3852 2 O9 -10.6583 -4.0781 15.9912 O.3 1 UNCH -0.4300 3853 3 N2 -8.1078 -2.1634 12.8931 N.2 1 UNCH -0.5095 3854 4 N4 -7.9944 -4.4165 13.6068 N.2 1 UNCH -0.5653 3855 5 N7 -5.6033 -3.7707 11.1208 N.1 1 UNCH -0.5571 3856 6 N11 -9.4309 -6.0008 15.5360 N.2 1 UNCH -0.8500 3857 7 C3 -7.5452 -3.3714 12.8033 C.2 1 UNCH 0.5350 3858 8 C5 -8.9751 -3.9464 14.3588 C.2 1 UNCH 0.2931 3859 9 C6 -6.4722 -3.5858 11.8714 C.1 1 UNCH 0.5381 3860 10 C8 -9.6871 -4.7517 15.3223 C.2 1 UNCH 0.6850 3861 11 C10 -11.3924 -4.8369 16.9586 C.3 1 UNCH 0.2800 3862 12 H11 -8.6595 -6.2799 14.9115 H 1 UNCH 0.4000 3863 13 H101 -12.1328 -4.1731 17.4138 H 1 UNCH 0.0000 3864 14 H102 -11.9217 -5.6644 16.4761 H 1 UNCH 0.0000 3865 15 H103 -10.7260 -5.2018 17.7463 H 1 UNCH 0.0000 3866@<TRIPOS>BOND 3867 1 1 3 1 3868 2 1 8 1 3869 3 2 10 1 3870 4 2 11 1 3871 5 3 7 2 3872 6 4 7 am 3873 7 4 8 2 3874 8 5 9 3 3875 9 6 10 2 3876 10 6 12 1 3877 11 7 9 1 3878 12 8 10 1 3879 13 11 13 1 3880 14 11 14 1 3881 15 11 15 1 3882@<TRIPOS>SUBSTRUCTURE 3883 1 UNCH 1 3884@<TRIPOS>COMMENT 3885COMMENT METHYL 3-CYANO-1,2,4-THIADIAZOLE-5-CARBOXIMIDATE 3886@<TRIPOS>MOLECULE 3887COJFIQ 3888 23 24 1 0 0 3889SMALL 3890USER_CHARGES 3891@<TRIPOS>ATOM 3892 1 N1 -8.8081 -5.5748 13.6429 N.2 1 COJF -0.1790 3893 2 C2 -7.6263 -6.0940 14.0128 C.2 1 COJF 0.5210 3894 3 N3 -6.7090 -5.4675 14.7809 N.2 1 COJF -0.5790 3895 4 C4 -7.1238 -4.2140 15.1317 C.2 1 COJF 0.6190 3896 5 C5 -8.3326 -3.6245 14.7774 C.2 1 COJF 0.3090 3897 6 C6 -9.2558 -4.3477 13.9913 C.2 1 COJF 0.5020 3898 7 N6 -10.4844 -3.9580 13.4726 N.3 1 COJF -0.8382 3899 8 N7 -8.2996 -2.3641 15.3687 N.2 1 COJF -0.7000 3900 9 C8 -7.1435 -2.1887 16.0331 C.2 1 COJF 0.6500 3901 10 N9 -6.4382 -3.3124 15.8866 N.3 1 COJF -0.7000 3902 11 C10 -11.6397 -4.7211 13.9795 C.3 1 COJF 0.3691 3903 12 C11 -10.7542 -2.5226 13.3282 C.3 1 COJF 0.3691 3904 13 H1 -9.4065 -6.1141 13.0153 H 1 COJF 0.4570 3905 14 H7 -9.0291 -1.6527 15.3375 H 1 COJF 0.4500 3906 15 H8 -6.8453 -1.3027 16.5857 H 1 COJF 0.1500 3907 16 H9 -5.5138 -3.4808 16.2811 H 1 COJF 0.4500 3908 17 H10 -11.8105 -4.5057 15.0403 H 1 COJF 0.0000 3909 18 H11 -12.5443 -4.4548 13.4221 H 1 COJF 0.0000 3910 19 H12 -11.4915 -5.7994 13.8580 H 1 COJF 0.0000 3911 20 H13 -9.9064 -2.0067 12.8642 H 1 COJF 0.0000 3912 21 H14 -11.6201 -2.3695 12.6748 H 1 COJF 0.0000 3913 22 H15 -10.9742 -2.0614 14.2968 H 1 COJF 0.0000 3914 23 H2 -7.3865 -7.0932 13.6538 H 1 COJF 0.1500 3915@<TRIPOS>BOND 3916 1 1 13 1 3917 2 1 6 2 3918 3 1 2 am 3919 4 2 23 1 3920 5 2 3 2 3921 6 3 4 1 3922 7 4 10 1 3923 8 4 5 2 3924 9 5 8 1 3925 10 5 6 1 3926 11 6 7 am 3927 12 7 12 1 3928 13 7 11 1 3929 14 8 14 1 3930 15 8 9 2 3931 16 9 15 1 3932 17 9 10 am 3933 18 10 16 1 3934 19 11 19 1 3935 20 11 18 1 3936 21 11 17 1 3937 22 12 22 1 3938 23 12 21 1 3939 24 12 20 1 3940@<TRIPOS>SUBSTRUCTURE 3941 1 COJF 1 3942@<TRIPOS>COMMENT 3943COMMENT N-6-,N-6--DIMETHYLADENINE DIHYDROCHLORIDE 3944@<TRIPOS>MOLECULE 3945COKDEL 3946 25 24 1 0 0 3947SMALL 3948USER_CHARGES 3949@<TRIPOS>ATOM 3950 1 S1 -9.4142 -2.5749 12.8727 S.2 1 COKD 0.3585 3951 2 O1 -8.0402 -2.5799 12.2715 O.2 1 COKD -0.5000 3952 3 O2 -9.4315 -3.6972 14.0286 O.3 1 COKD -0.3320 3953 4 C1 -10.4886 -3.5430 11.7847 C.3 1 COKD 0.1935 3954 5 C2 -8.5569 -3.4558 15.1377 C.3 1 COKD 0.4800 3955 6 C3 -9.3302 -2.7803 16.2046 C.1 1 COKD -0.2000 3956 7 C4 -9.9596 -2.2226 17.0626 C.1 1 COKD -0.1770 3957 8 C5 -7.9479 -4.8170 15.6045 C.3 1 COKD 0.0000 3958 9 C6 -7.1461 -5.4355 14.4379 C.3 1 COKD 0.0000 3959 10 C7 -6.9829 -4.6075 16.7881 C.3 1 COKD 0.0000 3960 11 C8 -9.0389 -5.8266 16.0148 C.3 1 COKD 0.0000 3961 12 H2 -7.7237 -2.7996 14.8469 H 1 COKD 0.0000 3962 13 H4 -10.5180 -1.7284 17.8241 H 1 COKD 0.1770 3963 14 H11 -11.4662 -3.6650 12.2571 H 1 COKD 0.0000 3964 15 H12 -10.6051 -3.0061 10.8405 H 1 COKD 0.0000 3965 16 H13 -10.0394 -4.5211 11.5956 H 1 COKD 0.0000 3966 17 H61 -6.6619 -6.3706 14.7421 H 1 COKD 0.0000 3967 18 H62 -7.7894 -5.6648 13.5813 H 1 COKD 0.0000 3968 19 H63 -6.3610 -4.7525 14.0943 H 1 COKD 0.0000 3969 20 H71 -7.5046 -4.2422 17.6789 H 1 COKD 0.0000 3970 21 H72 -6.4890 -5.5461 17.0649 H 1 COKD 0.0000 3971 22 H73 -6.2002 -3.8836 16.5351 H 1 COKD 0.0000 3972 23 H81 -9.7368 -6.0217 15.1933 H 1 COKD 0.0000 3973 24 H82 -8.5954 -6.7870 16.3026 H 1 COKD 0.0000 3974 25 H83 -9.6197 -5.4689 16.8714 H 1 COKD 0.0000 3975@<TRIPOS>BOND 3976 1 1 2 2 3977 2 1 3 1 3978 3 1 4 1 3979 4 3 5 1 3980 5 4 14 1 3981 6 4 15 1 3982 7 4 16 1 3983 8 5 6 1 3984 9 5 8 1 3985 10 5 12 1 3986 11 6 7 3 3987 12 7 13 1 3988 13 8 9 1 3989 14 8 10 1 3990 15 8 11 1 3991 16 9 17 1 3992 17 9 18 1 3993 18 9 19 1 3994 19 10 20 1 3995 20 10 21 1 3996 21 10 22 1 3997 22 11 23 1 3998 23 11 24 1 3999 24 11 25 1 4000@<TRIPOS>SUBSTRUCTURE 4001 1 COKD 1 4002@<TRIPOS>COMMENT 4003COMMENT (3RS)-4,4-DIMETHYL-PENT-1-YN-3-YL-(SR)-METHANESULFINATE 4004@<TRIPOS>MOLECULE 4005COKROJ 4006 27 28 1 0 0 4007SMALL 4008USER_CHARGES 4009@<TRIPOS>ATOM 4010 1 H1 -11.7755 -6.9576 14.0971 H 1 CHGB 0.1500 4011 2 H2 -10.0564 -7.5763 10.7657 H 1 CHGB 0.0000 4012 3 H3 -9.5396 -8.9517 11.7613 H 1 CHGB 0.0000 4013 4 H4 -11.2448 -8.4728 11.7259 H 1 CHGB 0.0000 4014 5 H5 -6.8322 -3.7730 15.0166 H 1 CHGB 0.1500 4015 6 H6 -6.1318 -1.8760 13.5944 H 1 CHGB 0.1500 4016 7 H7 -9.9046 0.0674 14.3418 H 1 CHGB 0.1500 4017 8 H8 -10.5932 -1.8368 15.7655 H 1 CHGB 0.1500 4018 9 H9 -6.5644 0.4208 12.9832 H 1 CHGB 0.4000 4019 10 H10 -8.0357 1.1907 13.2876 H 1 CHGB 0.4000 4020 11 O1 -8.7343 -6.6509 12.9391 O.3 1 CHGB -0.0191 4021 12 N1 -8.6709 -5.8276 14.0458 N.2 1 CHGB -0.4097 4022 13 C1 -9.8803 -5.8711 14.6169 C.2 1 CHGB -0.0172 4023 14 C2 -10.7441 -6.7224 13.8853 C.2 1 CHGB -0.1500 4024 15 C3 -9.9786 -7.1860 12.8464 C.2 1 CHGB -0.0400 4025 16 C4 -10.2180 -8.0942 11.7161 C.3 1 CHGB 0.1800 4026 17 N2 -10.2726 -5.1939 15.7479 N.3 1 CHGB -0.2341 4027 18 C5 -8.7456 -2.9055 15.4818 C.2 1 CHGB -0.0090 4028 19 C6 -7.4876 -2.9166 14.8831 C.2 1 CHGB -0.1500 4029 20 C7 -7.0973 -1.8359 14.0881 C.2 1 CHGB -0.1500 4030 21 C8 -7.9310 -0.7216 13.9383 C.2 1 CHGB 0.1000 4031 22 C9 -9.2112 -0.7513 14.5038 C.2 1 CHGB -0.1500 4032 23 C10 -9.6138 -1.8288 15.2969 C.2 1 CHGB -0.1500 4033 24 N3 -7.5705 0.3178 13.0638 N.3 1 CHGB -0.9000 4034 25 O2 -9.9077 -3.5366 17.6514 O.2 1 CHGB -0.6500 4035 26 O3 -7.9901 -4.8830 16.9665 O.2 1 CHGB -0.6500 4036 27 S1 -9.2582 -4.2738 16.5615 S.1 1 CHGB 0.8491 4037@<TRIPOS>BOND 4038 1 1 14 1 4039 2 2 16 1 4040 3 3 16 1 4041 4 4 16 1 4042 5 5 19 1 4043 6 6 20 1 4044 7 7 22 1 4045 8 8 23 1 4046 9 9 24 1 4047 10 10 24 1 4048 11 11 15 1 4049 12 11 12 1 4050 13 12 13 2 4051 14 13 17 am 4052 15 13 14 1 4053 16 14 15 2 4054 17 15 16 1 4055 18 17 27 1 4056 19 18 27 1 4057 20 18 23 1 4058 21 18 19 2 4059 22 19 20 1 4060 23 20 21 2 4061 24 21 24 1 4062 25 21 22 1 4063 26 22 23 2 4064 27 25 27 2 4065 28 26 27 2 4066@<TRIPOS>SUBSTRUCTURE 4067 1 CHGB 1 4068@<TRIPOS>COMMENT 4069COMMENT SODIUM 4-AMINO-N-(5-METHYL-3-ISOXAZOLYL)-BENZENESULFONAMIDE 4070@<TRIPOS>MOLECULE 4071COLZUY 4072 44 46 1 0 0 4073SMALL 4074USER_CHARGES 4075@<TRIPOS>ATOM 4076 1 P1 -10.1443 -5.9215 13.9723 P 1 COLZ 0.0551 4077 2 C1 -7.4708 -6.3066 15.5891 C.3 1 COLZ 0.0000 4078 3 C2 -7.4608 -6.3720 14.0562 C.3 1 COLZ 0.2700 4079 4 N1 -8.5694 -5.6359 13.4687 N.3 1 COLZ -0.6510 4080 5 C3 -8.2971 -4.9471 12.2099 C.3 1 COLZ 0.2700 4081 6 C4 -7.3664 -3.6979 12.2907 C.3 1 COLZ 0.2700 4082 7 N2 -9.9927 -5.9932 15.6572 N.3 1 COLZ -0.6510 4083 8 C5 -8.8219 -6.6832 16.2085 C.3 1 COLZ 0.2700 4084 9 C6 -10.3750 -7.6834 13.5363 C.3 1 COLZ 0.1669 4085 10 N2B -7.7757 -2.4998 13.0527 N.3 1 COLZ -0.6510 4086 11 C4B -10.4020 -4.7952 16.4191 C.3 1 COLZ 0.2700 4087 12 P1B -7.6241 -2.5715 14.7376 P 1 COLZ 0.0551 4088 13 C5B -8.9465 -1.8098 12.5014 C.3 1 COLZ 0.2700 4089 14 C3B -9.4713 -3.5459 16.5000 C.3 1 COLZ 0.2700 4090 15 N1B -9.1990 -2.8571 15.2412 N.3 1 COLZ -0.6510 4091 16 C6B -7.3934 -0.8097 15.1736 C.3 1 COLZ 0.1669 4092 17 C1B -10.2976 -2.1864 13.1208 C.3 1 COLZ 0.0000 4093 18 C2B -10.3076 -2.1210 14.6537 C.3 1 COLZ 0.2700 4094 19 H1 -6.7033 -6.9890 15.9748 H 1 COLZ 0.0000 4095 20 H2 -7.1744 -5.3082 15.9199 H 1 COLZ 0.0000 4096 21 H3 -6.4939 -5.9797 13.7202 H 1 COLZ 0.0000 4097 22 H4 -7.4811 -7.4187 13.7277 H 1 COLZ 0.0000 4098 23 H5 -7.8412 -5.6635 11.5124 H 1 COLZ 0.0000 4099 24 H6 -9.2249 -4.6379 11.7116 H 1 COLZ 0.0000 4100 25 H7 -6.3723 -4.0174 12.6328 H 1 COLZ 0.0000 4101 26 H8 -7.1849 -3.3758 11.2553 H 1 COLZ 0.0000 4102 27 H9 -8.9655 -7.7647 16.0832 H 1 COLZ 0.0000 4103 28 H10 -8.7660 -6.5437 17.2960 H 1 COLZ 0.0000 4104 29 H11 -9.6048 -8.3476 13.9362 H 1 COLZ 0.0000 4105 30 H12 -11.3416 -8.0375 13.9085 H 1 COLZ 0.0000 4106 31 H13 -10.3806 -7.8022 12.4480 H 1 COLZ 0.0000 4107 32 H14 -11.3961 -4.4757 16.0770 H 1 COLZ 0.0000 4108 33 H15 -10.5835 -5.1173 17.4545 H 1 COLZ 0.0000 4109 34 H16 -8.8029 -0.7283 12.6267 H 1 COLZ 0.0000 4110 35 H17 -9.0024 -1.9493 11.4139 H 1 COLZ 0.0000 4111 36 H18 -9.9272 -2.8295 17.1974 H 1 COLZ 0.0000 4112 37 H19 -8.5435 -3.8551 16.9983 H 1 COLZ 0.0000 4113 38 H20 -8.1635 -0.1454 14.7737 H 1 COLZ 0.0000 4114 39 H21 -7.3878 -0.6908 16.2618 H 1 COLZ 0.0000 4115 40 H22 -6.4268 -0.4555 14.8014 H 1 COLZ 0.0000 4116 41 H23 -11.0650 -1.5040 12.7351 H 1 COLZ 0.0000 4117 42 H24 -10.5940 -3.1848 12.7900 H 1 COLZ 0.0000 4118 43 H25 -11.2745 -2.5134 14.9897 H 1 COLZ 0.0000 4119 44 H26 -10.2873 -1.0743 14.9821 H 1 COLZ 0.0000 4120@<TRIPOS>BOND 4121 1 1 9 1 4122 2 1 7 1 4123 3 1 4 1 4124 4 2 20 1 4125 5 2 19 1 4126 6 2 8 1 4127 7 2 3 1 4128 8 3 22 1 4129 9 3 21 1 4130 10 3 4 1 4131 11 4 5 1 4132 12 5 24 1 4133 13 5 23 1 4134 14 5 6 1 4135 15 6 26 1 4136 16 6 25 1 4137 17 6 10 1 4138 18 7 11 1 4139 19 7 8 1 4140 20 8 28 1 4141 21 8 27 1 4142 22 9 31 1 4143 23 9 30 1 4144 24 9 29 1 4145 25 10 13 1 4146 26 10 12 1 4147 27 11 33 1 4148 28 11 32 1 4149 29 11 14 1 4150 30 12 16 1 4151 31 12 15 1 4152 32 13 35 1 4153 33 13 34 1 4154 34 13 17 1 4155 35 14 37 1 4156 36 14 36 1 4157 37 14 15 1 4158 38 15 18 1 4159 39 16 40 1 4160 40 16 39 1 4161 41 16 38 1 4162 42 17 42 1 4163 43 17 41 1 4164 44 17 18 1 4165 45 18 44 1 4166 46 18 43 1 4167@<TRIPOS>SUBSTRUCTURE 4168 1 COLZ 1 4169@<TRIPOS>COMMENT 4170COMMENT N-1-,N-11-.N-4-,N-8--BIS(MU-2--METHYLPHOSPHINO)-1,4,8,11-TE 4171@<TRIPOS>MOLECULE 4172COMDIR 4173 23 25 1 0 0 4174SMALL 4175USER_CHARGES 4176@<TRIPOS>ATOM 4177 1 BR1 -6.0409 -6.1219 12.2892 BR 1 UNCH -0.1100 4178 2 BR2 -8.6569 -1.8387 15.5228 BR 1 UNCH -0.2300 4179 3 O1 -9.5091 -2.3850 12.4427 O.2 1 UNCH -0.5700 4180 4 O2 -7.5248 -6.7012 14.9028 O.2 1 UNCH -0.5700 4181 5 C1 -8.9646 -3.2321 13.1503 C.2 1 UNCH 0.4946 4182 6 C2 -7.8898 -4.0407 12.5510 C.2 1 UNCH -0.1356 4183 7 C3 -7.3788 -5.1245 13.1394 C.2 1 UNCH 0.1244 4184 8 C4 -7.8684 -5.6031 14.4632 C.2 1 UNCH 0.4946 4185 9 C5 -8.7664 -4.7135 15.2900 C.3 1 UNCH 0.0610 4186 10 C6 -9.3283 -3.4481 14.6041 C.3 1 UNCH 0.2910 4187 11 C7 -10.8585 -3.5792 14.8192 C.3 1 UNCH 0.1382 4188 12 C8 -11.3516 -4.7339 13.9676 C.2 1 UNCH -0.2882 4189 13 C9 -10.8542 -5.8586 14.5015 C.2 1 UNCH -0.2882 4190 14 C10 -10.0570 -5.4610 15.7248 C.3 1 UNCH 0.1382 4191 15 C11 -10.9266 -4.2851 16.1828 C.3 1 UNCH 0.0000 4192 16 H2 -7.5583 -3.7103 11.5717 H 1 UNCH 0.1500 4193 17 H7 -11.4586 -2.6707 14.7439 H 1 UNCH 0.0000 4194 18 H10 -9.9290 -6.2539 16.4634 H 1 UNCH 0.0000 4195 19 H5 -8.1923 -4.4555 16.1903 H 1 UNCH 0.0000 4196 20 H8 -11.9548 -4.6467 13.0746 H 1 UNCH 0.1500 4197 21 H9 -10.9812 -6.8667 14.1318 H 1 UNCH 0.1500 4198 22 H11 -11.9444 -4.5796 16.4714 H 1 UNCH 0.0000 4199 23 H11_ -10.4845 -3.7144 17.0059 H 1 UNCH 0.0000 4200@<TRIPOS>BOND 4201 1 1 7 1 4202 2 2 10 1 4203 3 3 5 2 4204 4 4 8 2 4205 5 5 6 1 4206 6 5 10 1 4207 7 6 7 2 4208 8 6 16 1 4209 9 7 8 1 4210 10 8 9 1 4211 11 9 10 1 4212 12 9 14 1 4213 13 9 19 1 4214 14 10 11 1 4215 15 11 12 1 4216 16 11 15 1 4217 17 11 17 1 4218 18 12 13 2 4219 19 12 20 1 4220 20 13 14 1 4221 21 13 21 1 4222 22 14 15 1 4223 23 14 18 1 4224 24 15 22 1 4225 25 15 23 1 4226@<TRIPOS>SUBSTRUCTURE 4227 1 UNCH 1 4228@<TRIPOS>COMMENT 4229COMMENT 2,5-DIBROMOTRICYCLO(6.2.1.0-2,7-)UNDECA-4,9-DIENE-3,6-DIONE 4230@<TRIPOS>MOLECULE 4231COMKAQ 4232 17 18 1 0 0 4233SMALL 4234USER_CHARGES 4235@<TRIPOS>ATOM 4236 1 C1 -10.3319 -4.6906 13.6369 C.2 1 UNCH 0.6670 4237 2 O1 -11.3782 -5.1670 14.0503 O.2 1 UNCH -0.5700 4238 3 O2 -10.2486 -3.4430 13.0837 O.3 1 UNCH -0.4300 4239 4 C2 -8.9346 -3.2196 12.5427 C.3 1 UNCH 0.2800 4240 5 C3 -7.9734 -4.2387 13.1302 C.3 1 UNCH 0.0000 4241 6 C4 -7.5239 -4.0323 14.5960 C.3 1 UNCH 0.0000 4242 7 C5 -8.0954 -5.4316 14.9192 C.3 1 UNCH 0.1810 4243 8 C6 -8.9317 -5.3308 13.6268 C.3 1 UNCH 0.0530 4244 9 C7 -8.8105 -5.5422 16.1697 C.1 1 UNCH 0.3761 4245 10 N1 -9.3517 -5.6261 17.1916 N.1 1 UNCH -0.5571 4246 11 H1 -9.0035 -3.3229 11.4545 H 1 UNCH 0.0000 4247 12 H2 -8.6267 -2.1947 12.7716 H 1 UNCH 0.0000 4248 13 H3 -7.1775 -4.5826 12.4619 H 1 UNCH 0.0000 4249 14 H4 -6.4432 -3.9321 14.7367 H 1 UNCH 0.0000 4250 15 H5 -8.0185 -3.1973 15.1074 H 1 UNCH 0.0000 4251 16 H6 -7.3232 -6.2091 14.8292 H 1 UNCH 0.0000 4252 17 H7 -8.9171 -6.2461 13.0229 H 1 UNCH 0.0000 4253@<TRIPOS>BOND 4254 1 1 2 2 4255 2 1 3 1 4256 3 1 8 1 4257 4 3 4 1 4258 5 4 5 1 4259 6 4 11 1 4260 7 4 12 1 4261 8 5 6 1 4262 9 5 8 1 4263 10 5 13 1 4264 11 6 7 1 4265 12 6 14 1 4266 13 6 15 1 4267 14 7 8 1 4268 15 7 9 1 4269 16 7 16 1 4270 17 8 17 1 4271 18 9 10 3 4272@<TRIPOS>SUBSTRUCTURE 4273 1 UNCH 1 4274@<TRIPOS>COMMENT 4275COMMENT (1SR,5SR,6SR)-4-OXO-3-OXABICYCLO(3.2.0)HEPTANE-6-CARBONITRI 4276@<TRIPOS>MOLECULE 4277COMWOQ 4278 18 19 1 0 0 4279SMALL 4280USER_CHARGES 4281@<TRIPOS>ATOM 4282 1 N1 -10.0346 -5.7925 13.8515 N.3 1 COMW 0.0332 4283 2 C2 -10.8888 -5.1048 14.6725 C.2 1 COMW -0.3016 4284 3 C3 -10.2710 -3.9263 15.0508 C.2 1 COMW -0.0860 4285 4 C4 -7.9037 -3.0036 14.4163 C.2 1 COMW -0.1500 4286 5 C5 -6.7548 -3.3024 13.6752 C.2 1 COMW -0.1500 4287 6 C6 -6.6691 -4.4857 12.9465 C.2 1 COMW -0.1500 4288 7 C7 -7.7242 -5.4025 12.9360 C.2 1 COMW -0.1500 4289 8 C8 -8.8661 -5.0877 13.6829 C.2 1 COMW -0.1516 4290 9 C9 -8.9844 -3.9105 14.4242 C.2 1 COMW 0.0000 4291 10 C10 -10.8629 -2.9281 15.9224 C.2 1 COMW 0.5960 4292 11 O11 -10.3120 -1.8834 16.2562 O.2 1 COMW -0.5700 4293 12 H12 -10.2263 -6.6893 13.4259 H 1 COMW 0.2700 4294 13 H13 -11.8607 -5.5138 14.9155 H 1 COMW 0.1500 4295 14 H14 -7.9614 -2.0770 14.9823 H 1 COMW 0.1500 4296 15 H15 -5.9239 -2.6013 13.6713 H 1 COMW 0.1500 4297 16 H16 -5.7678 -4.7001 12.3767 H 1 COMW 0.1500 4298 17 H17 -7.6526 -6.3233 12.3665 H 1 COMW 0.1500 4299 18 H18 -11.8772 -3.1647 16.2863 H 1 COMW 0.0600 4300@<TRIPOS>BOND 4301 1 1 12 1 4302 2 1 8 1 4303 3 1 2 1 4304 4 2 13 1 4305 5 2 3 2 4306 6 3 10 1 4307 7 3 9 1 4308 8 4 14 1 4309 9 4 9 1 4310 10 4 5 2 4311 11 5 15 1 4312 12 5 6 1 4313 13 6 16 1 4314 14 6 7 2 4315 15 7 17 1 4316 16 7 8 1 4317 17 8 9 2 4318 18 10 18 1 4319 19 10 11 2 4320@<TRIPOS>SUBSTRUCTURE 4321 1 COMW 1 4322@<TRIPOS>COMMENT 4323COMMENT 1H-INDOLE-3-CARBOXALDEHYDE 4324@<TRIPOS>MOLECULE 4325COMWUW 4326 27 28 1 0 0 4327SMALL 4328USER_CHARGES 4329@<TRIPOS>ATOM 4330 1 N1 -7.8331 -2.3825 13.3404 N.3 1 COMW 0.0332 4331 2 N11 -9.0178 -5.0036 16.8355 N.3 1 COMW -0.8100 4332 3 C2 -8.2891 -2.3282 14.6296 C.2 1 COMW -0.3016 4333 4 C3 -8.9785 -3.4975 14.8993 C.2 1 COMW -0.1810 4334 5 C4 -9.4391 -5.5512 13.3413 C.2 1 COMW -0.1500 4335 6 C5 -9.2163 -6.0436 12.0504 C.2 1 COMW -0.1500 4336 7 C6 -8.5004 -5.2945 11.1200 C.2 1 COMW -0.1500 4337 8 C7 -7.9852 -4.0375 11.4507 C.2 1 COMW -0.1500 4338 9 C8 -8.2175 -3.5613 12.7469 C.2 1 COMW -0.1516 4339 10 C9 -8.9338 -4.2847 13.7008 C.2 1 COMW 0.0000 4340 11 C10 -9.6640 -3.8507 16.1856 C.3 1 COMW 0.4510 4341 12 C12 -9.8527 -5.4842 17.9367 C.3 1 COMW 0.2700 4342 13 C13 -7.6825 -4.6676 17.3346 C.3 1 COMW 0.2700 4343 14 H14 -7.2948 -1.6616 12.8812 H 1 COMW 0.2700 4344 15 H15 -8.0861 -1.4652 15.2491 H 1 COMW 0.1500 4345 16 H16 -9.9881 -6.1444 14.0669 H 1 COMW 0.1500 4346 17 H17 -9.6034 -7.0216 11.7768 H 1 COMW 0.1500 4347 18 H18 -8.3359 -5.6941 10.1221 H 1 COMW 0.1500 4348 19 H19 -7.4249 -3.4582 10.7246 H 1 COMW 0.1500 4349 20 H20 -10.7060 -4.0962 15.9402 H 1 COMW 0.0000 4350 21 H21 -9.6936 -2.9827 16.8574 H 1 COMW 0.0000 4351 22 H22 -7.0031 -4.4026 16.5180 H 1 COMW 0.0000 4352 23 H23 -7.2312 -5.5343 17.8316 H 1 COMW 0.0000 4353 24 H24 -7.7052 -3.8381 18.0508 H 1 COMW 0.0000 4354 25 H25 -9.4043 -6.3684 18.4036 H 1 COMW 0.0000 4355 26 H26 -10.8371 -5.7940 17.5682 H 1 COMW 0.0000 4356 27 H27 -9.9977 -4.7214 18.7104 H 1 COMW 0.0000 4357@<TRIPOS>BOND 4358 1 1 14 1 4359 2 1 9 1 4360 3 1 3 1 4361 4 2 13 1 4362 5 2 12 1 4363 6 2 11 1 4364 7 3 15 1 4365 8 3 4 2 4366 9 4 11 1 4367 10 4 10 1 4368 11 5 16 1 4369 12 5 10 1 4370 13 5 6 2 4371 14 6 17 1 4372 15 6 7 1 4373 16 7 18 1 4374 17 7 8 2 4375 18 8 19 1 4376 19 8 9 1 4377 20 9 10 2 4378 21 11 21 1 4379 22 11 20 1 4380 23 12 27 1 4381 24 12 26 1 4382 25 12 25 1 4383 26 13 24 1 4384 27 13 23 1 4385 28 13 22 1 4386@<TRIPOS>SUBSTRUCTURE 4387 1 COMW 1 4388@<TRIPOS>COMMENT 4389COMMENT N,N-DIMETHYL-1H-INDOLE-3-METHANAMINE GRAMINE 4390@<TRIPOS>MOLECULE 4391CONBAI 4392 36 38 1 0 0 4393SMALL 4394USER_CHARGES 4395@<TRIPOS>ATOM 4396 1 N1 -9.1263 -5.5427 13.4816 N.3 1 UNCH -0.5851 4397 2 C1 -9.3048 -5.1890 12.0779 C.3 1 UNCH 0.3001 4398 3 C2 -10.2758 -5.8984 14.1778 C.2 1 UNCH 0.6900 4399 4 O2 -11.3852 -5.7905 13.6544 O.2 1 UNCH -0.5700 4400 5 N3 -10.1074 -6.3797 15.4740 N.3 1 UNCH -0.4201 4401 6 C3 -11.3093 -6.7935 16.1817 C.3 1 UNCH 0.3001 4402 7 C4 -8.8949 -6.5978 16.1477 C.2 1 UNCH 0.5770 4403 8 O4 -8.8596 -7.2199 17.2185 O.2 1 UNCH -0.5700 4404 9 C5 -7.6225 -6.0469 15.4698 C.3 1 UNCH 0.3510 4405 10 F5 -6.5841 -6.8843 15.7509 F 1 UNCH -0.2980 4406 11 C6 -7.7441 -5.7516 13.9642 C.3 1 UNCH 0.2250 4407 12 N1_ -7.2131 -3.2582 13.4985 N.3 1 UNCH -0.5851 4408 13 C1_ -6.4012 -2.9135 12.3393 C.3 1 UNCH 0.3001 4409 14 C2_ -8.1407 -2.3229 13.9354 C.2 1 UNCH 0.6900 4410 15 O2_ -8.3195 -1.2705 13.3219 O.2 1 UNCH -0.5700 4411 16 N3_ -8.8486 -2.6362 15.0931 N.3 1 UNCH -0.4201 4412 17 C3_ -9.9281 -1.7340 15.4597 C.3 1 UNCH 0.3001 4413 18 C4_ -8.5031 -3.6119 16.0378 C.2 1 UNCH 0.5770 4414 19 O4_ -9.1339 -3.7327 17.0970 O.2 1 UNCH -0.5700 4415 20 C5_ -7.3052 -4.5290 15.6877 C.3 1 UNCH 0.3510 4416 21 F5_ -6.3029 -4.2661 16.5680 F 1 UNCH -0.2980 4417 22 C6_ -6.8693 -4.4961 14.2193 C.3 1 UNCH 0.2250 4418 23 H11 -9.8925 -4.2683 12.0151 H 1 UNCH 0.0000 4419 24 H12 -9.8445 -5.9929 11.5672 H 1 UNCH 0.0000 4420 25 H13 -8.3388 -5.0445 11.5883 H 1 UNCH 0.0000 4421 26 H31 -11.4450 -7.8686 16.0266 H 1 UNCH 0.0000 4422 27 H32 -12.1967 -6.2672 15.8188 H 1 UNCH 0.0000 4423 28 H33 -11.2119 -6.6005 17.2548 H 1 UNCH 0.0000 4424 29 H6 -7.2418 -6.5033 13.3422 H 1 UNCH 0.0000 4425 30 H14 -5.5965 -2.2480 12.6647 H 1 UNCH 0.0000 4426 31 H15 -7.0071 -2.4036 11.5845 H 1 UNCH 0.0000 4427 32 H16 -5.9773 -3.8199 11.8978 H 1 UNCH 0.0000 4428 33 H34 -10.3728 -1.2652 14.5769 H 1 UNCH 0.0000 4429 34 H35 -9.5204 -0.9551 16.1119 H 1 UNCH 0.0000 4430 35 H36 -10.7155 -2.2705 15.9979 H 1 UNCH 0.0000 4431 36 H6_ -5.7955 -4.7142 14.1218 H 1 UNCH 0.0000 4432@<TRIPOS>BOND 4433 1 1 2 1 4434 2 1 3 am 4435 3 1 11 1 4436 4 2 23 1 4437 5 2 24 1 4438 6 2 25 1 4439 7 3 4 2 4440 8 3 5 am 4441 9 5 6 1 4442 10 5 7 am 4443 11 6 26 1 4444 12 6 27 1 4445 13 6 28 1 4446 14 7 8 2 4447 15 7 9 1 4448 16 9 10 1 4449 17 9 11 1 4450 18 9 20 1 4451 19 11 22 1 4452 20 11 29 1 4453 21 12 13 1 4454 22 12 14 am 4455 23 12 22 1 4456 24 13 30 1 4457 25 13 31 1 4458 26 13 32 1 4459 27 14 15 2 4460 28 14 16 am 4461 29 16 17 1 4462 30 16 18 am 4463 31 17 33 1 4464 32 17 34 1 4465 33 17 35 1 4466 34 18 19 2 4467 35 18 20 1 4468 36 20 21 1 4469 37 20 22 1 4470 38 22 36 1 4471@<TRIPOS>SUBSTRUCTURE 4472 1 UNCH 1 4473@<TRIPOS>COMMENT 4474COMMENT 4A,4B-DIFLUORO-4A,4B,8A,8B-TETRAHYDRO-1,3,6,8-TETRAMETHYLCY 4475@<TRIPOS>MOLECULE 4476CONFAM 4477 10 9 1 0 0 4478SMALL 4479USER_CHARGES 4480@<TRIPOS>ATOM 4481 1 S1 -7.6283 -2.7626 15.5257 S.2 1 CONF -0.3800 4482 2 C1 -8.3319 -4.1387 14.9376 C.2 1 CONF 0.5900 4483 3 C2 -9.6475 -3.0339 13.2093 C.3 1 CONF 0.2800 4484 4 O1 -9.2148 -4.2103 13.9168 O.3 1 CONF -0.4300 4485 5 N1 -8.0779 -5.3666 15.4448 N.3 1 CONF -0.8000 4486 6 H1 -8.8001 -2.5485 12.7164 H 1 CONF 0.0000 4487 7 H2 -10.1676 -2.3487 13.8851 H 1 CONF 0.0000 4488 8 H3 -10.3535 -3.3544 12.4379 H 1 CONF 0.0000 4489 9 H4 -8.5331 -6.1775 15.0507 H 1 CONF 0.3700 4490 10 H5 -7.4349 -5.4778 16.2162 H 1 CONF 0.3700 4491@<TRIPOS>BOND 4492 1 1 2 2 4493 2 2 5 1 4494 3 2 4 1 4495 4 3 8 1 4496 5 3 7 1 4497 6 3 6 1 4498 7 3 4 1 4499 8 5 10 1 4500 9 5 9 1 4501@<TRIPOS>SUBSTRUCTURE 4502 1 CONF 1 4503@<TRIPOS>COMMENT 4504COMMENT O-METHYL-THIOCARBAMATE (AT -150 DEG.C) 4505@<TRIPOS>MOLECULE 4506CONLIA 4507 27 27 1 0 0 4508SMALL 4509USER_CHARGES 4510@<TRIPOS>ATOM 4511 1 N1 -9.6643 -3.7868 15.2998 N.3 1 CONL -1.0120 4512 2 N2 -8.4570 -4.9679 13.5524 N.3 1 CONL -1.0120 4513 3 C1 -10.6370 -4.7005 14.5537 C.3 1 CONL 0.5030 4514 4 C2 -9.7394 -5.7376 13.8943 C.3 1 CONL 0.5030 4515 5 C3 -8.4039 -3.7782 14.4792 C.3 1 CONL 1.0060 4516 6 C5 -9.3905 -4.3145 16.7097 C.3 1 CONL 0.5030 4517 7 C6 -10.2427 -2.3800 15.4333 C.3 1 CONL 0.5030 4518 8 C7 -8.4896 -4.5028 12.0933 C.3 1 CONL 0.5030 4519 9 C8 -7.2305 -5.8587 13.7304 C.3 1 CONL 0.5030 4520 10 H1 -11.1507 -4.0971 13.7970 H 1 CONL 0.0000 4521 11 H2 -11.3645 -5.1217 15.2537 H 1 CONL 0.0000 4522 12 H3 -9.4782 -6.5322 14.6016 H 1 CONL 0.0000 4523 13 H4 -10.1655 -6.1773 12.9875 H 1 CONL 0.0000 4524 14 H5 -8.3611 -2.8584 13.8848 H 1 CONL 0.0000 4525 15 H6 -7.5292 -3.8416 15.1366 H 1 CONL 0.0000 4526 16 H9 -10.3377 -4.3431 17.2563 H 1 CONL 0.0000 4527 17 H10 -8.6852 -3.6371 17.2003 H 1 CONL 0.0000 4528 18 H11 -8.9638 -5.3181 16.6317 H 1 CONL 0.0000 4529 19 H12 -9.5073 -1.7538 15.9469 H 1 CONL 0.0000 4530 20 H13 -11.1704 -2.4448 16.0092 H 1 CONL 0.0000 4531 21 H14 -10.4434 -1.9889 14.4313 H 1 CONL 0.0000 4532 22 H15 -9.3764 -3.8785 11.9498 H 1 CONL 0.0000 4533 23 H16 -8.5362 -5.3871 11.4510 H 1 CONL 0.0000 4534 24 H17 -7.5785 -3.9307 11.8940 H 1 CONL 0.0000 4535 25 H18 -7.1852 -6.1807 14.7750 H 1 CONL 0.0000 4536 26 H19 -6.3413 -5.2762 13.4718 H 1 CONL 0.0000 4537 27 H20 -7.3356 -6.7229 13.0682 H 1 CONL 0.0000 4538@<TRIPOS>BOND 4539 1 1 3 1 4540 2 1 5 1 4541 3 1 6 1 4542 4 1 7 1 4543 5 2 4 1 4544 6 2 5 1 4545 7 2 8 1 4546 8 2 9 1 4547 9 3 4 1 4548 10 3 10 1 4549 11 3 11 1 4550 12 4 12 1 4551 13 4 13 1 4552 14 5 14 1 4553 15 5 15 1 4554 16 6 16 1 4555 17 6 17 1 4556 18 6 18 1 4557 19 7 19 1 4558 20 7 20 1 4559 21 7 21 1 4560 22 8 22 1 4561 23 8 23 1 4562 24 8 24 1 4563 25 9 25 1 4564 26 9 26 1 4565 27 9 27 1 4566@<TRIPOS>SUBSTRUCTURE 4567 1 CONL 1 4568@<TRIPOS>COMMENT 4569COMMENT 1,1,3,3-TETRAMETHYLIMIDAZOLIDINIUM DI-IODIDE METHYLENE DICH 4570@<TRIPOS>MOLECULE 4571CORDOC 4572 23 23 1 0 0 4573SMALL 4574USER_CHARGES 4575@<TRIPOS>ATOM 4576 1 S1 -9.5146 -2.8636 12.6363 S.1 1 CORD 1.0896 4577 2 CL1 -7.4354 -0.8477 13.0733 CL 1 CORD -0.2900 4578 3 C1 -9.3762 -2.1504 11.0111 C.3 1 CORD 0.1052 4579 4 C2 -7.9674 -2.5082 13.4631 C.3 1 CORD 0.4562 4580 5 C3 -8.1279 -2.6723 14.9598 C.2 1 CORD 0.4228 4581 6 C4 -8.4391 -4.0170 15.5250 C.2 1 CORD 0.0862 4582 7 C5 -7.9836 -5.2039 14.9405 C.2 1 CORD -0.1500 4583 8 C6 -8.2969 -6.4340 15.5258 C.2 1 CORD -0.1500 4584 9 C7 -9.0523 -6.4835 16.6967 C.2 1 CORD -0.1500 4585 10 C8 -9.4948 -5.3039 17.2910 C.2 1 CORD -0.1500 4586 11 C9 -9.1861 -4.0734 16.7100 C.2 1 CORD -0.1500 4587 12 O1 -9.5731 -4.3011 12.4247 O.2 1 CORD -0.6500 4588 13 O2 -10.6051 -2.1862 13.3115 O.2 1 CORD -0.6500 4589 14 O3 -7.9792 -1.7511 15.7649 O.2 1 CORD -0.5700 4590 15 H11 -9.4206 -1.0628 11.0777 H 1 CORD 0.0000 4591 16 H12 -10.2215 -2.5075 10.4178 H 1 CORD 0.0000 4592 17 H13 -8.4424 -2.4848 10.5552 H 1 CORD 0.0000 4593 18 H21 -7.1970 -3.1765 13.0740 H 1 CORD 0.0000 4594 19 H51 -7.3841 -5.2114 14.0360 H 1 CORD 0.1500 4595 20 H61 -7.9527 -7.3579 15.0664 H 1 CORD 0.1500 4596 21 H71 -9.2958 -7.4429 17.1471 H 1 CORD 0.1500 4597 22 H81 -10.0811 -5.3402 18.2060 H 1 CORD 0.1500 4598 23 H91 -9.5359 -3.1574 17.1840 H 1 CORD 0.1500 4599@<TRIPOS>BOND 4600 1 1 3 1 4601 2 1 4 1 4602 3 1 12 2 4603 4 1 13 2 4604 5 2 4 1 4605 6 3 15 1 4606 7 3 16 1 4607 8 3 17 1 4608 9 4 5 1 4609 10 4 18 1 4610 11 5 6 1 4611 12 5 14 2 4612 13 6 7 2 4613 14 6 11 1 4614 15 7 8 1 4615 16 7 19 1 4616 17 8 9 2 4617 18 8 20 1 4618 19 9 10 1 4619 20 9 21 1 4620 21 10 11 2 4621 22 10 22 1 4622 23 11 23 1 4623@<TRIPOS>SUBSTRUCTURE 4624 1 CORD 1 4625@<TRIPOS>COMMENT 4626COMMENT 2-CHLORO-2-METHYLSULFONYL-1-PHENYLETHANONE 4627@<TRIPOS>MOLECULE 4628CORWUB10 4629 8 7 1 0 0 4630SMALL 4631USER_CHARGES 4632@<TRIPOS>ATOM 4633 1 S13 -9.0005 -2.6310 13.2990 S.2 1 CORW -0.7500 4634 2 S23 -11.0948 -4.1948 14.7416 S.3 1 CORW -0.7500 4635 3 C13 -9.4865 -3.9382 14.2560 C.2 1 CORW 0.7960 4636 4 N13 -8.6773 -4.8833 14.7194 N.3 1 CORW -0.7260 4637 5 C23 -7.3374 -4.9633 14.5084 C.2 1 CORW 0.5700 4638 6 O13 -6.6536 -5.8732 14.9734 O.2 1 CORW -0.5700 4639 7 H13 -9.0556 -5.6277 15.2844 H 1 CORW 0.3700 4640 8 H23 -6.8835 -4.1714 13.8972 H 1 CORW 0.0600 4641@<TRIPOS>BOND 4642 1 1 3 2 4643 2 2 3 1 4644 3 3 4 1 4645 4 4 7 1 4646 5 4 5 am 4647 6 5 8 1 4648 7 5 6 2 4649@<TRIPOS>SUBSTRUCTURE 4650 1 CORW 1 4651@<TRIPOS>COMMENT 4652COMMENT POTASSIUM N-FORMYL-DITHIOCARBAMATE 4653@<TRIPOS>MOLECULE 4654COSFAR 4655 18 19 1 0 0 4656SMALL 4657USER_CHARGES 4658@<TRIPOS>ATOM 4659 1 S1 -7.6779 -6.1310 12.8376 S.3 1 UNCH -0.2425 4660 2 O1 -5.4159 -4.9290 13.4900 O.2 1 UNCH -0.5700 4661 3 N1 -7.4076 -4.0009 14.2955 N.3 1 UNCH -0.4771 4662 4 C1 -10.4469 -5.7531 13.3236 C.2 1 UNCH -0.1500 4663 5 C2 -11.4490 -4.9945 13.9315 C.2 1 UNCH -0.1500 4664 6 C3 -11.1211 -3.8623 14.6916 C.2 1 UNCH -0.1500 4665 7 C4 -9.7873 -3.4740 14.8537 C.2 1 UNCH -0.1500 4666 8 C5 -8.7964 -4.2336 14.2460 C.2 1 UNCH 0.1170 4667 9 C6 -9.1290 -5.3589 13.4911 C.2 1 UNCH 0.1015 4668 10 C7 -6.6322 -4.9156 13.5975 C.2 1 UNCH 0.7710 4669 11 C8 -6.8285 -2.8953 15.0168 C.3 1 UNCH 0.3001 4670 12 H1 -10.6976 -6.6299 12.7348 H 1 UNCH 0.1500 4671 13 H2 -12.4915 -5.2833 13.8151 H 1 UNCH 0.1500 4672 14 H3 -11.9135 -3.2813 15.1592 H 1 UNCH 0.1500 4673 15 H4 -9.5529 -2.5956 15.4449 H 1 UNCH 0.1500 4674 16 H11 -7.2100 -1.9551 14.6074 H 1 UNCH 0.0000 4675 17 H22 -7.0914 -2.9753 16.0759 H 1 UNCH 0.0000 4676 18 H33 -5.7384 -2.8978 14.9271 H 1 UNCH 0.0000 4677@<TRIPOS>BOND 4678 1 1 9 1 4679 2 1 10 1 4680 3 2 10 2 4681 4 3 8 1 4682 5 3 10 am 4683 6 3 11 1 4684 7 4 5 2 4685 8 4 9 1 4686 9 4 12 1 4687 10 5 6 1 4688 11 5 13 1 4689 12 6 7 2 4690 13 6 14 1 4691 14 7 8 1 4692 15 7 15 1 4693 16 8 9 2 4694 17 11 16 1 4695 18 11 17 1 4696 19 11 18 1 4697@<TRIPOS>SUBSTRUCTURE 4698 1 UNCH 1 4699@<TRIPOS>COMMENT 4700COMMENT 3-METHYL-2(3H)-BENZOTHIAZOLONE 4701@<TRIPOS>MOLECULE 4702COSSEI 4703 16 15 1 0 0 4704SMALL 4705USER_CHARGES 4706@<TRIPOS>ATOM 4707 1 S1 -11.3118 -6.0396 15.8364 S.2 1 CHGB -0.7500 4708 2 S2 -10.9511 -4.0620 18.0481 S.3 1 CHGB -0.7500 4709 3 C1 -10.7381 -4.5712 16.4406 C.2 1 CHGB 0.7960 4710 4 N1 -10.0893 -3.6614 15.7160 N.3 1 CHGB -0.9661 4711 5 C2 -9.5491 -3.8465 14.3757 C.3 1 CHGB 0.3001 4712 6 H1 -9.7532 -2.8390 16.1970 H 1 CHGB 0.3700 4713 7 H21 -9.3899 -2.8359 13.9837 H 1 CHGB 0.0000 4714 8 H22 -10.3028 -4.3000 13.7226 H 1 CHGB 0.0000 4715 9 C2A -8.2189 -4.6209 14.3343 C.3 1 CHGB 0.3001 4716 10 N1A -7.6787 -4.8060 12.9940 N.3 1 CHGB -0.9661 4717 11 H21A -8.3781 -5.6315 14.7263 H 1 CHGB 0.0000 4718 12 H22A -7.4652 -4.1674 14.9874 H 1 CHGB 0.0000 4719 13 C1A -7.0299 -3.8962 12.2694 C.2 1 CHGB 0.7960 4720 14 H1A -8.0148 -5.6284 12.5130 H 1 CHGB 0.3700 4721 15 S1A -6.4562 -2.4278 12.8736 S.2 1 CHGB -0.7500 4722 16 S2A -6.8169 -4.4054 10.6619 S.3 1 CHGB -0.7500 4723@<TRIPOS>BOND 4724 1 1 3 2 4725 2 2 3 1 4726 3 3 4 1 4727 4 4 6 1 4728 5 4 5 1 4729 6 5 9 1 4730 7 5 8 1 4731 8 5 7 1 4732 9 9 12 1 4733 10 9 11 1 4734 11 9 10 1 4735 12 10 14 1 4736 13 10 13 1 4737 14 13 16 1 4738 15 13 15 2 4739@<TRIPOS>SUBSTRUCTURE 4740 1 CHGB 1 4741@<TRIPOS>COMMENT 4742COMMENT DISODIUM ETHYLENE-BIS(DITHIOCARBAMATE) HEXAHYDRATE 4743@<TRIPOS>MOLECULE 4744COSWIQ 4745 24 24 1 0 0 4746SMALL 4747USER_CHARGES 4748@<TRIPOS>ATOM 4749 1 N1 -8.6891 -4.1628 14.9279 N.2 1 COSW -0.6210 4750 2 C2 -9.9662 -4.1709 15.0839 C.2 1 COSW 0.5856 4751 3 C3 -10.9406 -3.0855 15.3261 C.2 1 COSW -0.1356 4752 4 C4 -11.1339 -2.0929 14.4443 C.2 1 COSW -0.1500 4753 5 C5 -10.4168 -1.9016 13.1918 C.2 1 COSW 0.0650 4754 6 C6 -9.0742 -1.8324 13.0979 C.2 1 COSW -0.1500 4755 7 C7 -8.1411 -1.9307 14.2033 C.2 1 COSW -0.1500 4756 8 C8 -8.0093 -2.9766 15.0417 C.2 1 COSW 0.1710 4757 9 O9 -10.6950 -5.3205 15.0468 O.3 1 COSW -0.4300 4758 10 C10 -9.9599 -6.5219 14.7902 C.3 1 COSW 0.2800 4759 11 C11 -11.2080 -1.6888 12.0180 C.1 1 COSW 0.4921 4760 12 N12 -11.8494 -1.5003 11.0692 N.1 1 COSW -0.5571 4761 13 C13 -7.0049 -2.9352 16.0988 C.2 1 COSW -0.1500 4762 14 C14 -6.7505 -3.9115 16.9821 C.2 1 COSW -0.3000 4763 15 H3 -11.5509 -3.1827 16.2158 H 1 COSW 0.1500 4764 16 H4 -11.9236 -1.3709 14.6475 H 1 COSW 0.1500 4765 17 H6 -8.6079 -1.6238 12.1351 H 1 COSW 0.1500 4766 18 H7 -7.4891 -1.0662 14.3119 H 1 COSW 0.1500 4767 19 H101 -10.6702 -7.3531 14.7731 H 1 COSW 0.0000 4768 20 H102 -9.2339 -6.7045 15.5885 H 1 COSW 0.0000 4769 21 H103 -9.4667 -6.4695 13.8146 H 1 COSW 0.0000 4770 22 H13 -6.4128 -2.0251 16.1717 H 1 COSW 0.1500 4771 23 H1 -7.2938 -4.8512 16.9705 H 1 COSW 0.1500 4772 24 H2 -5.9793 -3.7905 17.7352 H 1 COSW 0.1500 4773@<TRIPOS>BOND 4774 1 1 8 1 4775 2 1 2 2 4776 3 2 9 1 4777 4 2 3 1 4778 5 3 15 1 4779 6 3 4 2 4780 7 4 16 1 4781 8 4 5 1 4782 9 5 11 1 4783 10 5 6 2 4784 11 6 17 1 4785 12 6 7 1 4786 13 7 18 1 4787 14 7 8 2 4788 15 8 13 1 4789 16 9 10 1 4790 17 10 21 1 4791 18 10 20 1 4792 19 10 19 1 4793 20 11 12 3 4794 21 13 22 1 4795 22 13 14 2 4796 23 14 24 1 4797 24 14 23 1 4798@<TRIPOS>SUBSTRUCTURE 4799 1 COSW 1 4800@<TRIPOS>COMMENT 4801COMMENT 5-CYANO-2-METHOXY-8-VINYL-PERHYDROAZOCINE 4802@<TRIPOS>MOLECULE 4803COTMON 4804 20 20 1 0 0 4805SMALL 4806USER_CHARGES 4807@<TRIPOS>ATOM 4808 1 N1 -7.2413 -4.9357 17.6085 N.3 1 UNCH -0.7290 4809 2 N2 -7.4607 -3.5685 17.3342 N.3 1 UNCH -0.4210 4810 3 C3 -8.0826 -3.1469 16.1608 C.2 1 UNCH 0.5000 4811 4 N4 -8.4273 -4.2111 15.3613 N.3 1 UNCH -0.5470 4812 5 C5 -9.0550 -4.3498 14.1119 C.2 1 UNCH 0.1170 4813 6 C6 -9.2160 -5.6641 13.6447 C.2 1 UNCH -0.1500 4814 7 C7 -9.8271 -5.9247 12.4140 C.2 1 UNCH -0.1500 4815 8 C8 -10.2844 -4.8672 11.6368 C.2 1 UNCH 0.1770 4816 9 C9 -10.1336 -3.5585 12.0834 C.2 1 UNCH -0.1500 4817 10 C10 -9.5205 -3.3021 13.3176 C.2 1 UNCH -0.1500 4818 11 CL1 -11.0371 -5.1775 10.1223 CL 1 UNCH -0.1770 4819 12 S1 -8.2848 -1.5088 15.9515 S.2 1 UNCH -0.3800 4820 13 H11 -7.6912 -5.1558 18.5023 H 1 UNCH 0.3600 4821 14 H21 -6.2373 -5.0708 17.7624 H 1 UNCH 0.3600 4822 15 H2 -7.1711 -2.8395 17.9870 H 1 UNCH 0.3700 4823 16 H4 -8.1397 -5.0688 15.8279 H 1 UNCH 0.3700 4824 17 H6 -8.8656 -6.5068 14.2364 H 1 UNCH 0.1500 4825 18 H7 -9.9404 -6.9501 12.0736 H 1 UNCH 0.1500 4826 19 H9 -10.4888 -2.7263 11.4810 H 1 UNCH 0.1500 4827 20 H10 -9.4302 -2.2656 13.6141 H 1 UNCH 0.1500 4828@<TRIPOS>BOND 4829 1 1 2 1 4830 2 1 13 1 4831 3 1 14 1 4832 4 2 3 1 4833 5 2 15 1 4834 6 3 4 1 4835 7 3 12 2 4836 8 4 5 1 4837 9 4 16 1 4838 10 5 6 2 4839 11 5 10 1 4840 12 6 7 1 4841 13 6 17 1 4842 14 7 8 2 4843 15 7 18 1 4844 16 8 9 1 4845 17 8 11 1 4846 18 9 10 2 4847 19 9 19 1 4848 20 10 20 1 4849@<TRIPOS>SUBSTRUCTURE 4850 1 UNCH 1 4851@<TRIPOS>COMMENT 4852COMMENT 4-(4-CHLOROPHENYL)-THIOSEMICARBAZIDE (ANTIBACTERIAL ACTIVIT 4853@<TRIPOS>MOLECULE 4854COTPEG 4855 15 14 1 0 0 4856SMALL 4857USER_CHARGES 4858@<TRIPOS>ATOM 4859 1 O1 -0.1160 0.6908 9.6405 O.2 1 CHGB -0.9000 4860 2 O2 0.9445 2.4104 10.6840 O.3 1 CHGB -0.9000 4861 3 O3 -0.9089 -0.1660 12.0973 O.2 1 CHGB -0.5700 4862 4 O4 0.7478 2.7972 15.8180 O.2 1 CHGB -0.5700 4863 5 O5 -0.4010 1.2263 16.8905 O.3 1 CHGB -0.6500 4864 6 C1 0.2368 1.3526 10.6658 C.2 1 CHGB 0.9470 4865 7 C2 -0.2198 0.8543 12.0435 C.2 1 CHGB 0.3620 4866 8 C3 0.2018 1.6443 13.2603 C.3 1 CHGB 0.0610 4867 9 C4 -0.3359 1.0116 14.5367 C.3 1 CHGB 0.0610 4868 10 C5 0.0736 1.7838 15.7560 C.2 1 CHGB 0.6590 4869 11 H5 -0.0624 1.8236 17.5882 H 1 CHGB 0.5000 4870 12 H31 1.2966 1.6803 13.2906 H 1 CHGB 0.0000 4871 13 H32 -0.1761 2.6679 13.1597 H 1 CHGB 0.0000 4872 14 H41 -1.4310 0.9768 14.5055 H 1 CHGB 0.0000 4873 15 H42 0.0434 -0.0120 14.6365 H 1 CHGB 0.0000 4874@<TRIPOS>BOND 4875 1 1 6 2 4876 2 2 6 1 4877 3 3 7 2 4878 4 4 10 2 4879 5 5 10 1 4880 6 5 11 1 4881 7 6 7 1 4882 8 7 8 1 4883 9 8 9 1 4884 10 8 12 1 4885 11 8 13 1 4886 12 9 10 1 4887 13 9 14 1 4888 14 9 15 1 4889@<TRIPOS>SUBSTRUCTURE 4890 1 CHGB 1 4891@<TRIPOS>COMMENT 4892COMMENT SODIUM HYDROGEN ALPHA-KETOGLUTARATE 4893@<TRIPOS>MOLECULE 4894COTRIM 4895 25 26 1 0 0 4896SMALL 4897USER_CHARGES 4898@<TRIPOS>ATOM 4899 1 O11 -8.0525 -4.7451 8.6962 O.3 1 COTR -0.7500 4900 2 O21 -10.6218 -3.5928 14.2765 O.3 1 COTR -0.6330 4901 3 N11 -8.3634 -4.5724 9.9114 N.2 1 COTR 0.5710 4902 4 N21 -9.4321 -3.9831 14.0195 N.2 1 COTR 0.8680 4903 5 N31 -8.5254 -4.2151 14.8847 N.2 1 COTR -0.3860 4904 6 C21 -9.6324 -4.1511 10.2675 C.2 1 COTR -0.0605 4905 7 C31 -9.9895 -3.9565 11.6028 C.2 1 COTR -0.1500 4906 8 C41 -9.0477 -4.1908 12.6112 C.2 1 COTR -0.0280 4907 9 C51 -7.7606 -4.6172 12.2645 C.2 1 COTR -0.1500 4908 10 C61 -7.4398 -4.8011 10.9179 C.2 1 COTR -0.0605 4909 11 C71 -8.8510 -4.0293 16.2372 C.2 1 COTR 0.1790 4910 12 C81 -8.6218 -2.7963 16.8569 C.2 1 COTR -0.1500 4911 13 C91 -8.9071 -2.6222 18.2128 C.2 1 COTR -0.1500 4912 14 C101 -9.4130 -3.6848 18.9600 C.2 1 COTR -0.1500 4913 15 C111 -9.6306 -4.9214 18.3544 C.2 1 COTR -0.1500 4914 16 C121 -9.3449 -5.0940 16.9985 C.2 1 COTR -0.1500 4915 17 H21 -10.2865 -3.9973 9.4226 H 1 COTR 0.1500 4916 18 H31 -10.9986 -3.6243 11.8401 H 1 COTR 0.1500 4917 19 H51 -6.9980 -4.8109 13.0151 H 1 COTR 0.1500 4918 20 H61 -6.4786 -5.1263 10.5487 H 1 COTR 0.1500 4919 21 H81 -8.2247 -1.9641 16.2821 H 1 COTR 0.1500 4920 22 H91 -8.7356 -1.6581 18.6848 H 1 COTR 0.1500 4921 23 H101 -9.6378 -3.5490 20.0152 H 1 COTR 0.1500 4922 24 H111 -10.0236 -5.7508 18.9369 H 1 COTR 0.1500 4923 25 H121 -9.5142 -6.0618 16.5345 H 1 COTR 0.1500 4924@<TRIPOS>BOND 4925 1 1 3 1 4926 2 2 4 1 4927 3 3 10 2 4928 4 3 6 1 4929 5 4 8 1 4930 6 4 5 2 4931 7 5 11 1 4932 8 6 17 1 4933 9 6 7 2 4934 10 7 18 1 4935 11 7 8 1 4936 12 8 9 2 4937 13 9 19 1 4938 14 9 10 1 4939 15 10 20 1 4940 16 11 16 1 4941 17 11 12 2 4942 18 12 21 1 4943 19 12 13 1 4944 20 13 22 1 4945 21 13 14 2 4946 22 14 23 1 4947 23 14 15 1 4948 24 15 24 1 4949 25 15 16 2 4950 26 16 25 1 4951@<TRIPOS>SUBSTRUCTURE 4952 1 COTR 1 4953@<TRIPOS>COMMENT 4954COMMENT 4-(PHENYL-BETA-AZOXY)-PYRIDINE-N-OXIDE 4955@<TRIPOS>MOLECULE 4956COVHUQ 4957 17 16 1 0 0 4958SMALL 4959USER_CHARGES 4960@<TRIPOS>ATOM 4961 1 C1 -9.9633 -2.6554 19.0299 C.3 1 UNCH 0.2300 4962 2 C3 -8.9967 -3.9952 16.8763 C.2 1 UNCH 0.8520 4963 3 O3 -10.0207 -4.6417 17.0475 O.2 1 UNCH -0.5700 4964 4 S2 -8.5521 -2.6403 17.9049 S.3 1 UNCH -0.3710 4965 5 S4 -7.8253 -4.3196 15.6047 S.3 1 UNCH -0.1410 4966 6 S5 -8.8523 -5.5898 14.3586 S.3 1 UNCH 0.0000 4967 7 H11 -9.8489 -1.8504 19.7608 H 1 UNCH 0.0000 4968 8 H12 -10.8954 -2.4934 18.4817 H 1 UNCH 0.0000 4969 9 H13 -10.0169 -3.6053 19.5689 H 1 UNCH 0.0000 4970 10 S4B -9.9155 -4.3612 13.1013 S.3 1 UNCH -0.1410 4971 11 C3B -8.7539 -4.0146 11.8266 C.2 1 UNCH 0.8520 4972 12 O3B -7.7115 -4.6328 11.6611 O.2 1 UNCH -0.5700 4973 13 S2B -9.2374 -2.6826 10.7858 S.3 1 UNCH -0.3710 4974 14 C1B -7.8262 -2.6670 9.6608 C.3 1 UNCH 0.2300 4975 15 H11B -7.9638 -1.8723 8.9226 H 1 UNCH 0.0000 4976 16 H12B -6.8992 -2.4730 10.2074 H 1 UNCH 0.0000 4977 17 H13B -7.7450 -3.6198 9.1304 H 1 UNCH 0.0000 4978@<TRIPOS>BOND 4979 1 1 4 1 4980 2 1 7 1 4981 3 1 8 1 4982 4 1 9 1 4983 5 2 3 2 4984 6 2 4 1 4985 7 2 5 1 4986 8 5 6 1 4987 9 6 10 1 4988 10 10 11 1 4989 11 11 12 2 4990 12 11 13 1 4991 13 13 14 1 4992 14 14 15 1 4993 15 14 16 1 4994 16 14 17 1 4995@<TRIPOS>SUBSTRUCTURE 4996 1 UNCH 1 4997@<TRIPOS>COMMENT 4998COMMENT BIS((METHYLTHIO)-CARBONYL)-TRISULFANE (AT -10 DEG.C) 4999@<TRIPOS>MOLECULE 5000COVMAB 5001 32 31 1 0 0 5002SMALL 5003USER_CHARGES 5004@<TRIPOS>ATOM 5005 1 N2 -8.1665 -3.0748 13.2311 N.2 1 UNCH -0.6960 5006 2 C1 -8.2264 -4.0658 14.0432 C.2 1 UNCH 0.3900 5007 3 C3 -6.8605 -2.7562 12.6239 C.3 1 UNCH 0.2460 5008 4 C4 -6.3575 -3.9247 11.7674 C.3 1 UNCH 0.0000 5009 5 C5 -5.8375 -2.3724 13.7001 C.3 1 UNCH 0.0000 5010 6 C6 -7.1022 -1.5414 11.7132 C.3 1 UNCH 0.0000 5011 7 H11 -7.3865 -4.7151 14.3388 H 1 UNCH 0.0600 5012 8 H41 -6.1242 -4.8052 12.3754 H 1 UNCH 0.0000 5013 9 H42 -5.4454 -3.6516 11.2250 H 1 UNCH 0.0000 5014 10 H43 -7.1110 -4.2265 11.0310 H 1 UNCH 0.0000 5015 11 H51 -6.2208 -1.5691 14.3396 H 1 UNCH 0.0000 5016 12 H52 -5.5928 -3.2188 14.3505 H 1 UNCH 0.0000 5017 13 H53 -4.9010 -2.0267 13.2481 H 1 UNCH 0.0000 5018 14 H61 -6.1799 -1.2269 11.2125 H 1 UNCH 0.0000 5019 15 H62 -7.4831 -0.6881 12.2865 H 1 UNCH 0.0000 5020 16 H63 -7.8454 -1.7694 10.9402 H 1 UNCH 0.0000 5021 17 C1B -9.5416 -4.4016 14.6668 C.2 1 UNCH 0.3900 5022 18 N2B -9.6015 -5.3926 15.4788 N.2 1 UNCH -0.6960 5023 19 H11B -10.3815 -3.7522 14.3712 H 1 UNCH 0.0600 5024 20 C3B -10.9075 -5.7112 16.0861 C.3 1 UNCH 0.2460 5025 21 C4B -11.4105 -4.5427 16.9426 C.3 1 UNCH 0.0000 5026 22 C5B -11.9305 -6.0950 15.0099 C.3 1 UNCH 0.0000 5027 23 C6B -10.6658 -6.9260 16.9967 C.3 1 UNCH 0.0000 5028 24 H41B -11.6438 -3.6622 16.3346 H 1 UNCH 0.0000 5029 25 H42B -12.3226 -4.8158 17.4850 H 1 UNCH 0.0000 5030 26 H43B -10.6570 -4.2409 17.6790 H 1 UNCH 0.0000 5031 27 H51B -11.5472 -6.8983 14.3704 H 1 UNCH 0.0000 5032 28 H52B -12.1752 -5.2486 14.3595 H 1 UNCH 0.0000 5033 29 H53B -12.8670 -6.4407 15.4618 H 1 UNCH 0.0000 5034 30 H61B -11.5881 -7.2405 17.4975 H 1 UNCH 0.0000 5035 31 H62B -10.2849 -7.7793 16.4235 H 1 UNCH 0.0000 5036 32 H63B -9.9226 -6.6980 17.7698 H 1 UNCH 0.0000 5037@<TRIPOS>BOND 5038 1 1 2 2 5039 2 1 3 1 5040 3 2 7 1 5041 4 2 17 1 5042 5 3 4 1 5043 6 3 5 1 5044 7 3 6 1 5045 8 4 8 1 5046 9 4 9 1 5047 10 4 10 1 5048 11 5 11 1 5049 12 5 12 1 5050 13 5 13 1 5051 14 6 14 1 5052 15 6 15 1 5053 16 6 16 1 5054 17 17 18 2 5055 18 17 19 1 5056 19 18 20 1 5057 20 20 21 1 5058 21 20 22 1 5059 22 20 23 1 5060 23 21 24 1 5061 24 21 25 1 5062 25 21 26 1 5063 26 22 27 1 5064 27 22 28 1 5065 28 22 29 1 5066 29 23 30 1 5067 30 23 31 1 5068 31 23 32 1 5069@<TRIPOS>SUBSTRUCTURE 5070 1 UNCH 1 5071@<TRIPOS>COMMENT 5072COMMENT N,N'-DI-T-BUTYLETHANE-DI-IMINE (AT 98 DEG.K) 5073@<TRIPOS>MOLECULE 5074COVXIU 5075 33 34 1 0 0 5076SMALL 5077USER_CHARGES 5078@<TRIPOS>ATOM 5079 1 C1 -10.8158 -4.0415 17.6460 C.2 1 COVX 0.1000 5080 2 C2 -9.7901 -3.1938 17.2145 C.2 1 COVX -0.1500 5081 3 C3 -9.7495 -2.7343 15.8954 C.2 1 COVX -0.1500 5082 4 C4 -10.7149 -3.1701 14.9869 C.2 1 COVX -0.0090 5083 5 C5 -11.7186 -4.0540 15.3889 C.2 1 COVX -0.1500 5084 6 C6 -11.7478 -4.5049 16.7112 C.2 1 COVX -0.1500 5085 7 N7 -10.7812 -4.5878 18.9345 N.3 1 COVX -0.9000 5086 8 S8 -10.6979 -2.5767 13.3134 S.1 1 COVX 1.4470 5087 9 O9 -12.0766 -2.2783 12.9746 O.2 1 COVX -0.6500 5088 10 O10 -9.6835 -1.5528 13.1755 O.2 1 COVX -0.6500 5089 11 N11 -10.2897 -3.9118 12.4164 N.3 1 COVX -0.7570 5090 12 C12 -8.9437 -4.2448 12.3394 C.2 1 COVX 0.8190 5091 13 N13 -8.5932 -4.7506 11.1537 N.2 1 COVX -0.6200 5092 14 C14 -7.3356 -5.2277 11.0668 C.2 1 COVX 0.1665 5093 15 C15 -6.4720 -5.2383 12.1469 C.2 1 COVX -0.1500 5094 16 C16 -6.9626 -4.7387 13.3388 C.2 1 COVX 0.1665 5095 17 N17 -8.2137 -4.2552 13.4539 N.2 1 COVX -0.6200 5096 18 C18 -6.8927 -5.7687 9.7407 C.3 1 COVX 0.1435 5097 19 C19 -6.1059 -4.7306 14.5684 C.3 1 COVX 0.1435 5098 20 H2 -9.0118 -2.8808 17.9054 H 1 COVX 0.1500 5099 21 H3 -8.9544 -2.0623 15.5814 H 1 COVX 0.1500 5100 22 H5 -12.4675 -4.4013 14.6816 H 1 COVX 0.1500 5101 23 H6 -12.5105 -5.2202 17.0080 H 1 COVX 0.1500 5102 24 H71 -10.3155 -3.9972 19.6165 H 1 COVX 0.4000 5103 25 H72 -11.6836 -4.9162 19.2640 H 1 COVX 0.4000 5104 26 H11 -10.7674 -3.9697 11.5256 H 1 COVX 0.4200 5105 27 H15 -5.4644 -5.6274 12.0660 H 1 COVX 0.1500 5106 28 H181 -7.6895 -5.6753 8.9958 H 1 COVX 0.0000 5107 29 H182 -6.6338 -6.8281 9.8320 H 1 COVX 0.0000 5108 30 H183 -6.0211 -5.2149 9.3781 H 1 COVX 0.0000 5109 31 H191 -5.8208 -5.7525 14.8372 H 1 COVX 0.0000 5110 32 H192 -6.6436 -4.2927 15.4157 H 1 COVX 0.0000 5111 33 H193 -5.2021 -4.1380 14.3961 H 1 COVX 0.0000 5112@<TRIPOS>BOND 5113 1 1 2 2 5114 2 1 6 1 5115 3 1 7 1 5116 4 2 3 1 5117 5 2 20 1 5118 6 3 4 2 5119 7 3 21 1 5120 8 4 5 1 5121 9 4 8 1 5122 10 5 6 2 5123 11 5 22 1 5124 12 6 23 1 5125 13 7 24 1 5126 14 7 25 1 5127 15 8 9 2 5128 16 8 10 2 5129 17 8 11 1 5130 18 11 12 am 5131 19 11 26 1 5132 20 12 13 2 5133 21 12 17 am 5134 22 13 14 1 5135 23 14 15 2 5136 24 14 18 1 5137 25 15 16 1 5138 26 15 27 1 5139 27 16 17 2 5140 28 16 19 1 5141 29 18 28 1 5142 30 18 29 1 5143 31 18 30 1 5144 32 19 31 1 5145 33 19 32 1 5146 34 19 33 1 5147@<TRIPOS>SUBSTRUCTURE 5148 1 COVX 1 5149@<TRIPOS>COMMENT 5150COMMENT N'-(4,6-DIMETHYL-2-PYRIMIDINYL)-SULFANILAMIDE METHANOL SOLV 5151@<TRIPOS>MOLECULE 5152COWTIR 5153 32 32 1 0 0 5154SMALL 5155USER_CHARGES 5156@<TRIPOS>ATOM 5157 1 P1 -6.8484 -5.8109 14.4133 P 1 UNCH 1.1712 5158 2 O1 -6.1732 -4.5857 13.5935 O.3 1 UNCH -0.7712 5159 3 O2 -6.6922 -7.0578 13.6075 O.3 1 UNCH -0.9500 5160 4 O3 -6.3880 -5.6282 15.8428 O.3 1 UNCH -0.9500 5161 5 O12 -7.9155 -2.6917 13.6066 O.3 1 UNCH -0.5325 5162 6 N1 -8.7816 -4.3569 15.7970 N.3 1 UNCH -0.9060 5163 7 C1 -8.6926 -5.2646 14.5582 C.3 1 UNCH 0.6465 5164 8 C2 -10.0374 -4.3320 16.5612 C.3 1 UNCH 0.5030 5165 9 C3 -10.0420 -3.0719 17.4188 C.3 1 UNCH 0.0000 5166 10 C4 -10.1450 -5.5806 17.4274 C.3 1 UNCH 0.0000 5167 11 C11 -9.2983 -4.6241 13.3368 C.2 1 UNCH -0.1435 5168 12 C12 -8.9023 -3.3482 12.9246 C.2 1 UNCH 0.0825 5169 13 C13 -9.4930 -2.7114 11.8408 C.2 1 UNCH -0.1500 5170 14 C14 -10.4874 -3.3713 11.1226 C.2 1 UNCH -0.1500 5171 15 C15 -10.8813 -4.6568 11.4959 C.2 1 UNCH -0.1500 5172 16 C16 -10.2916 -5.2815 12.5982 C.2 1 UNCH -0.1500 5173 17 H1 -5.2343 -4.8457 13.4741 H 1 UNCH 0.5000 5174 18 H2 -9.2082 -6.1928 14.8251 H 1 UNCH 0.0000 5175 19 H3 -8.4730 -3.4321 15.4620 H 1 UNCH 0.4500 5176 20 H4 -7.9505 -4.6990 16.3456 H 1 UNCH 0.4500 5177 21 H5 -10.8639 -4.2859 15.8440 H 1 UNCH 0.0000 5178 22 H6 -10.9679 -3.0032 17.9996 H 1 UNCH 0.0000 5179 23 H7 -9.9738 -2.1734 16.7956 H 1 UNCH 0.0000 5180 24 H8 -9.2010 -3.0604 18.1211 H 1 UNCH 0.0000 5181 25 H9 -11.0582 -5.5503 18.0316 H 1 UNCH 0.0000 5182 26 H10 -10.1865 -6.4907 16.8214 H 1 UNCH 0.0000 5183 27 H11 -9.2938 -5.6695 18.1116 H 1 UNCH 0.0000 5184 28 H12 -7.0864 -3.2092 13.4271 H 1 UNCH 0.4500 5185 29 H13 -9.1727 -1.7160 11.5466 H 1 UNCH 0.1500 5186 30 H14 -10.9467 -2.8897 10.2628 H 1 UNCH 0.1500 5187 31 H15 -11.6454 -5.1763 10.9217 H 1 UNCH 0.1500 5188 32 H16 -10.6097 -6.2883 12.8638 H 1 UNCH 0.1500 5189@<TRIPOS>BOND 5190 1 1 2 1 5191 2 1 3 1 5192 3 1 4 1 5193 4 1 7 1 5194 5 2 17 1 5195 6 5 12 1 5196 7 5 28 1 5197 8 6 7 1 5198 9 6 8 1 5199 10 6 19 1 5200 11 6 20 1 5201 12 7 11 1 5202 13 7 18 1 5203 14 8 9 1 5204 15 8 10 1 5205 16 8 21 1 5206 17 9 22 1 5207 18 9 23 1 5208 19 9 24 1 5209 20 10 25 1 5210 21 10 26 1 5211 22 10 27 1 5212 23 11 12 2 5213 24 11 16 1 5214 25 12 13 1 5215 26 13 14 2 5216 27 13 29 1 5217 28 14 15 1 5218 29 14 30 1 5219 30 15 16 2 5220 31 15 31 1 5221 32 16 32 1 5222@<TRIPOS>SUBSTRUCTURE 5223 1 UNCH 1 5224@<TRIPOS>COMMENT 5225COMMENT ALPHA-(ISOPROPYLAMINO)SALICYLPHOSPHONIC ACID HEMIHYDRATE 5226@<TRIPOS>MOLECULE 5227COXBAS 5228 23 23 1 0 0 5229SMALL 5230USER_CHARGES 5231@<TRIPOS>ATOM 5232 1 P1 -9.0816 -4.9316 14.0833 P 1 COXB 1.2424 5233 2 S1 -7.1441 -3.6364 15.9660 S.3 1 COXB -0.4600 5234 3 S2 -8.8178 -1.1620 16.1611 S.3 1 COXB -0.4600 5235 4 S3 -8.0466 -2.1911 13.4517 S.3 1 COXB -0.4600 5236 5 O1 -10.3871 -4.5386 14.7148 O.2 1 COXB -0.7000 5237 6 O2 -9.2213 -5.1837 12.4893 O.3 1 COXB -0.5512 5238 7 O3 -8.5645 -6.3715 14.6117 O.3 1 COXB -0.5512 5239 8 C1 -7.7189 -3.7745 14.2591 C.3 1 COXB 0.4600 5240 9 C2 -8.5659 -2.8448 16.7477 C.3 1 COXB 0.4600 5241 10 C3 -9.3689 -1.5306 14.4880 C.3 1 COXB 0.4600 5242 11 C4 -10.3738 -5.8791 12.0531 C.3 1 COXB 0.2800 5243 12 C5 -7.3890 -6.9470 14.0788 C.3 1 COXB 0.2800 5244 13 H1 -6.8778 -4.1996 13.7039 H 1 COXB 0.0000 5245 14 H21 -8.3411 -2.7792 17.8168 H 1 COXB 0.0000 5246 15 H22 -9.4748 -3.4422 16.6687 H 1 COXB 0.0000 5247 16 H32 -10.2593 -2.1597 14.4852 H 1 COXB 0.0000 5248 17 H41 -10.2645 -6.1048 10.9894 H 1 COXB 0.0000 5249 18 H42 -11.2603 -5.2551 12.1931 H 1 COXB 0.0000 5250 19 H43 -10.4858 -6.8168 12.6043 H 1 COXB 0.0000 5251 20 H51 -7.3924 -8.0162 14.3056 H 1 COXB 0.0000 5252 21 H52 -6.5089 -6.4962 14.5430 H 1 COXB 0.0000 5253 22 H53 -7.3415 -6.8211 12.9944 H 1 COXB 0.0000 5254 23 H2 -9.6736 -0.5805 14.0383 H 1 COXB 0.0000 5255@<TRIPOS>BOND 5256 1 1 8 1 5257 2 1 7 1 5258 3 1 6 1 5259 4 1 5 2 5260 5 2 9 1 5261 6 2 8 1 5262 7 3 10 1 5263 8 3 9 1 5264 9 4 10 1 5265 10 4 8 1 5266 11 6 11 1 5267 12 7 12 1 5268 13 8 13 1 5269 14 9 15 1 5270 15 9 14 1 5271 16 10 23 1 5272 17 10 16 1 5273 18 11 19 1 5274 19 11 18 1 5275 20 11 17 1 5276 21 12 22 1 5277 22 12 21 1 5278 23 12 20 1 5279@<TRIPOS>SUBSTRUCTURE 5280 1 COXB 1 5281@<TRIPOS>COMMENT 5282COMMENT 2-DIMETHOXYPHOSPHORYL-1,3,5-TRITHIANE 5283@<TRIPOS>MOLECULE 5284COXZEU 5285 15 14 1 0 0 5286SMALL 5287USER_CHARGES 5288@<TRIPOS>ATOM 5289 1 S1 -8.6966 -6.0052 13.0219 S.3 1 COXZ -0.3710 5290 2 S2 -6.6464 -5.9781 15.1873 S.2 1 COXZ -0.3800 5291 3 N1 -8.5594 -4.0917 14.9105 N.2 1 COXZ -0.6610 5292 4 N2 -7.4023 -2.7284 13.3142 N.3 1 COXZ -0.8500 5293 5 N3 -8.7779 -1.8201 14.7890 N.3 1 COXZ -0.8500 5294 6 C1 -8.2414 -2.9799 14.3454 C.2 1 COXZ 0.5500 5295 7 C2 -7.9730 -5.2447 14.4544 C.2 1 COXZ 0.7320 5296 8 C3 -10.4375 -5.8864 13.4878 C.3 1 COXZ 0.2300 5297 9 H1 -10.6031 -6.3257 14.4753 H 1 COXZ 0.0000 5298 10 H2 -11.0413 -6.4347 12.7596 H 1 COXZ 0.0000 5299 11 H3 -10.7689 -4.8447 13.4918 H 1 COXZ 0.0000 5300 12 H4 -7.1324 -3.5347 12.7601 H 1 COXZ 0.4000 5301 13 H5 -8.0839 -1.0879 14.8903 H 1 COXZ 0.4000 5302 14 H6 -7.7253 -1.9753 12.7164 H 1 COXZ 0.4000 5303 15 H7 -9.2631 -1.9658 15.6700 H 1 COXZ 0.4000 5304@<TRIPOS>BOND 5305 1 1 8 1 5306 2 1 7 1 5307 3 2 7 2 5308 4 3 7 1 5309 5 3 6 2 5310 6 4 14 1 5311 7 4 12 1 5312 8 4 6 am 5313 9 5 15 1 5314 10 5 13 1 5315 11 5 6 am 5316 12 8 11 1 5317 13 8 10 1 5318 14 8 9 1 5319@<TRIPOS>SUBSTRUCTURE 5320 1 COXZ 1 5321@<TRIPOS>COMMENT 5322COMMENT TRANS-GUANIDINO-DITHIOFORMIC ACID S-METHYL ESTER 5323@<TRIPOS>MOLECULE 5324COYMOS 5325 26 27 1 0 0 5326SMALL 5327USER_CHARGES 5328@<TRIPOS>ATOM 5329 1 O1 -8.2993 -7.2391 15.0374 O.2 1 COYK -0.5700 5330 2 O2 -11.3692 -7.2079 13.0262 O.2 1 COYK -0.5700 5331 3 N1 -7.6642 -6.2966 13.0768 N.3 1 COYK -0.8000 5332 4 N2 -11.1488 -5.1613 12.0754 N.3 1 COYK -0.8000 5333 5 N3 -9.7851 -4.2222 14.3239 N.3 1 COYK -0.4380 5334 6 C1 -8.5514 -6.4896 14.1009 C.2 1 COYK 0.6300 5335 7 C2 -10.8323 -6.1083 13.0132 C.2 1 COYK 0.6300 5336 8 C3 -10.3621 -5.1148 15.3212 C.3 1 COYK -0.0310 5337 9 C4 -9.8176 -5.7013 14.0361 C.3 1 COYK 0.1690 5338 10 C5 -8.5670 -3.5400 14.5730 C.2 1 COYK 0.1000 5339 11 C6 -8.3306 -2.3883 13.8030 C.2 1 COYK -0.1500 5340 12 C7 -7.1646 -1.6340 13.9574 C.2 1 COYK -0.1500 5341 13 C8 -6.2112 -2.0168 14.8946 C.2 1 COYK -0.1500 5342 14 C9 -6.4289 -3.1474 15.6766 C.2 1 COYK -0.1500 5343 15 C10 -7.5988 -3.8997 15.5202 C.2 1 COYK -0.1500 5344 16 H11 -6.7470 -6.7081 13.1860 H 1 COYK 0.3700 5345 17 H21 -7.7611 -5.5097 12.4493 H 1 COYK 0.3700 5346 18 H12 -10.9026 -4.1973 12.2664 H 1 COYK 0.3700 5347 19 H22 -11.9556 -5.3488 11.4955 H 1 COYK 0.3700 5348 20 H13 -11.4339 -5.0049 15.4265 H 1 COYK 0.1000 5349 21 H23 -9.8244 -5.2679 16.2450 H 1 COYK 0.1000 5350 22 H6 -9.0703 -2.0683 13.0726 H 1 COYK 0.1500 5351 23 H7 -7.0066 -0.7465 13.3503 H 1 COYK 0.1500 5352 24 H8 -5.3035 -1.4324 15.0215 H 1 COYK 0.1500 5353 25 H9 -5.6897 -3.4480 16.4154 H 1 COYK 0.1500 5354 26 H10 -7.7201 -4.7720 16.1566 H 1 COYK 0.1500 5355@<TRIPOS>BOND 5356 1 1 6 2 5357 2 2 7 2 5358 3 3 6 am 5359 4 3 16 1 5360 5 3 17 1 5361 6 4 7 am 5362 7 4 18 1 5363 8 4 19 1 5364 9 5 8 1 5365 10 5 9 1 5366 11 5 10 1 5367 12 6 9 1 5368 13 7 9 1 5369 14 8 9 1 5370 15 8 20 1 5371 16 8 21 1 5372 17 10 11 2 5373 18 10 15 1 5374 19 11 12 1 5375 20 11 22 1 5376 21 12 13 2 5377 22 12 23 1 5378 23 13 14 1 5379 24 13 24 1 5380 25 14 15 2 5381 26 14 25 1 5382 27 15 26 1 5383@<TRIPOS>SUBSTRUCTURE 5384 1 COYK 1 5385@<TRIPOS>COMMENT 5386COMMENT 1-PHENYL-2,2-AZIRIDINEDICARBOXAMIDE (MONOCLINIC FORM) 5387@<TRIPOS>MOLECULE 5388COYNAF 5389 18 19 1 0 0 5390SMALL 5391USER_CHARGES 5392@<TRIPOS>ATOM 5393 1 N2 -7.2187 -1.6103 15.1818 N.3 1 UNCH -0.7290 5394 2 N1 -7.8880 -2.7932 14.8402 N.3 1 UNCH -0.1110 5395 3 O1 -9.7191 -2.6666 16.3067 O.2 1 UNCH -0.5700 5396 4 O2 -6.3365 -3.7240 13.3414 O.2 1 UNCH -0.5700 5397 5 C1 -9.0698 -3.1917 15.4213 C.2 1 UNCH 0.5438 5398 6 C2 -9.4068 -4.4673 14.7856 C.2 1 UNCH 0.0862 5399 7 C3 -10.4977 -5.2934 14.9739 C.2 1 UNCH -0.1500 5400 8 C4 -10.5430 -6.4724 14.2228 C.2 1 UNCH -0.1500 5401 9 C5 -9.5101 -6.7952 13.3174 C.2 1 UNCH -0.1500 5402 10 C6 -8.4128 -5.9451 13.1462 C.2 1 UNCH -0.1500 5403 11 C7 -8.3911 -4.7847 13.8953 C.2 1 UNCH 0.0862 5404 12 C8 -7.3908 -3.7165 13.9494 C.2 1 UNCH 0.5438 5405 13 H5 -6.2149 -1.7925 15.1118 H 1 UNCH 0.3600 5406 14 H6 -7.4175 -1.4165 16.1660 H 1 UNCH 0.3600 5407 15 H1 -11.2843 -5.0355 15.6759 H 1 UNCH 0.1500 5408 16 H2 -11.3855 -7.1526 14.3379 H 1 UNCH 0.1500 5409 17 H3 -9.5695 -7.7203 12.7459 H 1 UNCH 0.1500 5410 18 H4 -7.6104 -6.1839 12.4553 H 1 UNCH 0.1500 5411@<TRIPOS>BOND 5412 1 1 2 1 5413 2 1 13 1 5414 3 1 14 1 5415 4 2 5 am 5416 5 2 12 am 5417 6 3 5 2 5418 7 4 12 2 5419 8 5 6 1 5420 9 6 7 2 5421 10 6 11 1 5422 11 7 8 1 5423 12 7 15 1 5424 13 8 9 2 5425 14 8 16 1 5426 15 9 10 1 5427 16 9 17 1 5428 17 10 11 2 5429 18 10 18 1 5430 19 11 12 1 5431@<TRIPOS>SUBSTRUCTURE 5432 1 UNCH 1 5433@<TRIPOS>COMMENT 5434COMMENT N-AMINOPHTHALIMIDE 5435@<TRIPOS>MOLECULE 5436COYVIV 5437 27 28 1 0 0 5438SMALL 5439USER_CHARGES 5440@<TRIPOS>ATOM 5441 1 S11 -10.0967 -4.9462 16.7055 S.3 1 UNCH -0.0800 5442 2 C21 -10.7713 -3.3661 16.7481 C.2 1 UNCH 0.4621 5443 3 N31 -10.0089 -2.4472 16.1975 N.2 1 UNCH -0.3381 5444 4 N41 -8.8349 -2.9667 15.6967 N.2 1 UNCH -0.3381 5445 5 C51 -8.7544 -4.2693 15.8776 C.2 1 UNCH 0.3251 5446 6 C61 -7.6535 -5.1045 15.4045 C.2 1 UNCH 0.0530 5447 7 C71 -6.8352 -5.7562 16.3451 C.2 1 UNCH -0.1500 5448 8 C81 -5.7436 -6.5268 15.9365 C.2 1 UNCH -0.1500 5449 9 C91 -5.4485 -6.6571 14.5823 C.2 1 UNCH -0.1500 5450 10 C101 -6.2439 -6.0181 13.6324 C.2 1 UNCH -0.1500 5451 11 C111 -7.3381 -5.2393 14.0407 C.2 1 UNCH -0.0090 5452 12 N121 -11.9800 -3.1298 17.2953 N.3 1 UNCH -0.8840 5453 13 S131 -8.3627 -4.5017 12.7813 S.1 1 UNCH 1.4470 5454 14 O141 -9.7376 -4.8018 13.1126 O.2 1 UNCH -0.6500 5455 15 O151 -7.8096 -4.8664 11.4940 O.2 1 UNCH -0.6500 5456 16 N161 -8.1221 -2.8528 12.9860 N.3 1 UNCH -0.9137 5457 17 C171 -6.7780 -2.3109 12.8231 C.3 1 UNCH 0.3557 5458 18 H1 -12.6307 -3.9071 17.3117 H 1 UNCH 0.4000 5459 19 H2 -12.4144 -2.2592 17.0053 H 1 UNCH 0.4000 5460 20 H3 -7.0346 -5.6583 17.4116 H 1 UNCH 0.1500 5461 21 H4 -5.1217 -7.0238 16.6781 H 1 UNCH 0.1500 5462 22 H5 -4.6012 -7.2611 14.2646 H 1 UNCH 0.1500 5463 23 H6 -6.0088 -6.1406 12.5763 H 1 UNCH 0.1500 5464 24 H7 -8.6729 -2.4737 13.7668 H 1 UNCH 0.4200 5465 25 H8 -6.2891 -2.7068 11.9296 H 1 UNCH 0.0000 5466 26 H9 -6.1690 -2.5213 13.7060 H 1 UNCH 0.0000 5467 27 H10 -6.8472 -1.2247 12.7130 H 1 UNCH 0.0000 5468@<TRIPOS>BOND 5469 1 1 2 1 5470 2 1 5 1 5471 3 2 3 2 5472 4 2 12 am 5473 5 3 4 1 5474 6 4 5 2 5475 7 5 6 1 5476 8 6 7 2 5477 9 6 11 1 5478 10 7 8 1 5479 11 7 20 1 5480 12 8 9 2 5481 13 8 21 1 5482 14 9 10 1 5483 15 9 22 1 5484 16 10 11 2 5485 17 10 23 1 5486 18 11 13 1 5487 19 12 18 1 5488 20 12 19 1 5489 21 13 14 2 5490 22 13 15 2 5491 23 13 16 1 5492 24 16 17 1 5493 25 16 24 1 5494 26 17 25 1 5495 27 17 26 1 5496 28 17 27 1 5497@<TRIPOS>SUBSTRUCTURE 5498 1 UNCH 1 5499@<TRIPOS>COMMENT 5500COMMENT 2-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-N-METHYL-BENZENESULFONAMI 5501@<TRIPOS>MOLECULE 5502CUBTUO 5503 29 30 1 0 0 5504SMALL 5505USER_CHARGES 5506@<TRIPOS>ATOM 5507 1 N1 -10.6191 -2.8339 13.7075 N.2 1 CUBT -0.7000 5508 2 N2 -12.6178 -2.1111 13.8978 N.3 1 CUBT -0.7000 5509 3 C1 -8.8833 -4.4704 15.3274 C.2 1 CUBT -0.1435 5510 4 C2 -8.6192 -5.5726 14.4741 C.2 1 CUBT -0.1435 5511 5 C3 -7.2973 -5.7862 14.0154 C.2 1 CUBT -0.1435 5512 6 C4 -6.2841 -4.8801 14.3654 C.2 1 CUBT -0.1500 5513 7 C5 -6.5531 -3.7888 15.1831 C.2 1 CUBT -0.1500 5514 8 C6 -7.8409 -3.5870 15.6645 C.2 1 CUBT -0.1500 5515 9 C7 -10.2682 -4.1628 15.8588 C.3 1 CUBT 0.3115 5516 10 C8 -11.0747 -3.3196 14.9334 C.2 1 CUBT 0.1820 5517 11 C9 -11.5527 -2.1085 13.0925 C.2 1 CUBT 0.6500 5518 12 C10 -12.3610 -2.8437 15.0361 C.2 1 CUBT 0.2000 5519 13 C11 -9.7130 -6.5527 14.1200 C.3 1 CUBT 0.1435 5520 14 C12 -6.9283 -6.9644 13.1499 C.3 1 CUBT 0.1435 5521 15 H1 -5.2643 -5.0325 14.0138 H 1 CUBT 0.1500 5522 16 H2 -5.7508 -3.1074 15.4579 H 1 CUBT 0.1500 5523 17 H3 -9.6861 -3.0169 13.3349 H 1 CUBT 0.4500 5524 18 H4 -11.4648 -1.6157 12.1312 H 1 CUBT 0.1500 5525 19 H5 -13.4925 -1.6337 13.6892 H 1 CUBT 0.4500 5526 20 H6 -13.1364 -2.9310 15.7780 H 1 CUBT 0.1500 5527 21 H7 -10.8153 -5.0872 16.0744 H 1 CUBT 0.0000 5528 22 H8 -10.1882 -3.6337 16.8169 H 1 CUBT 0.0000 5529 23 H9 -10.6637 -6.0413 13.9429 H 1 CUBT 0.0000 5530 24 H10 -9.4999 -7.0976 13.1962 H 1 CUBT 0.0000 5531 25 H11 -9.8391 -7.2763 14.9313 H 1 CUBT 0.0000 5532 26 H12 -7.2546 -7.8995 13.6163 H 1 CUBT 0.0000 5533 27 H13 -7.3860 -6.8641 12.1608 H 1 CUBT 0.0000 5534 28 H14 -5.8444 -7.0374 13.0092 H 1 CUBT 0.0000 5535 29 H15 -8.0209 -2.7347 16.3181 H 1 CUBT 0.1500 5536@<TRIPOS>BOND 5537 1 1 10 1 5538 2 1 11 2 5539 3 1 17 1 5540 4 2 11 am 5541 5 2 12 1 5542 6 2 19 1 5543 7 3 4 2 5544 8 3 8 1 5545 9 3 9 1 5546 10 4 5 1 5547 11 4 13 1 5548 12 5 6 2 5549 13 5 14 1 5550 14 6 7 1 5551 15 6 15 1 5552 16 7 8 2 5553 17 7 16 1 5554 18 8 29 1 5555 19 9 10 1 5556 20 9 21 1 5557 21 9 22 1 5558 22 10 12 2 5559 23 11 18 1 5560 24 12 20 1 5561 25 13 23 1 5562 26 13 24 1 5563 27 13 25 1 5564 28 14 26 1 5565 29 14 27 1 5566 30 14 28 1 5567@<TRIPOS>SUBSTRUCTURE 5568 1 CUBT 1 5569@<TRIPOS>COMMENT 5570COMMENT 4(5)-(2,3-DIMETHYLBENZYL)-IMIDAZOLE HYDROCHLORIDE MONOHYDRA 5571@<TRIPOS>MOLECULE 5572CUCDAF 5573 27 29 1 0 0 5574SMALL 5575USER_CHARGES 5576@<TRIPOS>ATOM 5577 1 O1 -8.7839 -3.1845 11.6432 O.3 1 CUCD -0.6800 5578 2 O2 -6.3716 -3.0543 13.4209 O.3 1 CUCD -0.2960 5579 3 O3 -6.6777 -4.8767 16.3435 O.2 1 CUCD -0.5700 5580 4 C1 -8.5001 -4.1246 12.6767 C.3 1 CUCD 0.5185 5581 5 C2 -6.9972 -4.1733 12.7749 C.3 1 CUCD -0.0470 5582 6 C3 -6.3252 -4.3315 14.0971 C.3 1 CUCD 0.0480 5583 7 C4 -7.1495 -4.4178 15.3120 C.2 1 CUCD 0.4838 5584 8 C5 -9.1890 -3.6509 16.4484 C.2 1 CUCD -0.1500 5585 9 C6 -10.4788 -3.1416 16.4581 C.2 1 CUCD -0.1500 5586 10 C7 -11.1335 -2.9109 15.2534 C.2 1 CUCD -0.1500 5587 11 C8 -10.5229 -3.2026 14.0163 C.2 1 CUCD -0.1435 5588 12 C9 -9.1965 -3.7197 13.9862 C.2 1 CUCD -0.1435 5589 13 C10 -8.5492 -3.9277 15.2312 C.2 1 CUCD 0.0862 5590 14 C11 -9.0002 -5.5063 12.2280 C.3 1 CUCD 0.0000 5591 15 C12 -11.3279 -2.8932 12.7775 C.3 1 CUCD 0.1435 5592 16 H2 -6.5155 -4.5582 11.8854 H 1 CUCD 0.1000 5593 17 H3 -5.3692 -4.8391 14.1298 H 1 CUCD 0.1000 5594 18 H5 -8.6742 -3.8196 17.3928 H 1 CUCD 0.1500 5595 19 H6 -10.9711 -2.9171 17.4009 H 1 CUCD 0.1500 5596 20 H7 -12.1422 -2.5003 15.2828 H 1 CUCD 0.1500 5597 21 H101 -8.4657 -2.3232 11.9710 H 1 CUCD 0.4000 5598 22 H111 -10.0843 -5.5305 12.0835 H 1 CUCD 0.0000 5599 23 H112 -8.5565 -5.7871 11.2652 H 1 CUCD 0.0000 5600 24 H113 -8.7423 -6.2831 12.9571 H 1 CUCD 0.0000 5601 25 H121 -10.9658 -1.9701 12.3146 H 1 CUCD 0.0000 5602 26 H122 -11.2951 -3.7104 12.0545 H 1 CUCD 0.0000 5603 27 H123 -12.3868 -2.7458 13.0193 H 1 CUCD 0.0000 5604@<TRIPOS>BOND 5605 1 1 21 1 5606 2 1 4 1 5607 3 2 6 1 5608 4 2 5 1 5609 5 3 7 2 5610 6 4 14 1 5611 7 4 12 1 5612 8 4 5 1 5613 9 5 16 1 5614 10 5 6 1 5615 11 6 17 1 5616 12 6 7 1 5617 13 7 13 1 5618 14 8 18 1 5619 15 8 13 1 5620 16 8 9 2 5621 17 9 19 1 5622 18 9 10 1 5623 19 10 20 1 5624 20 10 11 2 5625 21 11 15 1 5626 22 11 12 1 5627 23 12 13 2 5628 24 14 24 1 5629 25 14 23 1 5630 26 14 22 1 5631 27 15 27 1 5632 28 15 26 1 5633 29 15 25 1 5634@<TRIPOS>SUBSTRUCTURE 5635 1 CUCD 1 5636@<TRIPOS>COMMENT 5637COMMENT 4,5-DIMETHYL-2,3-EPOXY-4-HYDROXY-1-OXO-1,2,3,4-TETRAHYDRO-N 5638@<TRIPOS>MOLECULE 5639CUCHOX 5640 29 30 1 0 0 5641SMALL 5642USER_CHARGES 5643@<TRIPOS>ATOM 5644 1 O2 -7.2906 -6.5785 14.6543 O.3 1 UNCH -0.6800 5645 2 C10 -10.4237 -2.3170 12.5584 C.3 1 UNCH 0.0610 5646 3 O3 -7.9036 -2.4068 14.6100 O.2 1 UNCH -0.5700 5647 4 C2 -9.9230 -5.3344 12.6592 C.2 1 UNCH 0.5090 5648 5 O4 -11.3915 -2.7537 14.7114 O.2 1 UNCH -0.5700 5649 6 C1 -10.0047 -4.4735 13.8697 C.3 1 UNCH 0.0000 5650 7 C3 -8.6632 -6.1598 12.6744 C.3 1 UNCH 0.0610 5651 8 C7 -8.0775 -3.4254 15.2674 C.2 1 UNCH 0.5090 5652 9 C4 -7.7914 -5.5529 13.7976 C.3 1 UNCH 0.3750 5653 10 C5 -8.6856 -4.6262 14.6187 C.3 1 UNCH -0.0950 5654 11 C9 -10.6720 -3.1364 13.7935 C.2 1 UNCH 0.5090 5655 12 C6 -9.9691 -5.1807 15.2172 C.3 1 UNCH -0.2000 5656 13 C11 -6.5793 -4.8439 13.1904 C.3 1 UNCH 0.0000 5657 14 O1 -10.7991 -5.3858 11.8121 O.2 1 UNCH -0.5700 5658 15 C8 -7.7112 -3.5557 16.7164 C.3 1 UNCH 0.0610 5659 16 H2 -8.0205 -7.1567 14.9333 H 1 UNCH 0.4000 5660 17 H61 -10.4158 -4.6738 16.0687 H 1 UNCH 0.1000 5661 18 H62 -10.1427 -6.2506 15.2401 H 1 UNCH 0.1000 5662 19 H31 -8.9305 -7.2014 12.8800 H 1 UNCH 0.0000 5663 20 H32 -8.1845 -6.1003 11.6922 H 1 UNCH 0.0000 5664 21 H111 -5.9131 -4.4562 13.9695 H 1 UNCH 0.0000 5665 22 H112 -5.9771 -5.5445 12.6001 H 1 UNCH 0.0000 5666 23 H113 -6.8766 -4.0123 12.5430 H 1 UNCH 0.0000 5667 24 H101 -10.4912 -1.2552 12.8111 H 1 UNCH 0.0000 5668 25 H102 -11.1737 -2.5598 11.8021 H 1 UNCH 0.0000 5669 26 H103 -9.4228 -2.5090 12.1631 H 1 UNCH 0.0000 5670 27 H81 -6.9100 -2.8500 16.9521 H 1 UNCH 0.0000 5671 28 H82 -7.3509 -4.5661 16.9268 H 1 UNCH 0.0000 5672 29 H83 -8.5840 -3.3359 17.3356 H 1 UNCH 0.0000 5673@<TRIPOS>BOND 5674 1 1 9 1 5675 2 1 16 1 5676 3 2 11 1 5677 4 2 24 1 5678 5 2 25 1 5679 6 2 26 1 5680 7 3 8 2 5681 8 4 6 1 5682 9 4 7 1 5683 10 4 14 2 5684 11 5 11 2 5685 12 6 10 1 5686 13 6 11 1 5687 14 6 12 1 5688 15 7 9 1 5689 16 7 19 1 5690 17 7 20 1 5691 18 8 10 1 5692 19 8 15 1 5693 20 9 10 1 5694 21 9 13 1 5695 22 10 12 1 5696 23 12 17 1 5697 24 12 18 1 5698 25 13 21 1 5699 26 13 22 1 5700 27 13 23 1 5701 28 15 27 1 5702 29 15 28 1 5703 30 15 29 1 5704@<TRIPOS>SUBSTRUCTURE 5705 1 UNCH 1 5706@<TRIPOS>COMMENT 5707COMMENT (1ALPHA,4BETA,5ALPHA)-1,5-DIACETYL-4-HYDROXY-4-METHYLBICYCL 5708@<TRIPOS>MOLECULE 5709CUCHUD 5710 25 26 1 0 0 5711SMALL 5712USER_CHARGES 5713@<TRIPOS>ATOM 5714 1 S1 -8.5310 -4.6799 13.8457 S.3 1 UNCH -0.1575 5715 2 C2 -8.6857 -2.9513 13.9657 C.2 1 UNCH -0.0956 5716 3 C3 -8.3376 -2.0110 14.9187 C.2 1 UNCH 0.3062 5717 4 N4 -8.7063 -0.7349 14.5195 N.2 1 UNCH -0.5653 5718 5 C5 -9.2745 -0.9021 13.3473 C.2 1 UNCH 0.0365 5719 6 N6 -9.2826 -2.2182 12.9665 N.3 1 UNCH 0.0476 5720 7 C7 -9.1761 -5.1791 15.4425 C.2 1 UNCH 0.4115 5721 8 N8 -10.1265 -4.3815 15.9980 N.2 1 UNCH -0.6200 5722 9 C9 -10.5989 -4.7323 17.2135 C.2 1 UNCH 0.1600 5723 10 C10 -10.1809 -5.8547 17.9079 C.2 1 UNCH -0.1500 5724 11 C11 -9.2193 -6.6737 17.3245 C.2 1 UNCH -0.1500 5725 12 C12 -8.7081 -6.3361 16.0739 C.2 1 UNCH 0.0825 5726 13 N13 -7.6603 -2.1988 16.1787 N.2 1 UNCH 0.9610 5727 14 O14 -6.8354 -3.1225 16.2524 O.3 1 UNCH -0.5200 5728 15 O15 -7.9334 -1.4110 17.0966 O.2 1 UNCH -0.5200 5729 16 C16 -9.8518 -2.7062 11.7323 C.3 1 UNCH 0.2556 5730 17 O17 -7.7635 -7.1338 15.4894 O.3 1 UNCH -0.5325 5731 18 H5 -9.6941 -0.1118 12.7367 H 1 UNCH 0.1500 5732 19 H9 -11.3464 -4.0625 17.6305 H 1 UNCH 0.1500 5733 20 H10 -10.5954 -6.0854 18.8834 H 1 UNCH 0.1500 5734 21 H11 -8.8833 -7.5604 17.8523 H 1 UNCH 0.1500 5735 22 H161 -9.0667 -3.2026 11.1564 H 1 UNCH 0.0000 5736 23 H162 -10.6627 -3.3993 11.9701 H 1 UNCH 0.0000 5737 24 H163 -10.2488 -1.8662 11.1559 H 1 UNCH 0.0000 5738 25 H17 -7.4542 -7.7895 16.1354 H 1 UNCH 0.4500 5739@<TRIPOS>BOND 5740 1 1 2 1 5741 2 1 7 1 5742 3 2 3 2 5743 4 2 6 1 5744 5 3 4 1 5745 6 3 13 1 5746 7 4 5 2 5747 8 5 6 am 5748 9 5 18 1 5749 10 6 16 1 5750 11 7 8 2 5751 12 7 12 1 5752 13 8 9 1 5753 14 9 10 2 5754 15 9 19 1 5755 16 10 11 1 5756 17 10 20 1 5757 18 11 12 2 5758 19 11 21 1 5759 20 12 17 1 5760 21 13 14 1 5761 22 13 15 2 5762 23 16 22 1 5763 24 16 23 1 5764 25 16 24 1 5765 26 17 25 1 5766@<TRIPOS>SUBSTRUCTURE 5767 1 UNCH 1 5768@<TRIPOS>COMMENT 5769COMMENT 5-(3'-HYDROXYPYRIDYL-2'-THIO)-4-NITRO-1-METHYLIMIDAZOLE (AT 5770@<TRIPOS>MOLECULE 5771CUDJAM 5772 23 23 1 0 0 5773SMALL 5774USER_CHARGES 5775@<TRIPOS>ATOM 5776 1 O1 -6.6070 -3.0047 11.7942 O.2 1 UNCH -0.5700 5777 2 O2 -10.4307 -7.0939 13.7275 O.3 1 UNCH -0.3370 5778 3 O3 -9.2187 -2.5202 17.0680 O.3 1 UNCH -0.3370 5779 4 N1 -8.6920 -5.0189 13.6910 N.3 1 UNCH -0.3880 5780 5 N2 -8.8996 -3.5352 16.1580 N.2 1 UNCH -0.5130 5781 6 N3 -10.6838 -6.0516 14.6291 N.2 1 UNCH -0.5130 5782 7 N4 -6.6364 -2.9570 14.0701 N.3 1 UNCH -0.8000 5783 8 C1 -9.9678 -3.9729 15.5504 C.2 1 UNCH 0.3890 5784 9 C2 -9.7914 -5.1071 14.5343 C.2 1 UNCH 0.5000 5785 10 C3 -8.8506 -5.1344 12.2502 C.3 1 UNCH -0.0310 5786 11 C4 -8.5398 -3.7993 12.8905 C.3 1 UNCH 0.0690 5787 12 C5 -11.3702 -3.4733 15.7707 C.3 1 UNCH 0.0610 5788 13 C6 -7.1790 -3.2297 12.8504 C.2 1 UNCH 0.6300 5789 14 H2 -11.0980 -7.7588 13.9794 H 1 UNCH 0.4000 5790 15 H3 -8.3725 -2.3634 17.5280 H 1 UNCH 0.4000 5791 16 H14 -5.6719 -2.6619 14.1134 H 1 UNCH 0.3700 5792 17 H24 -7.1024 -3.2605 14.9215 H 1 UNCH 0.3700 5793 18 H13 -9.8555 -5.3170 11.8976 H 1 UNCH 0.1000 5794 19 H23 -8.0513 -5.6855 11.7755 H 1 UNCH 0.1000 5795 20 H4 -9.3505 -3.0819 12.9306 H 1 UNCH 0.1000 5796 21 H15 -12.0031 -3.7115 14.9114 H 1 UNCH 0.0000 5797 22 H25 -11.7837 -3.9477 16.6646 H 1 UNCH 0.0000 5798 23 H35 -11.3778 -2.3878 15.8990 H 1 UNCH 0.0000 5799@<TRIPOS>BOND 5800 1 1 13 2 5801 2 2 6 1 5802 3 2 14 1 5803 4 3 5 1 5804 5 3 15 1 5805 6 4 9 am 5806 7 4 10 1 5807 8 4 11 1 5808 9 5 8 2 5809 10 6 9 2 5810 11 7 13 am 5811 12 7 16 1 5812 13 7 17 1 5813 14 8 9 1 5814 15 8 12 1 5815 16 10 11 1 5816 17 10 18 1 5817 18 10 19 1 5818 19 11 13 1 5819 20 11 20 1 5820 21 12 21 1 5821 22 12 22 1 5822 23 12 23 1 5823@<TRIPOS>SUBSTRUCTURE 5824 1 UNCH 1 5825@<TRIPOS>COMMENT 5826COMMENT Z,Z'-1-METHYL-2-(2-CARBAMOYLAZIRIDINO)-GLYOXIME 5827@<TRIPOS>MOLECULE 5828CUDNEU 5829 35 35 1 0 0 5830SMALL 5831USER_CHARGES 5832@<TRIPOS>ATOM 5833 1 SI1 -8.4067 -6.2596 13.6657 SI 1 UNCH 0.3220 5834 2 O1 -9.0065 -4.4194 15.9097 O.3 1 UNCH -0.5600 5835 3 O2 -9.9670 -3.7540 12.3324 O.3 1 UNCH -0.6800 5836 4 C1 -9.9981 -7.1998 13.3526 C.3 1 UNCH -0.0805 5837 5 C2 -7.3432 -7.1339 14.9430 C.3 1 UNCH -0.0805 5838 6 C3 -7.4527 -6.0417 12.0663 C.3 1 UNCH -0.0805 5839 7 C4 -8.8829 -4.3786 14.4605 C.3 1 UNCH 0.1995 5840 8 C5 -7.6593 -3.4483 14.1945 C.3 1 UNCH 0.0000 5841 9 C6 -7.9295 -2.0124 14.6552 C.3 1 UNCH 0.0000 5842 10 C7 -9.1904 -1.4378 14.0165 C.3 1 UNCH 0.0000 5843 11 C8 -10.4051 -2.3425 14.2287 C.3 1 UNCH 0.0000 5844 12 C9 -10.1415 -3.7794 13.7522 C.3 1 UNCH 0.2800 5845 13 C10 -10.1464 -5.0622 16.4569 C.3 1 UNCH 0.2800 5846 14 H1 -10.7534 -3.3308 11.9462 H 1 UNCH 0.4000 5847 15 H11 -9.7786 -8.1907 12.9433 H 1 UNCH 0.0000 5848 16 H12 -10.6276 -6.6700 12.6318 H 1 UNCH 0.0000 5849 17 H13 -10.5723 -7.3364 14.2722 H 1 UNCH 0.0000 5850 18 H21 -7.8920 -7.2738 15.8785 H 1 UNCH 0.0000 5851 19 H22 -6.4422 -6.5518 15.1573 H 1 UNCH 0.0000 5852 20 H23 -7.0362 -8.1181 14.5769 H 1 UNCH 0.0000 5853 21 H31 -7.2352 -7.0160 11.6181 H 1 UNCH 0.0000 5854 22 H32 -8.0256 -5.4569 11.3415 H 1 UNCH 0.0000 5855 23 H33 -6.5002 -5.5340 12.2439 H 1 UNCH 0.0000 5856 24 H51 -7.4042 -3.4265 13.1283 H 1 UNCH 0.0000 5857 25 H52 -6.7776 -3.8190 14.7328 H 1 UNCH 0.0000 5858 26 H61 -7.0707 -1.3804 14.4012 H 1 UNCH 0.0000 5859 27 H62 -8.0276 -1.9841 15.7471 H 1 UNCH 0.0000 5860 28 H71 -9.3948 -0.4461 14.4360 H 1 UNCH 0.0000 5861 29 H72 -9.0206 -1.2957 12.9422 H 1 UNCH 0.0000 5862 30 H81 -11.2529 -1.9177 13.6779 H 1 UNCH 0.0000 5863 31 H82 -10.6772 -2.3394 15.2902 H 1 UNCH 0.0000 5864 32 H91 -11.0277 -4.3904 13.9534 H 1 UNCH 0.0000 5865 33 H101 -10.1937 -6.1133 16.1706 H 1 UNCH 0.0000 5866 34 H102 -10.0606 -5.0196 17.5467 H 1 UNCH 0.0000 5867 35 H103 -11.0698 -4.5492 16.1797 H 1 UNCH 0.0000 5868@<TRIPOS>BOND 5869 1 1 4 1 5870 2 1 5 1 5871 3 1 6 1 5872 4 1 7 1 5873 5 2 7 1 5874 6 2 13 1 5875 7 3 12 1 5876 8 3 14 1 5877 9 4 15 1 5878 10 4 16 1 5879 11 4 17 1 5880 12 5 18 1 5881 13 5 19 1 5882 14 5 20 1 5883 15 6 21 1 5884 16 6 22 1 5885 17 6 23 1 5886 18 7 8 1 5887 19 7 12 1 5888 20 8 9 1 5889 21 8 24 1 5890 22 8 25 1 5891 23 9 10 1 5892 24 9 26 1 5893 25 9 27 1 5894 26 10 11 1 5895 27 10 28 1 5896 28 10 29 1 5897 29 11 12 1 5898 30 11 30 1 5899 31 11 31 1 5900 32 12 32 1 5901 33 13 33 1 5902 34 13 34 1 5903 35 13 35 1 5904@<TRIPOS>SUBSTRUCTURE 5905 1 UNCH 1 5906@<TRIPOS>COMMENT 5907COMMENT 2-TRIMETHYLSILYL-TRANS-2-METHOXY-CYCLOHEXANOL 5908@<TRIPOS>MOLECULE 5909CUDPAS 5910 17 17 1 0 0 5911SMALL 5912USER_CHARGES 5913@<TRIPOS>ATOM 5914 1 N1 -8.6500 -7.0282 14.6685 N.2 1 CUDP -0.6200 5915 2 C2 -8.4295 -6.1672 15.6857 C.2 1 CUDP 0.1600 5916 3 C3 -8.4616 -4.7920 15.5489 C.2 1 CUDP -0.1500 5917 4 C4 -8.7204 -4.2531 14.2851 C.2 1 CUDP 0.0862 5918 5 C5 -8.9198 -5.1097 13.2036 C.2 1 CUDP 0.0825 5919 6 C6 -8.8790 -6.4748 13.4528 C.2 1 CUDP 0.1600 5920 7 O7 -9.1333 -4.7224 11.9116 O.3 1 CUDP -0.5325 5921 8 C8 -8.8081 -2.7918 14.1699 C.2 1 CUDP 0.5288 5922 9 N9 -8.0140 -1.8188 14.5078 N.2 1 CUDP -0.8000 5923 10 O10 -6.8082 -2.1949 15.0372 O.3 1 CUDP -0.6500 5924 11 N11 -10.0274 -2.2522 13.5585 N.2 1 CUDP 0.8750 5925 12 O12 -11.0231 -2.1167 14.2902 O.3 1 CUDP -0.5200 5926 13 O13 -10.0028 -2.0935 12.3224 O.2 1 CUDP -0.5200 5927 14 H1 -8.2205 -6.6240 16.6483 H 1 CUDP 0.1500 5928 15 H2 -8.2759 -4.1425 16.3998 H 1 CUDP 0.1500 5929 16 H3 -9.0291 -7.1852 12.6451 H 1 CUDP 0.1500 5930 17 H4 -8.9776 -3.7617 11.8043 H 1 CUDP 0.4500 5931@<TRIPOS>BOND 5932 1 1 2 2 5933 2 1 6 1 5934 3 2 3 1 5935 4 2 14 1 5936 5 3 4 2 5937 6 3 15 1 5938 7 4 5 1 5939 8 4 8 1 5940 9 5 6 2 5941 10 5 7 1 5942 11 6 16 1 5943 12 7 17 1 5944 13 8 9 2 5945 14 8 11 am 5946 15 9 10 1 5947 16 11 12 1 5948 17 11 13 2 5949@<TRIPOS>SUBSTRUCTURE 5950 1 CUDP 1 5951@<TRIPOS>COMMENT 5952COMMENT FURO(2,3-C)PYRIDINIUM 3-HYDROXYPYRIDINE-4-NITROLATE 5953@<TRIPOS>MOLECULE 5954CUDPOG 5955 25 26 1 0 0 5956SMALL 5957USER_CHARGES 5958@<TRIPOS>ATOM 5959 1 S1 -11.5579 -5.0093 15.1031 S.2 1 UNCH -0.3800 5960 2 N1 -8.9937 -3.9752 15.2997 N.3 1 UNCH -0.4771 5961 3 N3 -10.3882 -3.5872 17.0521 N.2 1 UNCH -0.2110 5962 4 N4 -9.3545 -2.9199 17.2995 N.2 1 UNCH -0.2460 5963 5 C2 -10.2680 -4.2061 15.8216 C.2 1 UNCH 0.6510 5964 6 C5 -8.4150 -2.9689 16.1520 C.3 1 UNCH 0.5461 5965 7 C6 -7.0442 -3.3307 16.7317 C.3 1 UNCH 0.0000 5966 8 C7 -8.4364 -1.5515 15.5587 C.3 1 UNCH 0.0000 5967 9 C8 -8.3188 -4.6386 14.2335 C.2 1 UNCH 0.1170 5968 10 C9 -8.6139 -5.9683 13.8972 C.2 1 UNCH -0.1500 5969 11 C10 -7.9421 -6.6337 12.8639 C.2 1 UNCH -0.1500 5970 12 C11 -6.9452 -5.9849 12.1482 C.2 1 UNCH -0.1500 5971 13 C12 -6.6156 -4.6764 12.4759 C.2 1 UNCH -0.1500 5972 14 C13 -7.2906 -4.0164 13.5115 C.2 1 UNCH -0.1500 5973 15 H9 -9.3396 -6.5498 14.4571 H 1 UNCH 0.1500 5974 16 H10 -8.1974 -7.6647 12.6309 H 1 UNCH 0.1500 5975 17 H11 -6.4234 -6.4989 11.3455 H 1 UNCH 0.1500 5976 18 H12 -5.8331 -4.1607 11.9245 H 1 UNCH 0.1500 5977 19 H13 -6.9910 -2.9952 13.7042 H 1 UNCH 0.1500 5978 20 H61 -8.2183 -0.8042 16.3313 H 1 UNCH 0.0000 5979 21 H62 -9.4227 -1.3107 15.1445 H 1 UNCH 0.0000 5980 22 H63 -7.7031 -1.4084 14.7635 H 1 UNCH 0.0000 5981 23 H71 -6.7517 -2.6224 17.5158 H 1 UNCH 0.0000 5982 24 H72 -7.0595 -4.3290 17.1848 H 1 UNCH 0.0000 5983 25 H73 -6.2558 -3.3215 15.9740 H 1 UNCH 0.0000 5984@<TRIPOS>BOND 5985 1 1 5 2 5986 2 2 5 1 5987 3 2 6 1 5988 4 2 9 1 5989 5 3 4 2 5990 6 3 5 1 5991 7 4 6 1 5992 8 6 7 1 5993 9 6 8 1 5994 10 7 23 1 5995 11 7 24 1 5996 12 7 25 1 5997 13 8 20 1 5998 14 8 21 1 5999 15 8 22 1 6000 16 9 10 2 6001 17 9 14 1 6002 18 10 11 1 6003 19 10 15 1 6004 20 11 12 2 6005 21 11 16 1 6006 22 12 13 1 6007 23 12 17 1 6008 24 13 14 2 6009 25 13 18 1 6010 26 14 19 1 6011@<TRIPOS>SUBSTRUCTURE 6012 1 UNCH 1 6013@<TRIPOS>COMMENT 6014COMMENT 3,3-DIMETHYL-4-PHENYL-CDELTA-1--TRIAZOLINE-5-THIONE 6015@<TRIPOS>MOLECULE 6016CUDREY 6017 11 11 1 0 0 6018SMALL 6019USER_CHARGES 6020@<TRIPOS>ATOM 6021 1 S1 -9.4713 -5.3089 13.5870 S.3 1 CUDR -0.1330 6022 2 N1 -8.3073 -3.5699 15.0514 N.2 1 CUDR -0.6830 6023 3 N2 -10.6252 -3.6557 15.3492 N.3 1 CUDR -0.7320 6024 4 C1 -9.5138 -4.0647 14.7780 C.2 1 CUDR 0.8250 6025 5 C2 -7.2967 -4.1672 14.3175 C.2 1 CUDR 0.1830 6026 6 C3 -7.7611 -5.1417 13.4662 C.2 1 CUDR -0.1100 6027 7 H1 -8.1714 -2.8292 15.7340 H 1 CUDR 0.4500 6028 8 H2 -6.2605 -3.8663 14.4343 H 1 CUDR 0.1500 6029 9 H3 -7.1937 -5.7616 12.7834 H 1 CUDR 0.1500 6030 10 H4 -10.6100 -2.9245 16.0425 H 1 CUDR 0.4500 6031 11 H5 -11.4816 -4.1094 15.0576 H 1 CUDR 0.4500 6032@<TRIPOS>BOND 6033 1 1 6 1 6034 2 1 4 1 6035 3 2 7 1 6036 4 2 5 1 6037 5 2 4 2 6038 6 3 11 1 6039 7 3 10 1 6040 8 3 4 am 6041 9 5 8 1 6042 10 5 6 2 6043 11 6 9 1 6044@<TRIPOS>SUBSTRUCTURE 6045 1 CUDR 1 6046@<TRIPOS>COMMENT 6047COMMENT 2-AMINOTHIAZOLIUM TRICHLOROACETATE (AT -120 DEG.C) 6048@<TRIPOS>MOLECULE 6049CUFFAK 6050 37 41 1 0 0 6051SMALL 6052USER_CHARGES 6053@<TRIPOS>ATOM 6054 1 O1 -12.1032 -1.4750 18.5715 O.3 1 UNCH -0.5325 6055 2 C17 -6.6832 -7.2554 15.8273 C.2 1 UNCH -0.1500 6056 3 O2 -6.9161 -0.4794 10.8681 O.3 1 UNCH -0.5325 6057 4 C18 -6.3547 -5.9427 16.2064 C.2 1 UNCH -0.1500 6058 5 O3 -8.9625 -1.3701 15.0092 O.3 1 UNCH -0.1650 6059 6 C19 -7.1477 -4.8625 15.8054 C.2 1 UNCH -0.1500 6060 7 O4 -10.1804 -5.0998 13.7439 O.3 1 UNCH -0.4300 6061 8 C20 -9.7832 -6.4011 13.8501 C.2 1 UNCH 0.6338 6062 9 O5 -10.3299 -7.3669 13.3573 O.2 1 UNCH -0.5700 6063 10 H1 -11.8463 -0.5382 18.5828 H 1 UNCH 0.4500 6064 11 C1 -9.8492 -2.1128 15.7517 C.2 1 UNCH 0.0825 6065 12 H2 -6.6850 -0.9104 10.0287 H 1 UNCH 0.4500 6066 13 C2 -10.5116 -1.4264 16.7736 C.2 1 UNCH -0.1500 6067 14 H3 -10.3041 -0.3725 16.9284 H 1 UNCH 0.1500 6068 15 C3 -11.4296 -2.1034 17.5668 C.2 1 UNCH 0.0825 6069 16 H4 -12.4127 -3.9685 17.9831 H 1 UNCH 0.1500 6070 17 C4 -11.6905 -3.4509 17.3572 C.2 1 UNCH -0.1500 6071 18 H5 -11.2366 -5.1933 16.1980 H 1 UNCH 0.1500 6072 19 C5 -11.0207 -4.1367 16.3422 C.2 1 UNCH -0.1500 6073 20 H6 -8.3418 -4.6729 11.8634 H 1 UNCH 0.1500 6074 21 C6 -10.0858 -3.4738 15.5252 C.2 1 UNCH -0.1435 6075 22 H7 -7.3026 -3.0705 10.3293 H 1 UNCH 0.1500 6076 23 C7 -9.2915 -4.1907 14.4505 C.3 1 UNCH 0.7105 6077 24 H8 -7.8197 0.0696 13.2217 H 1 UNCH 0.1500 6078 25 C8 -8.6939 -3.2238 13.4457 C.2 1 UNCH -0.1435 6079 26 H9 -8.0790 -8.5098 14.7400 H 1 UNCH 0.1500 6080 27 C9 -8.2378 -3.6363 12.1786 C.2 1 UNCH -0.1500 6081 28 H10 -6.0545 -8.0828 16.1496 H 1 UNCH 0.1500 6082 29 C10 -7.6433 -2.7260 11.3011 C.2 1 UNCH -0.1500 6083 30 H11 -5.4732 -5.7659 16.8198 H 1 UNCH 0.1500 6084 31 C11 -7.4954 -1.4001 11.6896 C.2 1 UNCH 0.0825 6085 32 H12 -6.8886 -3.8496 16.1024 H 1 UNCH 0.1500 6086 33 C12 -7.9376 -0.9710 12.9339 C.2 1 UNCH -0.1500 6087 34 C13 -8.5431 -1.8795 13.8041 C.2 1 UNCH 0.0825 6088 35 C14 -8.2665 -5.1192 15.0246 C.2 1 UNCH -0.1435 6089 36 C15 -8.5752 -6.4143 14.6608 C.2 1 UNCH 0.0862 6090 37 C16 -7.8096 -7.5026 15.0421 C.2 1 UNCH -0.1500 6091@<TRIPOS>BOND 6092 1 1 10 1 6093 2 1 15 1 6094 3 2 4 2 6095 4 2 28 1 6096 5 2 37 1 6097 6 3 12 1 6098 7 3 31 1 6099 8 4 6 1 6100 9 4 30 1 6101 10 5 11 1 6102 11 5 34 1 6103 12 6 32 1 6104 13 6 35 2 6105 14 7 8 1 6106 15 7 23 1 6107 16 8 9 2 6108 17 8 36 1 6109 18 11 13 2 6110 19 11 21 1 6111 20 13 14 1 6112 21 13 15 1 6113 22 15 17 2 6114 23 16 17 1 6115 24 17 19 1 6116 25 18 19 1 6117 26 19 21 2 6118 27 20 27 1 6119 28 21 23 1 6120 29 22 29 1 6121 30 23 25 1 6122 31 23 35 1 6123 32 24 33 1 6124 33 25 27 2 6125 34 25 34 1 6126 35 26 37 1 6127 36 27 29 1 6128 37 29 31 2 6129 38 31 33 1 6130 39 33 34 2 6131 40 35 36 1 6132 41 36 37 2 6133@<TRIPOS>SUBSTRUCTURE 6134 1 UNCH 1 6135@<TRIPOS>COMMENT 6136COMMENT FLUORESCIN METHANOL 6137@<TRIPOS>MOLECULE 6138CUGBEL 6139 30 31 1 0 0 6140SMALL 6141USER_CHARGES 6142@<TRIPOS>ATOM 6143 1 C1 -9.5820 -4.4342 15.5876 C.2 1 UNCH 0.1857 6144 2 C2 -9.0482 -3.6074 14.6675 C.2 1 UNCH 0.0650 6145 3 C3 -7.6549 -3.8119 14.2499 C.2 1 UNCH -0.1382 6146 4 C4 -7.0807 -2.9182 13.1698 C.3 1 UNCH 0.1382 6147 5 C5 -5.7498 -3.4166 12.5984 C.3 1 UNCH 0.0000 6148 6 C6 -4.8212 -3.8986 13.7044 C.3 1 UNCH 0.0000 6149 7 C7 -5.4632 -5.0377 14.4966 C.3 1 UNCH 0.1382 6150 8 C8 -6.9084 -4.7821 14.8238 C.2 1 UNCH -0.1238 6151 9 C9 -7.5167 -5.6643 15.8681 C.2 1 UNCH 0.6156 6152 10 N10 -8.8289 -5.4163 16.1671 N.3 1 UNCH -0.5390 6153 11 O11 -10.8623 -4.3111 16.0725 O.3 1 UNCH -0.3567 6154 12 C12 -11.7393 -5.2835 15.4914 C.3 1 UNCH 0.2800 6155 13 C13 -13.1448 -5.0069 15.9907 C.3 1 UNCH 0.0000 6156 14 C14 -9.8325 -2.5519 14.1110 C.1 1 UNCH 0.4921 6157 15 N15 -10.4540 -1.6968 13.6308 N.1 1 UNCH -0.5571 6158 16 O16 -6.8841 -6.5570 16.4194 O.2 1 UNCH -0.5700 6159 17 H4 -6.9353 -1.9138 13.5881 H 1 UNCH 0.0000 6160 18 H41 -7.7829 -2.8249 12.3325 H 1 UNCH 0.0000 6161 19 H5 -5.2708 -2.6128 12.0280 H 1 UNCH 0.0000 6162 20 H51 -5.9365 -4.2381 11.8949 H 1 UNCH 0.0000 6163 21 H6 -3.8697 -4.2361 13.2783 H 1 UNCH 0.0000 6164 22 H61 -4.5908 -3.0635 14.3783 H 1 UNCH 0.0000 6165 23 H7 -5.3963 -5.9664 13.9163 H 1 UNCH 0.0000 6166 24 H71 -4.8822 -5.1870 15.4144 H 1 UNCH 0.0000 6167 25 H10 -9.2377 -5.9834 16.8977 H 1 UNCH 0.3700 6168 26 H12 -11.7185 -5.2097 14.3973 H 1 UNCH 0.0000 6169 27 H121 -11.4362 -6.2935 15.7912 H 1 UNCH 0.0000 6170 28 H13 -13.1837 -5.0634 17.0835 H 1 UNCH 0.0000 6171 29 H131 -13.4605 -3.9960 15.7120 H 1 UNCH 0.0000 6172 30 H132 -13.8553 -5.7263 15.5741 H 1 UNCH 0.0000 6173@<TRIPOS>BOND 6174 1 1 2 2 6175 2 1 10 1 6176 3 1 11 1 6177 4 2 3 1 6178 5 2 14 1 6179 6 3 4 1 6180 7 3 8 2 6181 8 4 5 1 6182 9 4 17 1 6183 10 4 18 1 6184 11 5 6 1 6185 12 5 19 1 6186 13 5 20 1 6187 14 6 7 1 6188 15 6 21 1 6189 16 6 22 1 6190 17 7 8 1 6191 18 7 23 1 6192 19 7 24 1 6193 20 8 9 1 6194 21 9 10 am 6195 22 9 16 2 6196 23 10 25 1 6197 24 11 12 1 6198 25 12 13 1 6199 26 12 26 1 6200 27 12 27 1 6201 28 13 28 1 6202 29 13 29 1 6203 30 13 30 1 6204 31 14 15 3 6205@<TRIPOS>SUBSTRUCTURE 6206 1 UNCH 1 6207@<TRIPOS>COMMENT 6208COMMENT 3-ETHOXY-5,6,7,8-TETRAHYDRO-1-HYDROXYISOQUINOLINE-4-CARBONI 6209@<TRIPOS>MOLECULE 6210CUGGOA 6211 23 22 1 0 0 6212SMALL 6213USER_CHARGES 6214@<TRIPOS>ATOM 6215 1 CL2 1.7634 0.1396 9.2881 CL 1 CUGG -0.2900 6216 2 CL4 5.6551 -1.1064 6.5856 CL 1 CUGG -0.1400 6217 3 CL5 4.7804 1.9558 7.9592 CL 1 CUGG -0.2900 6218 4 CL61 3.5357 0.4359 3.9632 CL 1 CUGG -0.2900 6219 5 CL62 5.9475 1.7980 4.9128 CL 1 CUGG -0.2900 6220 6 O11 1.1058 -0.0820 5.9128 O.2 1 CUGG -0.5700 6221 7 O12 -0.4862 -1.0085 7.1506 O.3 1 CUGG -0.6500 6222 8 O61 2.7152 3.3045 5.8126 O.3 1 CUGG -0.5200 6223 9 O62 3.7699 3.4592 3.9042 O.2 1 CUGG -0.5200 6224 10 N6 3.5146 2.8690 4.9687 N.2 1 CUGG 0.7998 6225 11 C1 0.8093 -0.7087 6.9211 C.2 1 CUGG 0.6590 6226 12 C2 1.7781 -1.1484 8.0356 C.3 1 CUGG 0.4892 6227 13 C3 3.1998 -1.3358 7.5175 C.2 1 CUGG -0.2882 6228 14 C4 4.0776 -0.4599 6.9778 C.2 1 CUGG 0.0018 6229 15 C5 3.8774 1.0267 6.6800 C.3 1 CUGG 0.4282 6230 16 C6 4.2003 1.5170 5.2393 C.3 1 CUGG 0.8202 6231 17 C7 1.2954 -2.4477 8.6972 C.3 1 CUGG 0.0000 6232 18 H1 -0.9777 -0.6097 6.4003 H 1 CUGG 0.5000 6233 19 H2 3.5596 -2.3607 7.6344 H 1 CUGG 0.1500 6234 20 H3 2.8357 1.2572 6.9030 H 1 CUGG 0.0000 6235 21 H4 1.2060 -3.2539 7.9589 H 1 CUGG 0.0000 6236 22 H5 1.9875 -2.7860 9.4781 H 1 CUGG 0.0000 6237 23 H6 0.3106 -2.3302 9.1648 H 1 CUGG 0.0000 6238@<TRIPOS>BOND 6239 1 1 12 1 6240 2 2 14 1 6241 3 3 15 1 6242 4 4 16 1 6243 5 5 16 1 6244 6 6 11 2 6245 7 7 18 1 6246 8 7 11 1 6247 9 8 10 1 6248 10 9 10 2 6249 11 10 16 1 6250 12 11 12 1 6251 13 12 17 1 6252 14 12 13 1 6253 15 13 19 1 6254 16 13 14 2 6255 17 14 15 1 6256 18 15 20 1 6257 19 15 16 1 6258 20 17 23 1 6259 21 17 22 1 6260 22 17 21 1 6261@<TRIPOS>SUBSTRUCTURE 6262 1 CUGG 1 6263@<TRIPOS>COMMENT 6264COMMENT (E)-(2RS,5RS)-2,4,5,6,6-PENTACHLORO-2-METHYL-6-NITROHEX-3-E 6265@<TRIPOS>MOLECULE 6266CUGLOF 6267 28 32 1 0 0 6268SMALL 6269USER_CHARGES 6270@<TRIPOS>ATOM 6271 1 C1 -9.8273 -3.6231 13.4854 C.3 1 UNCH 0.0000 6272 2 C2 -7.9780 -4.4559 14.5550 C.3 1 UNCH 0.0000 6273 3 C3 -7.9167 -2.9444 14.9363 C.3 1 UNCH 0.0000 6274 4 C4 -9.3115 -2.4843 14.4324 C.3 1 UNCH 0.0000 6275 5 C5 -10.2551 -3.0246 15.5363 C.3 1 UNCH 0.0000 6276 6 C6 -10.3958 -4.3258 14.7534 C.3 1 UNCH 0.0000 6277 7 C7 -9.1461 -4.8608 15.4886 C.3 1 UNCH 0.2410 6278 8 C8 -9.3231 -3.7399 16.5478 C.3 1 UNCH 0.0000 6279 9 C9 -8.5838 -4.4371 13.1452 C.3 1 UNCH 0.4804 6280 10 C10 -8.0366 -2.9346 16.4574 C.3 1 UNCH 0.0000 6281 11 N1 -8.8625 -5.7820 12.5786 N.2 1 UNCH 0.7998 6282 12 N2 -7.6997 -3.7992 12.1289 N.2 1 UNCH 0.7998 6283 13 N3 -9.1494 -6.2560 15.9868 N.2 1 UNCH 0.7990 6284 14 O1 -8.0927 -6.6995 12.8876 O.3 1 UNCH -0.5200 6285 15 O2 -9.8617 -5.9026 11.8590 O.2 1 UNCH -0.5200 6286 16 O3 -6.4833 -4.0155 12.2087 O.3 1 UNCH -0.5200 6287 17 O4 -8.2312 -3.0600 11.2899 O.2 1 UNCH -0.5200 6288 18 O5 -9.9862 -7.0254 15.5058 O.3 1 UNCH -0.5200 6289 19 O6 -8.3071 -6.5437 16.8430 O.2 1 UNCH -0.5200 6290 20 H1 -10.5602 -3.3346 12.7294 H 1 UNCH 0.0000 6291 21 H2 -7.0398 -4.9921 14.7214 H 1 UNCH 0.0000 6292 22 H3 -7.0781 -2.3885 14.5131 H 1 UNCH 0.0000 6293 23 H4 -9.4381 -1.4452 14.1284 H 1 UNCH 0.0000 6294 24 H5 -11.1441 -2.4745 15.8338 H 1 UNCH 0.0000 6295 25 H6 -11.3506 -4.8462 14.7587 H 1 UNCH 0.0000 6296 26 H7 -9.7567 -3.9972 17.5147 H 1 UNCH 0.0000 6297 27 H8 -7.1959 -3.4339 16.9487 H 1 UNCH 0.0000 6298 28 H9 -8.1566 -1.9255 16.8643 H 1 UNCH 0.0000 6299@<TRIPOS>BOND 6300 1 1 4 1 6301 2 1 6 1 6302 3 1 9 1 6303 4 1 20 1 6304 5 2 3 1 6305 6 2 7 1 6306 7 2 9 1 6307 8 2 21 1 6308 9 3 4 1 6309 10 3 10 1 6310 11 3 22 1 6311 12 4 5 1 6312 13 4 23 1 6313 14 5 6 1 6314 15 5 8 1 6315 16 5 24 1 6316 17 6 7 1 6317 18 6 25 1 6318 19 7 8 1 6319 20 7 13 1 6320 21 8 10 1 6321 22 8 26 1 6322 23 9 11 1 6323 24 9 12 1 6324 25 10 27 1 6325 26 10 28 1 6326 27 11 14 1 6327 28 11 15 2 6328 29 12 16 1 6329 30 12 17 2 6330 31 13 18 1 6331 32 13 19 2 6332@<TRIPOS>SUBSTRUCTURE 6333 1 UNCH 1 6334@<TRIPOS>COMMENT 6335COMMENT 6,6,8-TRINITROPENTACYCLO(5.3.0.0-2,5-.0-3,9-.0-4,8-)DECANE 6336@<TRIPOS>MOLECULE 6337CUJYUB10 6338 23 23 1 0 0 6339SMALL 6340USER_CHARGES 6341@<TRIPOS>ATOM 6342 1 S1 -9.9639 -6.3149 14.4015 S.3 1 CUJY -0.3710 6343 2 O1 -11.6433 -4.7291 12.6864 O.3 1 CUJY -0.3370 6344 3 C1 -7.4970 -4.3324 14.7922 C.2 1 CUJY -0.1500 6345 4 C2 -6.4854 -3.6119 15.4130 C.2 1 CUJY -0.1500 6346 5 C3 -6.7947 -2.4117 16.0318 C.2 1 CUJY -0.1500 6347 6 C4 -8.1070 -1.9561 16.0245 C.2 1 CUJY 0.2110 6348 7 C5 -10.4721 -2.1293 15.4930 C.3 1 CUJY 0.4880 6349 8 C6 -8.8134 -3.8491 14.8086 C.2 1 CUJY 0.4472 6350 9 C7 -9.8974 -4.5839 14.0969 C.2 1 CUJY 0.5048 6351 10 C8 -11.5468 -6.4264 15.2652 C.3 1 CUJY 0.2300 6352 11 N1 -9.0965 -2.6675 15.4311 N.2 1 CUJY -0.2100 6353 12 N2 -10.6964 -3.9157 13.3175 N.2 1 CUJY -0.5130 6354 13 H1 -12.0317 -4.1515 12.0001 H 1 CUJY 0.4000 6355 14 H2 -7.2468 -5.2600 14.2791 H 1 CUJY 0.1500 6356 15 H3 -5.4599 -3.9801 15.4022 H 1 CUJY 0.1500 6357 16 H4 -6.0134 -1.8282 16.5159 H 1 CUJY 0.1500 6358 17 H5 -8.3735 -1.0140 16.4979 H 1 CUJY 0.1500 6359 18 H6 -11.1676 -2.9385 15.7271 H 1 CUJY 0.0000 6360 19 H7 -10.6916 -1.6483 14.5372 H 1 CUJY 0.0000 6361 20 H8 -10.5358 -1.3888 16.2956 H 1 CUJY 0.0000 6362 21 H9 -11.6618 -7.4351 15.6712 H 1 CUJY 0.0000 6363 22 H10 -11.5795 -5.7142 16.0942 H 1 CUJY 0.0000 6364 23 H11 -12.3836 -6.2331 14.5906 H 1 CUJY 0.0000 6365@<TRIPOS>BOND 6366 1 1 10 1 6367 2 1 9 1 6368 3 2 13 1 6369 4 2 12 1 6370 5 3 14 1 6371 6 3 8 1 6372 7 3 4 2 6373 8 4 15 1 6374 9 4 5 1 6375 10 5 16 1 6376 11 5 6 2 6377 12 6 17 1 6378 13 6 11 1 6379 14 7 20 1 6380 15 7 19 1 6381 16 7 18 1 6382 17 7 11 1 6383 18 8 11 2 6384 19 8 9 1 6385 20 9 12 2 6386 21 10 23 1 6387 22 10 22 1 6388 23 10 21 1 6389@<TRIPOS>SUBSTRUCTURE 6390 1 CUJY 1 6391@<TRIPOS>COMMENT 6392COMMENT 2-((HYDROXYIMINO)(METHYLTHIO)METHYL)-1-METHYLPYRIDINIUM CHL 6393@<TRIPOS>MOLECULE 6394CULGEV10 6395 22 23 1 0 0 6396SMALL 6397USER_CHARGES 6398@<TRIPOS>ATOM 6399 1 S1 -8.3294 -3.2410 17.1700 S.1 1 CUKC 1.3328 6400 2 N1 -8.4894 -3.3657 15.4742 N.3 1 CUKC -0.4520 6401 3 O1 -9.6336 -3.2333 17.8034 O.2 1 CUKC -0.6500 6402 4 O2 -7.3158 -4.1902 17.5844 O.2 1 CUKC -0.6500 6403 5 O3 -9.8269 -3.0057 15.1563 O.3 1 CUKC -0.0650 6404 6 C1 -9.4520 -4.3955 15.0546 C.3 1 CUKC 0.3110 6405 7 C2 -9.3412 -4.9887 13.6780 C.2 1 CUKC -0.0320 6406 8 C3 -10.4078 -4.9241 12.7646 C.2 1 CUKC -0.1500 6407 9 C4 -10.3102 -5.4896 11.4904 C.2 1 CUKC -0.1500 6408 10 C5 -9.1399 -6.1364 11.1038 C.2 1 CUKC -0.1500 6409 11 C6 -8.0695 -6.2174 11.9897 C.2 1 CUKC -0.1500 6410 12 C7 -8.1722 -5.6503 13.2624 C.2 1 CUKC -0.1500 6411 13 C8 -7.6413 -1.6071 17.2902 C.3 1 CUKC 0.1052 6412 14 H1 -9.7817 -5.0594 15.8484 H 1 CUKC 0.1000 6413 15 H2 -11.3309 -4.4220 13.0487 H 1 CUKC 0.1500 6414 16 H3 -11.1483 -5.4238 10.8012 H 1 CUKC 0.1500 6415 17 H4 -9.0617 -6.5763 10.1130 H 1 CUKC 0.1500 6416 18 H5 -7.1531 -6.7210 11.6923 H 1 CUKC 0.1500 6417 19 H6 -7.3246 -5.7219 13.9427 H 1 CUKC 0.1500 6418 20 H7 -7.4578 -1.3954 18.3458 H 1 CUKC 0.0000 6419 21 H8 -8.3582 -0.8893 16.8874 H 1 CUKC 0.0000 6420 22 H9 -6.7007 -1.5760 16.7371 H 1 CUKC 0.0000 6421@<TRIPOS>BOND 6422 1 1 2 1 6423 2 1 3 2 6424 3 1 4 2 6425 4 1 13 1 6426 5 2 5 1 6427 6 2 6 1 6428 7 5 6 1 6429 8 6 7 1 6430 9 6 14 1 6431 10 7 8 2 6432 11 7 12 1 6433 12 8 9 1 6434 13 8 15 1 6435 14 9 10 2 6436 15 9 16 1 6437 16 10 11 1 6438 17 10 17 1 6439 18 11 12 2 6440 19 11 18 1 6441 20 12 19 1 6442 21 13 20 1 6443 22 13 21 1 6444 23 13 22 1 6445@<TRIPOS>SUBSTRUCTURE 6446 1 CUKC 1 6447@<TRIPOS>COMMENT 6448COMMENT (S,S)-(-)-2-METHYLSULFONYL-3-PHENYLOXAZIRIDINE (ABSOLUTE CO 6449@<TRIPOS>MOLECULE 6450CULHIA10 6451 39 40 1 0 0 6452SMALL 6453USER_CHARGES 6454@<TRIPOS>ATOM 6455 1 C1 -11.4630 -3.6374 15.6609 C.3 1 UNCH 0.2700 6456 2 C2 -12.5660 -4.3952 16.4004 C.3 1 UNCH 0.0000 6457 3 C3 -12.0557 -4.9677 17.7161 C.3 1 UNCH 0.0000 6458 4 C4 -10.7913 -5.7836 17.4816 C.3 1 UNCH 0.0000 6459 5 C5 -9.7445 -4.9837 16.7026 C.3 1 UNCH 0.2700 6460 6 N1 -10.2853 -4.4936 15.4215 N.3 1 UNCH -0.8100 6461 7 C6 -9.2658 -3.7268 14.6629 C.3 1 UNCH 0.2700 6462 8 C7 -8.1410 -4.6138 14.1070 C.3 1 UNCH 0.2560 6463 9 N2 -7.1468 -3.8893 13.1994 N.3 1 UNCH -0.0180 6464 10 C8 -7.8160 -3.4652 11.9019 C.3 1 UNCH 0.2560 6465 11 C9 -6.8297 -2.8639 10.9062 C.3 1 UNCH 0.0000 6466 12 C10 -5.6825 -3.8208 10.6097 C.3 1 UNCH 0.0000 6467 13 C11 -5.0049 -4.2642 11.8996 C.3 1 UNCH 0.0000 6468 14 C12 -6.0157 -4.8542 12.8741 C.3 1 UNCH 0.2560 6469 15 O1 -6.6483 -2.7958 13.8604 O.3 1 UNCH -0.7500 6470 16 H1 -11.8748 -3.2977 14.7027 H 1 UNCH 0.0000 6471 17 H2 -11.1839 -2.7418 16.2318 H 1 UNCH 0.0000 6472 18 H3 -13.4112 -3.7245 16.5925 H 1 UNCH 0.0000 6473 19 H4 -12.9411 -5.2092 15.7672 H 1 UNCH 0.0000 6474 20 H5 -12.8269 -5.5921 18.1802 H 1 UNCH 0.0000 6475 21 H6 -11.8398 -4.1490 18.4134 H 1 UNCH 0.0000 6476 22 H7 -11.0426 -6.6964 16.9265 H 1 UNCH 0.0000 6477 23 H8 -10.3731 -6.1006 18.4438 H 1 UNCH 0.0000 6478 24 H9 -8.8933 -5.6500 16.5279 H 1 UNCH 0.0000 6479 25 H10 -9.3855 -4.1491 17.3192 H 1 UNCH 0.0000 6480 26 H11 -8.8496 -2.9199 15.2792 H 1 UNCH 0.0000 6481 27 H12 -9.7694 -3.2445 13.8190 H 1 UNCH 0.0000 6482 28 H13 -8.5435 -5.4465 13.5185 H 1 UNCH 0.0000 6483 29 H14 -7.5318 -5.0158 14.9239 H 1 UNCH 0.0000 6484 30 H15 -8.3002 -4.3583 11.4916 H 1 UNCH 0.0000 6485 31 H16 -8.5731 -2.7202 12.1605 H 1 UNCH 0.0000 6486 32 H17 -6.4248 -1.9261 11.3055 H 1 UNCH 0.0000 6487 33 H18 -7.3526 -2.6155 9.9761 H 1 UNCH 0.0000 6488 34 H19 -6.0644 -4.6982 10.0735 H 1 UNCH 0.0000 6489 35 H20 -4.9524 -3.3354 9.9527 H 1 UNCH 0.0000 6490 36 H21 -4.4991 -3.4065 12.3588 H 1 UNCH 0.0000 6491 37 H22 -4.2331 -5.0084 11.6742 H 1 UNCH 0.0000 6492 38 H23 -6.4830 -5.7554 12.4604 H 1 UNCH 0.0000 6493 39 H24 -5.5334 -5.0992 13.8270 H 1 UNCH 0.0000 6494@<TRIPOS>BOND 6495 1 1 2 1 6496 2 1 6 1 6497 3 1 16 1 6498 4 1 17 1 6499 5 2 3 1 6500 6 2 18 1 6501 7 2 19 1 6502 8 3 4 1 6503 9 3 20 1 6504 10 3 21 1 6505 11 4 5 1 6506 12 4 22 1 6507 13 4 23 1 6508 14 5 6 1 6509 15 5 24 1 6510 16 5 25 1 6511 17 6 7 1 6512 18 7 8 1 6513 19 7 26 1 6514 20 7 27 1 6515 21 8 9 1 6516 22 8 28 1 6517 23 8 29 1 6518 24 9 10 1 6519 25 9 14 1 6520 26 9 15 1 6521 27 10 11 1 6522 28 10 30 1 6523 29 10 31 1 6524 30 11 12 1 6525 31 11 32 1 6526 32 11 33 1 6527 33 12 13 1 6528 34 12 34 1 6529 35 12 35 1 6530 36 13 14 1 6531 37 13 36 1 6532 38 13 37 1 6533 39 14 38 1 6534 40 14 39 1 6535@<TRIPOS>SUBSTRUCTURE 6536 1 UNCH 1 6537@<TRIPOS>COMMENT 6538COMMENT N-(2-(PIPERIDINO)ETHYL)PIPERIDINE N-OXIDE TRIHYDRATE 1,2-DI 6539@<TRIPOS>MOLECULE 6540CULVEK 6541 29 29 1 0 0 6542SMALL 6543USER_CHARGES 6544@<TRIPOS>ATOM 6545 1 P1 -9.2832 -6.1497 16.1521 P 1 UNCH 1.5584 6546 2 CL1 -7.4161 -6.8199 16.4168 CL 1 UNCH -0.3160 6547 3 O1 -9.4305 -4.8785 17.1294 O.3 1 UNCH -0.5512 6548 4 O2 -10.3070 -7.2201 16.3638 O.2 1 UNCH -0.7000 6549 5 O3 -9.3001 -5.4880 14.6853 O.3 1 UNCH -0.5512 6550 6 C1 -8.6487 -3.7311 16.8615 C.3 1 UNCH 0.2800 6551 7 C2 -8.8967 -3.1871 15.4347 C.3 1 UNCH 0.0000 6552 8 C3 -8.5253 -4.3220 14.4310 C.3 1 UNCH 0.2800 6553 9 C4 -10.3676 -2.7482 15.3313 C.3 1 UNCH 0.0000 6554 10 C5 -7.9962 -1.9533 15.2393 C.3 1 UNCH 0.0000 6555 11 C6 -8.6206 -3.9983 12.9131 C.3 1 UNCH 0.0000 6556 12 C7 -7.6736 -4.9294 12.1356 C.3 1 UNCH 0.0000 6557 13 C8 -10.0219 -4.1550 12.3103 C.3 1 UNCH 0.0000 6558 14 H1 -7.5910 -3.9720 17.0172 H 1 UNCH 0.0000 6559 15 H2 -8.9090 -2.9765 17.6126 H 1 UNCH 0.0000 6560 16 H3 -7.4763 -4.5789 14.6298 H 1 UNCH 0.0000 6561 17 H4 -11.0531 -3.6018 15.3277 H 1 UNCH 0.0000 6562 18 H5 -10.6453 -2.1083 16.1773 H 1 UNCH 0.0000 6563 19 H6 -10.5460 -2.1582 14.4275 H 1 UNCH 0.0000 6564 20 H7 -8.1609 -1.2169 16.0347 H 1 UNCH 0.0000 6565 21 H8 -8.1954 -1.4470 14.2897 H 1 UNCH 0.0000 6566 22 H9 -6.9362 -2.2299 15.2588 H 1 UNCH 0.0000 6567 23 H10 -8.2742 -2.9767 12.7282 H 1 UNCH 0.0000 6568 24 H11 -6.6393 -4.8023 12.4729 H 1 UNCH 0.0000 6569 25 H12 -7.9479 -5.9815 12.2684 H 1 UNCH 0.0000 6570 26 H13 -7.6989 -4.7048 11.0637 H 1 UNCH 0.0000 6571 27 H14 -10.7529 -3.4952 12.7777 H 1 UNCH 0.0000 6572 28 H15 -10.3895 -5.1830 12.3978 H 1 UNCH 0.0000 6573 29 H16 -10.0062 -3.9052 11.2431 H 1 UNCH 0.0000 6574@<TRIPOS>BOND 6575 1 1 2 1 6576 2 1 3 1 6577 3 1 4 2 6578 4 1 5 1 6579 5 3 6 1 6580 6 5 8 1 6581 7 6 7 1 6582 8 6 14 1 6583 9 6 15 1 6584 10 7 8 1 6585 11 7 9 1 6586 12 7 10 1 6587 13 8 11 1 6588 14 8 16 1 6589 15 9 17 1 6590 16 9 18 1 6591 17 9 19 1 6592 18 10 20 1 6593 19 10 21 1 6594 20 10 22 1 6595 21 11 12 1 6596 22 11 13 1 6597 23 11 23 1 6598 24 12 24 1 6599 25 12 25 1 6600 26 12 26 1 6601 27 13 27 1 6602 28 13 28 1 6603 29 13 29 1 6604@<TRIPOS>SUBSTRUCTURE 6605 1 UNCH 1 6606@<TRIPOS>COMMENT 6607COMMENT TRANS-2-CHLORO-4-ISOPROPYL-5,5-DIMETHYL-1,3,2LAMBDA-5--DIOX 6608@<TRIPOS>MOLECULE 6609CUNVAI 6610 29 29 1 0 0 6611SMALL 6612USER_CHARGES 6613@<TRIPOS>ATOM 6614 1 C1 -10.2201 -1.5821 12.9513 C.2 1 CUNV 0.1330 6615 2 C2 -9.3883 -1.1775 14.0000 C.2 1 CUNV -0.1500 6616 3 C3 -8.7855 -2.1568 14.8123 C.2 1 CUNV 0.1330 6617 4 C4 -8.9793 -3.5386 14.5850 C.2 1 CUNV 0.1000 6618 5 C5 -9.8492 -3.8993 13.5375 C.2 1 CUNV -0.1500 6619 6 C6 -10.4571 -2.9398 12.7189 C.2 1 CUNV -0.1500 6620 7 C9 -7.9261 -6.7209 15.7904 C.2 1 CUNV 0.3890 6621 8 C20 -7.9212 -8.1565 15.2992 C.2 1 CUNV 0.5090 6622 9 O21 -6.9885 -8.8884 15.6041 O.2 1 CUNV -0.5700 6623 10 N2 -10.8557 -0.5744 12.0920 N.2 1 CUNV 0.9070 6624 11 N1 -7.9343 -1.6952 15.9129 N.2 1 CUNV 0.9070 6625 12 N7 -8.4420 -4.5340 15.4426 N.3 1 CUNV -0.4580 6626 13 N8 -8.4848 -5.8276 15.0252 N.2 1 CUNV -0.4920 6627 14 O3 -10.5568 0.6118 12.2842 O.3 1 CUNV -0.5200 6628 15 O4 -11.6482 -0.9722 11.2276 O.2 1 CUNV -0.5200 6629 16 O2 -8.1563 -0.5680 16.3747 O.3 1 CUNV -0.5200 6630 17 O1 -7.0399 -2.4580 16.3114 O.2 1 CUNV -0.5200 6631 18 C10 -7.2457 -6.4641 17.1077 C.3 1 CUNV 0.0610 6632 19 C22 -9.0826 -8.5858 14.4524 C.3 1 CUNV 0.0610 6633 20 H2 -9.2117 -0.1191 14.1887 H 1 CUNV 0.1500 6634 21 H5 -10.0633 -4.9507 13.3485 H 1 CUNV 0.1500 6635 22 H6 -11.1119 -3.2730 11.9150 H 1 CUNV 0.1500 6636 23 H7 -7.5983 -4.2107 15.9382 H 1 CUNV 0.4000 6637 24 H101 -7.2140 -7.3764 17.7097 H 1 CUNV 0.0000 6638 25 H102 -7.7859 -5.7060 17.6808 H 1 CUNV 0.0000 6639 26 H103 -6.2240 -6.1217 16.9227 H 1 CUNV 0.0000 6640 27 H221 -9.0382 -8.0910 13.4793 H 1 CUNV 0.0000 6641 28 H222 -10.0209 -8.3472 14.9597 H 1 CUNV 0.0000 6642 29 H223 -9.0393 -9.6681 14.3005 H 1 CUNV 0.0000 6643@<TRIPOS>BOND 6644 1 1 10 1 6645 2 1 6 1 6646 3 1 2 2 6647 4 2 20 1 6648 5 2 3 1 6649 6 3 11 1 6650 7 3 4 2 6651 8 4 12 1 6652 9 4 5 1 6653 10 5 21 1 6654 11 5 6 2 6655 12 6 22 1 6656 13 7 18 1 6657 14 7 13 2 6658 15 7 8 1 6659 16 8 19 1 6660 17 8 9 2 6661 18 10 15 2 6662 19 10 14 1 6663 20 11 17 2 6664 21 11 16 1 6665 22 12 23 1 6666 23 12 13 1 6667 24 18 26 1 6668 25 18 25 1 6669 26 18 24 1 6670 27 19 29 1 6671 28 19 28 1 6672 29 19 27 1 6673@<TRIPOS>SUBSTRUCTURE 6674 1 CUNV 1 6675@<TRIPOS>COMMENT 6676COMMENT (E)-2,3-BUTANEDIONE-2',4'-DINITROPHENYLHYDRAZONE 6677@<TRIPOS>MOLECULE 6678CUNVEM 6679 29 29 1 0 0 6680SMALL 6681USER_CHARGES 6682@<TRIPOS>ATOM 6683 1 CL1 -8.2441 -1.3553 13.8609 CL 1 CUNV -0.2273 6684 2 S1 -7.1509 -3.6455 16.0887 S.3 1 CUNV -0.3710 6685 3 O2 -10.8890 -3.3256 13.6066 O.3 1 CUNV -0.4300 6686 4 O1 -11.6743 -1.5381 14.8283 O.2 1 CUNV -0.5700 6687 5 N1 -10.5980 -4.9614 16.8452 N.1 1 CUNV -0.5571 6688 6 C1 -9.3798 -2.1572 14.9964 C.3 1 CUNV 0.2273 6689 7 C2 -8.8679 -3.1966 16.0057 C.3 1 CUNV 0.2460 6690 8 C3 -9.1763 -1.7703 16.4451 C.3 1 CUNV -0.2000 6691 9 C4 -9.8138 -4.1865 16.4830 C.1 1 CUNV 0.4521 6692 10 C5 -10.7743 -2.2880 14.4783 C.2 1 CUNV 0.7200 6693 11 C6 -12.2115 -3.5114 13.1001 C.3 1 CUNV 0.2800 6694 12 C7 -6.9269 -5.1286 15.0165 C.3 1 CUNV 0.2300 6695 13 C8 -7.2266 -6.3987 15.8229 C.3 1 CUNV 0.0000 6696 14 C9 -7.7774 -5.0907 13.7435 C.3 1 CUNV 0.0000 6697 15 C10 -5.4408 -5.1393 14.6157 C.3 1 CUNV 0.0000 6698 16 H61 -12.1963 -4.3674 12.4199 H 1 CUNV 0.0000 6699 17 H62 -12.5344 -2.6284 12.5398 H 1 CUNV 0.0000 6700 18 H63 -12.9071 -3.7296 13.9165 H 1 CUNV 0.0000 6701 19 H81 -6.6277 -6.4504 16.7397 H 1 CUNV 0.0000 6702 20 H82 -6.9912 -7.2938 15.2344 H 1 CUNV 0.0000 6703 21 H83 -8.2810 -6.4748 16.1014 H 1 CUNV 0.0000 6704 22 H91 -7.5809 -4.1939 13.1477 H 1 CUNV 0.0000 6705 23 H92 -8.8482 -5.1399 13.9592 H 1 CUNV 0.0000 6706 24 H93 -7.5504 -5.9525 13.1039 H 1 CUNV 0.0000 6707 25 H101 -5.1695 -4.2467 14.0390 H 1 CUNV 0.0000 6708 26 H102 -5.2133 -6.0093 13.9879 H 1 CUNV 0.0000 6709 27 H103 -4.7807 -5.1942 15.4898 H 1 CUNV 0.0000 6710 28 H31 -8.3574 -1.1025 16.6912 H 1 CUNV 0.1000 6711 29 H32 -10.0587 -1.5832 17.0504 H 1 CUNV 0.1000 6712@<TRIPOS>BOND 6713 1 1 6 1 6714 2 2 7 1 6715 3 2 12 1 6716 4 3 10 1 6717 5 3 11 1 6718 6 4 10 2 6719 7 5 9 3 6720 8 6 7 1 6721 9 6 8 1 6722 10 6 10 1 6723 11 7 8 1 6724 12 7 9 1 6725 13 8 28 1 6726 14 8 29 1 6727 15 11 16 1 6728 16 11 17 1 6729 17 11 18 1 6730 18 12 13 1 6731 19 12 14 1 6732 20 12 15 1 6733 21 13 19 1 6734 22 13 20 1 6735 23 13 21 1 6736 24 14 22 1 6737 25 14 23 1 6738 26 14 24 1 6739 27 15 25 1 6740 28 15 26 1 6741 29 15 27 1 6742@<TRIPOS>SUBSTRUCTURE 6743 1 CUNV 1 6744@<TRIPOS>COMMENT 6745COMMENT METHYL 2-T-BUTYLTHIO-1-CHLORO-2-CYANO-1-CYCLOPROPANECARBOXY 6746@<TRIPOS>MOLECULE 6747CURZIY 6748 24 26 1 0 0 6749SMALL 6750USER_CHARGES 6751@<TRIPOS>ATOM 6752 1 S1 -9.9541 -3.3456 14.8147 S.1 1 CURJ 1.0896 6753 2 O1 -9.6395 -6.0227 12.1028 O.3 1 CURJ -0.2960 6754 3 O2 -9.7583 -2.2609 13.8747 O.2 1 CURJ -0.6500 6755 4 O3 -10.6247 -3.1318 16.0816 O.2 1 CURJ -0.6500 6756 5 C1 -10.7243 -4.7648 13.9837 C.3 1 CURJ 0.2002 6757 6 C3 -8.3896 -4.2173 15.1289 C.3 1 CURJ 0.1052 6758 7 C4 -8.5894 -5.5521 14.3498 C.3 1 CURJ 0.0950 6759 8 C5 -8.6733 -5.2791 12.8544 C.3 1 CURJ -0.0470 6760 9 C6 -10.0530 -4.7544 12.6289 C.3 1 CURJ -0.0470 6761 10 C7 -10.0507 -5.9497 14.7065 C.3 1 CURJ 0.0000 6762 11 C9 -6.8780 -2.2690 15.6974 C.3 1 CURJ 0.0000 6763 12 C8 -7.1457 -3.4238 14.7409 C.3 1 CURJ 0.0000 6764 13 H1 -11.8117 -4.7224 13.9971 H 1 CURJ 0.0000 6765 14 H3 -8.3733 -4.4426 16.2029 H 1 CURJ 0.0000 6766 15 H4 -7.8523 -6.3166 14.6061 H 1 CURJ 0.0000 6767 16 H5 -7.8142 -4.8619 12.3559 H 1 CURJ 0.1000 6768 17 H6 -10.2503 -3.9301 11.9624 H 1 CURJ 0.1000 6769 18 H71 -10.2364 -5.9690 15.7854 H 1 CURJ 0.0000 6770 19 H72 -10.3366 -6.9163 14.2777 H 1 CURJ 0.0000 6771 20 H91 -5.9601 -1.7470 15.4086 H 1 CURJ 0.0000 6772 21 H912 -6.7514 -2.6311 16.7227 H 1 CURJ 0.0000 6773 22 H93 -7.6945 -1.5412 15.6889 H 1 CURJ 0.0000 6774 23 H81 -6.2755 -4.0907 14.7560 H 1 CURJ 0.0000 6775 24 H82 -7.2258 -3.0248 13.7241 H 1 CURJ 0.0000 6776@<TRIPOS>BOND 6777 1 1 3 2 6778 2 1 4 2 6779 3 1 5 1 6780 4 1 6 1 6781 5 2 8 1 6782 6 2 9 1 6783 7 5 9 1 6784 8 5 10 1 6785 9 5 13 1 6786 10 6 7 1 6787 11 6 12 1 6788 12 6 14 1 6789 13 7 8 1 6790 14 7 10 1 6791 15 7 15 1 6792 16 8 9 1 6793 17 8 16 1 6794 18 9 17 1 6795 19 10 18 1 6796 20 10 19 1 6797 21 11 12 1 6798 22 11 20 1 6799 23 11 21 1 6800 24 11 22 1 6801 25 12 23 1 6802 26 12 24 1 6803@<TRIPOS>SUBSTRUCTURE 6804 1 CURJ 1 6805@<TRIPOS>COMMENT 6806COMMENT ENDO-3-ETHYL-EXO-5,6-EPOXY-2-THIABICYCLO(2.2.1)HEPTANE-2,2- 6807@<TRIPOS>MOLECULE 6808CUVFOO 6809 24 23 1 0 0 6810SMALL 6811USER_CHARGES 6812@<TRIPOS>ATOM 6813 1 O1 1.8355 -0.9925 0.3674 O.2 1 UNCH -0.9000 6814 2 O2 0.8867 -1.5595 2.3986 O.3 1 UNCH -0.9000 6815 3 C1 0.9745 -1.4797 1.1287 C.2 1 UNCH 0.9060 6816 4 C2 -0.2997 -2.0991 0.4939 C.3 1 UNCH 0.3970 6817 5 N1 -1.3713 -2.2257 1.5702 N.3 1 UNCH -0.8530 6818 6 C3 -0.8115 -1.3269 -0.7155 C.3 1 UNCH 0.2300 6819 7 S1 -1.5326 0.2886 -0.2335 S.3 1 UNCH -0.2300 6820 8 S2 -0.9906 1.5017 -1.8018 S.3 1 UNCH -0.2300 6821 9 C4 0.7979 1.8117 -1.5219 C.3 1 UNCH 0.2300 6822 10 C5 1.1064 2.4536 -0.1774 C.3 1 UNCH 0.0610 6823 11 C6 2.5743 2.7547 -0.0776 C.2 1 UNCH 0.6590 6824 12 O3 3.3855 2.7905 -0.9877 O.2 1 UNCH -0.5700 6825 13 O4 2.9432 3.0631 1.1817 O.3 1 UNCH -0.6500 6826 14 H1 -0.0501 -3.1280 0.2108 H 1 UNCH 0.0000 6827 15 H2 -1.9449 -1.3775 1.6187 H 1 UNCH 0.4500 6828 16 H3 -0.7742 -2.1830 2.4351 H 1 UNCH 0.4500 6829 17 H4 -1.9082 -3.0903 1.5648 H 1 UNCH 0.4500 6830 18 H5 -0.0064 -1.1883 -1.4436 H 1 UNCH 0.0000 6831 19 H6 -1.6043 -1.8994 -1.2093 H 1 UNCH 0.0000 6832 20 H7 1.3455 0.8721 -1.6492 H 1 UNCH 0.0000 6833 21 H8 1.1257 2.4702 -2.3346 H 1 UNCH 0.0000 6834 22 H9 0.8479 1.7804 0.6456 H 1 UNCH 0.0000 6835 23 H10 0.5599 3.3955 -0.0592 H 1 UNCH 0.0000 6836 24 H11 3.9157 3.1642 1.1245 H 1 UNCH 0.5000 6837@<TRIPOS>BOND 6838 1 1 3 2 6839 2 2 3 1 6840 3 3 4 1 6841 4 4 5 1 6842 5 4 6 1 6843 6 4 14 1 6844 7 5 15 1 6845 8 5 16 1 6846 9 5 17 1 6847 10 6 7 1 6848 11 6 18 1 6849 12 6 19 1 6850 13 7 8 1 6851 14 8 9 1 6852 15 9 10 1 6853 16 9 20 1 6854 17 9 21 1 6855 18 10 11 1 6856 19 10 22 1 6857 20 10 23 1 6858 21 11 12 2 6859 22 11 13 1 6860 23 13 24 1 6861@<TRIPOS>SUBSTRUCTURE 6862 1 UNCH 1 6863@<TRIPOS>COMMENT 6864COMMENT L-2-AMINO-4,5-DITHIAOCTANEDIOIC ACID 2-DEAMINO-L-CYSTINE,PE 6865@<TRIPOS>MOLECULE 6866CUVGAB 6867 24 24 1 0 0 6868SMALL 6869USER_CHARGES 6870@<TRIPOS>ATOM 6871 1 P1 0.2711 1.3119 5.5260 P 1 CUVG 0.9712 6872 2 O1 1.3020 1.8936 4.4238 O.3 1 CUVG -0.7712 6873 3 O2 -0.0504 2.3026 6.5999 O.2 1 CUVG -0.7000 6874 4 O3 2.0710 -0.5619 5.0864 O.3 1 CUVG -0.6800 6875 5 O4 -2.2962 0.7823 5.5242 O.3 1 CUVG -0.6800 6876 6 C1 0.9764 -0.2985 5.9843 C.3 1 CUVG 0.2800 6877 7 C2 -0.1452 -1.3142 5.6934 C.3 1 CUVG 0.0000 6878 8 C3 -0.8660 -0.8272 4.4200 C.3 1 CUVG 0.0000 6879 9 C4 -1.1741 0.6662 4.6333 C.3 1 CUVG 0.2800 6880 10 C5 1.4915 -0.3839 7.4064 C.3 1 CUVG 0.0000 6881 11 C6 -1.5182 1.3869 3.3451 C.3 1 CUVG 0.0000 6882 12 H1 1.1089 2.8194 4.1662 H 1 CUVG 0.5000 6883 13 H3 2.3450 0.3052 4.7161 H 1 CUVG 0.4000 6884 14 H4 -2.1656 1.5969 6.0538 H 1 CUVG 0.4000 6885 15 H21 0.2509 -2.3237 5.5408 H 1 CUVG 0.0000 6886 16 H22 -0.8619 -1.3424 6.5225 H 1 CUVG 0.0000 6887 17 H31 -0.2034 -0.9634 3.5574 H 1 CUVG 0.0000 6888 18 H32 -1.7781 -1.4105 4.2560 H 1 CUVG 0.0000 6889 19 H51 2.2901 0.3486 7.5664 H 1 CUVG 0.0000 6890 20 H52 0.6975 -0.1785 8.1308 H 1 CUVG 0.0000 6891 21 H53 1.9154 -1.3719 7.6145 H 1 CUVG 0.0000 6892 22 H61 -2.4256 0.9733 2.8923 H 1 CUVG 0.0000 6893 23 H62 -1.7119 2.4469 3.5421 H 1 CUVG 0.0000 6894 24 H63 -0.7023 1.3238 2.6189 H 1 CUVG 0.0000 6895@<TRIPOS>BOND 6896 1 1 9 1 6897 2 1 6 1 6898 3 1 3 2 6899 4 1 2 1 6900 5 2 12 1 6901 6 4 13 1 6902 7 4 6 1 6903 8 5 14 1 6904 9 5 9 1 6905 10 6 10 1 6906 11 6 7 1 6907 12 7 16 1 6908 13 7 15 1 6909 14 7 8 1 6910 15 8 18 1 6911 16 8 17 1 6912 17 8 9 1 6913 18 9 11 1 6914 19 10 21 1 6915 20 10 20 1 6916 21 10 19 1 6917 22 11 24 1 6918 23 11 23 1 6919 24 11 22 1 6920@<TRIPOS>SUBSTRUCTURE 6921 1 CUVG 1 6922@<TRIPOS>COMMENT 6923COMMENT 1,2,5-TRIHYDROXY-2,5-DIMETHYLPHOSPHOLANE 1-OXIDE 6924@<TRIPOS>MOLECULE 6925CUVJOS 6926 10 9 1 0 0 6927SMALL 6928USER_CHARGES 6929@<TRIPOS>ATOM 6930 1 N1 -7.9250 -4.7746 13.8897 N.3 1 CHGB -0.4820 6931 2 N2 -8.7096 -3.7189 14.4561 N.3 1 CHGB -0.6410 6932 3 C3 -10.1657 -4.0321 14.2807 C.3 1 CHGB 0.5030 6933 4 H11 -6.9143 -4.5764 13.8655 H 1 CHGB 0.3600 6934 5 H21 -8.0096 -5.6747 14.3834 H 1 CHGB 0.3600 6935 6 H12 -8.5035 -3.5598 15.4589 H 1 CHGB 0.4500 6936 7 H22 -8.5181 -2.8200 13.9759 H 1 CHGB 0.4500 6937 8 H13 -10.3745 -4.1295 13.2119 H 1 CHGB 0.0000 6938 9 H23 -10.3896 -4.9543 14.8235 H 1 CHGB 0.0000 6939 10 H33 -10.7262 -3.1954 14.7040 H 1 CHGB 0.0000 6940@<TRIPOS>BOND 6941 1 1 2 1 6942 2 1 4 1 6943 3 1 5 1 6944 4 2 3 1 6945 5 2 6 1 6946 6 2 7 1 6947 7 3 8 1 6948 8 3 9 1 6949 9 3 10 1 6950@<TRIPOS>SUBSTRUCTURE 6951 1 CHGB 1 6952@<TRIPOS>COMMENT 6953COMMENT 1-METHYLHYDRAZINIUM TRIFLUOROACETATE (AT 150 DEG.K) 6954@<TRIPOS>MOLECULE 6955CUYRAP 6956 28 29 1 0 0 6957SMALL 6958USER_CHARGES 6959@<TRIPOS>ATOM 6960 1 O1 -10.8829 -4.2706 13.7293 O.3 1 UNCH -0.2800 6961 2 O2 -13.1347 -4.3028 12.0880 O.2 1 UNCH -0.5700 6962 3 O3 -6.4339 -4.1868 12.4835 O.3 1 UNCH -0.3625 6963 4 O4 -7.4251 -4.2251 17.1760 O.3 1 UNCH -0.3625 6964 5 C2 -10.7839 -4.2627 12.3635 C.2 1 UNCH 0.0550 6965 6 C3 -9.4483 -4.2377 12.0048 C.2 1 UNCH -0.1500 6966 7 C4 -7.3171 -4.2070 13.5283 C.2 1 UNCH 0.0825 6967 8 C5 -6.9723 -4.2070 14.8914 C.2 1 UNCH -0.1500 6968 9 C6 -7.9432 -4.2286 15.9057 C.2 1 UNCH 0.0825 6969 10 C7 -9.3034 -4.2511 15.5912 C.2 1 UNCH -0.1500 6970 11 C8 -9.6204 -4.2506 14.2349 C.2 1 UNCH 0.1400 6971 12 C9 -8.6888 -4.2297 13.2085 C.2 1 UNCH 0.0000 6972 13 C10 -12.0091 -4.2808 11.5893 C.2 1 UNCH 0.5940 6973 14 C11 -11.8531 -4.2714 10.0876 C.3 1 UNCH 0.0610 6974 15 C12 -5.0492 -4.1639 12.8076 C.3 1 UNCH 0.2800 6975 16 C13 -8.3579 -4.2463 18.2506 C.3 1 UNCH 0.2800 6976 17 H3 -9.0485 -4.2262 11.0004 H 1 UNCH 0.1500 6977 18 H5 -5.9316 -4.1901 15.2032 H 1 UNCH 0.1500 6978 19 H7 -10.0948 -4.2683 16.3273 H 1 UNCH 0.1500 6979 20 H111 -11.3021 -5.1578 9.7615 H 1 UNCH 0.0000 6980 21 H112 -11.3337 -3.3633 9.7695 H 1 UNCH 0.0000 6981 22 H121 -4.4869 -4.1498 11.8690 H 1 UNCH 0.0000 6982 23 H122 -4.7573 -5.0652 13.3566 H 1 UNCH 0.0000 6983 24 H131 -7.7899 -4.2405 19.1858 H 1 UNCH 0.0000 6984 25 H132 -8.9919 -3.3535 18.2403 H 1 UNCH 0.0000 6985 26 H114 -12.8410 -4.2867 9.6174 H 1 UNCH 0.0000 6986 27 H124 -4.7891 -3.2578 13.3646 H 1 UNCH 0.0000 6987 28 H134 -8.9601 -5.1607 18.2323 H 1 UNCH 0.0000 6988@<TRIPOS>BOND 6989 1 1 5 1 6990 2 1 11 1 6991 3 2 13 2 6992 4 3 7 1 6993 5 3 15 1 6994 6 4 9 1 6995 7 4 16 1 6996 8 5 6 2 6997 9 5 13 1 6998 10 6 12 1 6999 11 6 17 1 7000 12 7 8 2 7001 13 7 12 1 7002 14 8 9 1 7003 15 8 18 1 7004 16 9 10 2 7005 17 10 11 1 7006 18 10 19 1 7007 19 11 12 2 7008 20 13 14 1 7009 21 14 20 1 7010 22 14 21 1 7011 23 14 26 1 7012 24 15 22 1 7013 25 15 23 1 7014 26 15 27 1 7015 27 16 24 1 7016 28 16 25 1 7017 29 16 28 1 7018@<TRIPOS>SUBSTRUCTURE 7019 1 UNCH 1 7020@<TRIPOS>COMMENT 7021COMMENT 2-ACETYL-4,6-DIMETHOXYBENZOFURAN CALEBERTIN A 7022@<TRIPOS>MOLECULE 7023CYANAM01 7024 5 4 1 0 0 7025SMALL 7026USER_CHARGES 7027@<TRIPOS>ATOM 7028 1 N1 -8.6629 -3.9830 13.6271 N.3 1 UNCH -0.9660 7029 2 N2 -8.9020 -5.0695 15.8536 N.1 1 UNCH -0.5571 7030 3 C1 -8.7849 -4.5586 14.8239 C.1 1 UNCH 0.6831 7031 4 H1 -8.1204 -4.4494 12.8944 H 1 UNCH 0.4200 7032 5 H2 -9.4366 -3.4267 13.2521 H 1 UNCH 0.4200 7033@<TRIPOS>BOND 7034 1 1 3 1 7035 2 1 4 1 7036 3 1 5 1 7037 4 2 3 3 7038@<TRIPOS>SUBSTRUCTURE 7039 1 UNCH 1 7040@<TRIPOS>COMMENT 7041COMMENT CYANAMIDE (AT 108 DEG.K) 7042@<TRIPOS>MOLECULE 7043CYGUAN01 7044 32 33 1 0 0 7045SMALL 7046USER_CHARGES 7047@<TRIPOS>ATOM 7048 1 CL1 -12.0017 -3.0646 10.1904 CL 1 CYGU -0.1770 7049 2 N1 -8.6693 -4.3083 14.8823 N.2 1 CYGU -0.6929 7050 3 C1 -7.5194 -3.4519 15.2508 C.3 1 CYGU 0.8586 7051 4 N2 -7.3224 -3.6251 16.6673 N.3 1 CYGU -0.8191 7052 5 C2 -7.5433 -4.8136 17.2470 C.2 1 CYGU 0.5500 7053 6 N3 -8.3272 -5.6984 16.7484 N.2 1 CYGU -0.6510 7054 7 C3 -8.9808 -5.3729 15.6214 C.2 1 CYGU 0.9098 7055 8 C4 -6.2583 -3.9069 14.5105 C.3 1 CYGU 0.0000 7056 9 C5 -7.7901 -1.9634 15.0015 C.3 1 CYGU 0.0000 7057 10 N4 -6.9157 -4.9744 18.4274 N.3 1 CYGU -0.8500 7058 11 N5 -9.9524 -6.2036 15.3109 N.3 1 CYGU -0.7544 7059 12 C6 -9.4273 -4.0093 13.7849 C.2 1 CYGU 0.3490 7060 13 C7 -8.9933 -4.3366 12.4949 C.2 1 CYGU -0.1500 7061 14 C8 -9.7889 -4.0421 11.3825 C.2 1 CYGU -0.1500 7062 15 C9 -11.0254 -3.4230 11.5563 C.2 1 CYGU 0.1770 7063 16 C10 -11.4754 -3.1011 12.8347 C.2 1 CYGU -0.1500 7064 17 C11 -10.6799 -3.3975 13.9453 C.2 1 CYGU -0.1500 7065 18 H1 -6.3182 -3.6904 13.4396 H 1 CYGU 0.0000 7066 19 H2 -6.0964 -4.9852 14.6211 H 1 CYGU 0.0000 7067 20 H3 -5.3675 -3.3990 14.8983 H 1 CYGU 0.0000 7068 21 H4 -7.9101 -1.7404 13.9360 H 1 CYGU 0.0000 7069 22 H5 -6.9629 -1.3457 15.3714 H 1 CYGU 0.0000 7070 23 H6 -8.6975 -1.6329 15.5203 H 1 CYGU 0.0000 7071 24 H7 -6.6208 -3.0300 17.0908 H 1 CYGU 0.4000 7072 25 H8 -5.9686 -4.6282 18.5182 H 1 CYGU 0.4000 7073 26 H9 -7.0039 -5.9094 18.8174 H 1 CYGU 0.4000 7074 27 H10 -10.0902 -6.9675 15.9583 H 1 CYGU 0.4500 7075 28 H11 -10.5309 -6.1175 14.4931 H 1 CYGU 0.4500 7076 29 H12 -8.0426 -4.8394 12.3364 H 1 CYGU 0.1500 7077 30 H13 -9.4420 -4.2993 10.3829 H 1 CYGU 0.1500 7078 31 H14 -12.4404 -2.6155 12.9704 H 1 CYGU 0.1500 7079 32 H15 -11.0383 -3.1319 14.9384 H 1 CYGU 0.1500 7080@<TRIPOS>BOND 7081 1 1 15 1 7082 2 2 12 1 7083 3 2 7 2 7084 4 2 3 1 7085 5 3 9 1 7086 6 3 8 1 7087 7 3 4 1 7088 8 4 24 1 7089 9 4 5 am 7090 10 5 10 am 7091 11 5 6 2 7092 12 6 7 am 7093 13 7 11 am 7094 14 8 20 1 7095 15 8 19 1 7096 16 8 18 1 7097 17 9 23 1 7098 18 9 22 1 7099 19 9 21 1 7100 20 10 26 1 7101 21 10 25 1 7102 22 11 28 1 7103 23 11 27 1 7104 24 12 17 2 7105 25 12 13 1 7106 26 13 29 1 7107 27 13 14 2 7108 28 14 30 1 7109 29 14 15 1 7110 30 15 16 2 7111 31 16 31 1 7112 32 16 17 1 7113 33 17 32 1 7114@<TRIPOS>SUBSTRUCTURE 7115 1 CYGU 1 7116@<TRIPOS>COMMENT 7117COMMENT 4,6-DIAMINO-1-(P-CHLOROPHENYL)-1,2-DIHYDRO-2,2-DIMETHYL-S-T 7118@<TRIPOS>MOLECULE 7119DABHAP 7120 34 35 1 0 0 7121SMALL 7122USER_CHARGES 7123@<TRIPOS>ATOM 7124 1 C1 -8.0187 -7.6751 13.3460 C.2 1 DABH 0.1000 7125 2 C2 -6.7736 -7.1913 13.7626 C.2 1 DABH -0.1500 7126 3 C3 -6.6797 -6.2325 14.7745 C.2 1 DABH -0.1500 7127 4 C4 -7.8436 -5.7851 15.4011 C.2 1 DABH -0.0090 7128 5 C5 -9.0900 -6.3026 15.0422 C.2 1 DABH -0.1500 7129 6 C6 -9.1673 -7.2614 14.0293 C.2 1 DABH -0.1500 7130 7 N7 -8.0913 -8.7190 12.4181 N.3 1 DABH -0.9000 7131 8 S8 -7.7546 -4.5393 16.6739 S.1 1 DABH 1.4970 7132 9 O9 -6.4305 -3.9502 16.6171 O.2 1 DABH -0.6500 7133 10 O10 -8.2055 -5.1937 17.8862 O.2 1 DABH -0.6500 7134 11 N11 -8.8593 -3.4349 16.2477 N.2 1 DABH -0.6380 7135 12 C12 -8.7500 -2.6489 15.2239 C.2 1 DABH 0.4856 7136 13 C13 -7.6502 -2.5720 14.2239 C.2 1 DABH -0.1356 7137 14 C14 -7.7843 -1.6851 13.2210 C.2 1 DABH 0.2477 7138 15 N15 -8.8658 -0.8373 13.0531 N.2 1 DABH -0.6210 7139 16 C16 -9.8114 -0.9006 13.9441 C.2 1 DABH 0.4390 7140 17 N17 -9.7761 -1.7683 15.0007 N.3 1 DABH -0.5000 7141 18 O18 -6.7386 -1.6464 12.3046 O.3 1 DABH -0.3567 7142 19 C19 -6.8708 -0.6400 11.3062 C.3 1 DABH 0.2800 7143 20 C20 -11.0025 0.0091 13.8065 C.3 1 DABH 0.0610 7144 21 H2 -5.8617 -7.5610 13.2998 H 1 DABH 0.1500 7145 22 H3 -5.7029 -5.8580 15.0719 H 1 DABH 0.1500 7146 23 H5 -9.9931 -5.9846 15.5575 H 1 DABH 0.1500 7147 24 H6 -10.1350 -7.6887 13.7780 H 1 DABH 0.1500 7148 25 H7 -7.3126 -8.7513 11.7674 H 1 DABH 0.4000 7149 26 H71 -8.9885 -8.7990 11.9501 H 1 DABH 0.4000 7150 27 H13 -6.7702 -3.1917 14.2948 H 1 DABH 0.1500 7151 28 H17 -10.5310 -1.7774 15.6730 H 1 DABH 0.4000 7152 29 H19 -7.7529 -0.8180 10.6819 H 1 DABH 0.0000 7153 30 H191 -5.9884 -0.6904 10.6613 H 1 DABH 0.0000 7154 31 H192 -6.9025 0.3589 11.7544 H 1 DABH 0.0000 7155 32 H20 -10.8696 0.6966 12.9668 H 1 DABH 0.0000 7156 33 H201 -11.1285 0.5869 14.7265 H 1 DABH 0.0000 7157 34 H202 -11.8993 -0.5938 13.6383 H 1 DABH 0.0000 7158@<TRIPOS>BOND 7159 1 1 2 2 7160 2 1 6 1 7161 3 1 7 1 7162 4 2 3 1 7163 5 2 21 1 7164 6 3 4 2 7165 7 3 22 1 7166 8 4 5 1 7167 9 4 8 1 7168 10 5 6 2 7169 11 5 23 1 7170 12 6 24 1 7171 13 7 25 1 7172 14 7 26 1 7173 15 8 9 2 7174 16 8 10 2 7175 17 8 11 1 7176 18 11 12 2 7177 19 12 13 1 7178 20 12 17 am 7179 21 13 14 2 7180 22 13 27 1 7181 23 14 15 1 7182 24 14 18 1 7183 25 15 16 2 7184 26 16 17 am 7185 27 16 20 1 7186 28 17 28 1 7187 29 18 19 1 7188 30 19 29 1 7189 31 19 30 1 7190 32 19 31 1 7191 33 20 32 1 7192 34 20 33 1 7193 35 20 34 1 7194@<TRIPOS>SUBSTRUCTURE 7195 1 DABH 1 7196@<TRIPOS>COMMENT 7197COMMENT N-1--(6-METHOXY-2-METHYL-4-PYRIMIDINIUMYL)-SULFANILAMIDE MO 7198@<TRIPOS>MOLECULE 7199DABLIB 7200 20 22 1 0 0 7201SMALL 7202USER_CHARGES 7203@<TRIPOS>ATOM 7204 1 C1 -9.6439 -3.8111 15.5442 C.3 1 UNCH -0.1950 7205 2 C2 -10.4429 -4.2337 14.3550 C.3 1 UNCH 0.1900 7206 3 C3 -8.8840 -4.8330 16.3097 C.3 1 UNCH 0.4634 7207 4 F1 -8.8840 -4.8064 17.6847 F 1 UNCH -0.2317 7208 5 F2 -8.8840 -6.1531 15.9240 F 1 UNCH -0.2317 7209 6 H1 -10.1575 -3.0599 16.1320 H 1 UNCH 0.1000 7210 7 H2 -11.1032 -3.4099 14.0575 H 1 UNCH 0.0000 7211 8 C1B -8.1242 -3.8111 15.5442 C.3 1 UNCH -0.1950 7212 9 C1J -9.6439 -4.6563 13.1658 C.3 1 UNCH -0.1950 7213 10 H2J -11.1032 -5.0575 14.6525 H 1 UNCH 0.0000 7214 11 C2H -7.3251 -4.2337 14.3550 C.3 1 UNCH 0.1900 7215 12 H1B -7.6105 -3.0599 16.1320 H 1 UNCH 0.1000 7216 13 C1H -8.1242 -4.6563 13.1658 C.3 1 UNCH -0.1950 7217 14 C3H -8.8840 -3.6344 12.4003 C.3 1 UNCH 0.4634 7218 15 H1J -10.1575 -5.4075 12.5780 H 1 UNCH 0.1000 7219 16 H2H -6.6648 -5.0575 14.6525 H 1 UNCH 0.0000 7220 17 H2B -6.6648 -3.4099 14.0575 H 1 UNCH 0.0000 7221 18 H1H -7.6105 -5.4075 12.5780 H 1 UNCH 0.1000 7222 19 F1H -8.8840 -3.6610 11.0253 F 1 UNCH -0.2317 7223 20 F2H -8.8840 -2.3143 12.7860 F 1 UNCH -0.2317 7224@<TRIPOS>BOND 7225 1 1 2 1 7226 2 1 3 1 7227 3 1 6 1 7228 4 1 8 1 7229 5 2 7 1 7230 6 2 9 1 7231 7 2 10 1 7232 8 3 4 1 7233 9 3 5 1 7234 10 3 8 1 7235 11 8 11 1 7236 12 8 12 1 7237 13 9 13 1 7238 14 9 14 1 7239 15 9 15 1 7240 16 11 13 1 7241 17 11 16 1 7242 18 11 17 1 7243 19 13 14 1 7244 20 13 18 1 7245 21 14 19 1 7246 22 14 20 1 7247@<TRIPOS>SUBSTRUCTURE 7248 1 UNCH 1 7249@<TRIPOS>COMMENT 7250COMMENT ANTI-4,4,8,8-TETRAFLUOROTRICYCLO(5.1.0.0-3,5-)OCTANE (FOR S 7251@<TRIPOS>MOLECULE 7252DACSAB 7253 31 32 1 0 0 7254SMALL 7255USER_CHARGES 7256@<TRIPOS>ATOM 7257 1 F1 4.0408 -2.1803 6.8379 F 1 DACL -0.3290 7258 2 O11 4.6238 -1.3311 4.5420 O.2 1 DACL -0.7000 7259 3 O1 3.2670 -3.5212 4.9114 O.3 1 DACL -0.5512 7260 4 P2 3.5566 -1.9957 5.3552 P 1 DACL 1.5681 7261 5 N3 2.0798 -1.2867 5.4513 N.3 1 DACL -0.8079 7262 6 C4 1.0743 -2.0431 6.1891 C.3 1 DACL 0.2700 7263 7 C5 0.9576 -3.4634 5.6237 C.3 1 DACL 0.0000 7264 8 C6 2.2868 -4.2061 5.6702 C.3 1 DACL 0.2800 7265 9 C7 2.0606 0.1671 5.6657 C.3 1 DACL 0.4135 7266 10 C8 0.7920 0.8182 5.0896 C.3 1 DACL 0.0000 7267 11 C9 2.3699 0.5904 7.0955 C.2 1 DACL -0.1435 7268 12 C10 1.3748 0.7184 8.0778 C.2 1 DACL -0.1500 7269 13 C11 1.7008 1.0978 9.3824 C.2 1 DACL -0.1500 7270 14 C12 3.0256 1.3525 9.7266 C.2 1 DACL -0.1500 7271 15 C13 4.0264 1.2281 8.7675 C.2 1 DACL -0.1500 7272 16 C14 3.7020 0.8503 7.4631 C.2 1 DACL -0.1500 7273 17 H31 2.6416 -4.3212 6.7001 H 1 DACL 0.0000 7274 18 H32 2.1697 -5.2074 5.2445 H 1 DACL 0.0000 7275 19 H41 1.3369 -2.1031 7.2517 H 1 DACL 0.0000 7276 20 H42 0.0842 -1.5832 6.1169 H 1 DACL 0.0000 7277 21 H51 0.2048 -4.0219 6.1911 H 1 DACL 0.0000 7278 22 H52 0.6109 -3.4043 4.5842 H 1 DACL 0.0000 7279 23 H7 2.8598 0.5889 5.0397 H 1 DACL 0.0000 7280 24 H81 -0.1233 0.5281 5.6134 H 1 DACL 0.0000 7281 25 H82 0.6687 0.5516 4.0336 H 1 DACL 0.0000 7282 26 H83 0.8643 1.9108 5.1461 H 1 DACL 0.0000 7283 27 H10 0.3320 0.5206 7.8446 H 1 DACL 0.1500 7284 28 H11 0.9188 1.1936 10.1314 H 1 DACL 0.1500 7285 29 H12 3.2786 1.6466 10.7417 H 1 DACL 0.1500 7286 30 H13 5.0624 1.4234 9.0326 H 1 DACL 0.1500 7287 31 H14 4.5043 0.7587 6.7318 H 1 DACL 0.1500 7288@<TRIPOS>BOND 7289 1 1 4 1 7290 2 2 4 2 7291 3 3 4 1 7292 4 3 8 1 7293 5 4 5 1 7294 6 5 6 1 7295 7 5 9 1 7296 8 6 7 1 7297 9 6 19 1 7298 10 6 20 1 7299 11 7 8 1 7300 12 7 21 1 7301 13 7 22 1 7302 14 8 17 1 7303 15 8 18 1 7304 16 9 10 1 7305 17 9 11 1 7306 18 9 23 1 7307 19 10 24 1 7308 20 10 25 1 7309 21 10 26 1 7310 22 11 12 2 7311 23 11 16 1 7312 24 12 13 1 7313 25 12 27 1 7314 26 13 14 2 7315 27 13 28 1 7316 28 14 15 1 7317 29 14 29 1 7318 30 15 16 2 7319 31 15 30 1 7320 32 16 31 1 7321@<TRIPOS>SUBSTRUCTURE 7322 1 DACL 1 7323@<TRIPOS>COMMENT 7324COMMENT 2(S)-FLUORO-2-OXO-3-((S)-ALPHA-METHYLBENZYL)-1,3,2-OXAZAPHO 7325@<TRIPOS>MOLECULE 7326DACYIP 7327 35 35 1 0 0 7328SMALL 7329USER_CHARGES 7330@<TRIPOS>ATOM 7331 1 S9 -10.8981 -2.1527 14.3550 S.2 1 UNCH -0.6773 7332 2 P1 -9.3411 -3.3444 14.3550 P 1 UNCH 1.0072 7333 3 N7 -7.8483 -2.5926 14.3550 N.3 1 UNCH -0.8079 7334 4 C2 -9.3982 -4.7568 15.5540 C.3 1 UNCH -0.0310 7335 5 C3 -10.0212 -5.5847 14.3549 C.3 1 UNCH 0.0000 7336 6 C4 -10.3856 -4.6108 16.7207 C.3 1 UNCH 0.0000 7337 7 C5 -8.0576 -5.2422 16.1139 C.3 1 UNCH 0.0000 7338 8 C6 -9.7856 -7.0927 14.3549 C.3 1 UNCH 0.0000 7339 9 C8 -7.5106 -1.8009 15.5413 C.3 1 UNCH 0.2700 7340 10 H31 -11.1189 -5.4715 14.3549 H 1 UNCH 0.0000 7341 11 H41 -11.3956 -4.3633 16.3819 H 1 UNCH 0.0000 7342 12 H42 -10.4587 -5.5456 17.2876 H 1 UNCH 0.0000 7343 13 H43 -10.0580 -3.8225 17.4067 H 1 UNCH 0.0000 7344 14 H51 -7.2747 -5.3035 15.3602 H 1 UNCH 0.0000 7345 15 H52 -7.6957 -4.5703 16.8983 H 1 UNCH 0.0000 7346 16 H53 -8.1597 -6.2349 16.5660 H 1 UNCH 0.0000 7347 17 H61 -8.7206 -7.3424 14.3549 H 1 UNCH 0.0000 7348 18 H62 -10.2397 -7.5513 13.4704 H 1 UNCH 0.0000 7349 19 H81 -6.4429 -1.5565 15.5565 H 1 UNCH 0.0000 7350 20 H82 -7.7212 -2.3599 16.4564 H 1 UNCH 0.0000 7351 21 H83 -8.0845 -0.8690 15.5851 H 1 UNCH 0.0000 7352 22 C2G -9.3982 -4.7568 13.1559 C.3 1 UNCH -0.0310 7353 23 C8G -7.5106 -1.8008 13.1687 C.3 1 UNCH 0.2700 7354 24 H62G -10.2397 -7.5513 15.2394 H 1 UNCH 0.0000 7355 25 C4G -10.3856 -4.6107 11.9892 C.3 1 UNCH 0.0000 7356 26 C5G -8.0576 -5.2421 12.5960 C.3 1 UNCH 0.0000 7357 27 H81G -6.4429 -1.5564 13.1535 H 1 UNCH 0.0000 7358 28 H82G -7.7212 -2.3598 12.2536 H 1 UNCH 0.0000 7359 29 H83G -8.0845 -0.8690 13.1249 H 1 UNCH 0.0000 7360 30 H41G -11.3956 -4.3632 12.3280 H 1 UNCH 0.0000 7361 31 H42G -10.4587 -5.5455 11.4222 H 1 UNCH 0.0000 7362 32 H43G -10.0580 -3.8224 11.3032 H 1 UNCH 0.0000 7363 33 H51G -7.2747 -5.3034 13.3496 H 1 UNCH 0.0000 7364 34 H52G -7.6957 -4.5701 11.8116 H 1 UNCH 0.0000 7365 35 H53G -8.1597 -6.2348 12.1438 H 1 UNCH 0.0000 7366@<TRIPOS>BOND 7367 1 1 2 2 7368 2 2 3 1 7369 3 2 4 1 7370 4 2 22 1 7371 5 3 9 1 7372 6 3 23 1 7373 7 4 5 1 7374 8 4 6 1 7375 9 4 7 1 7376 10 5 8 1 7377 11 5 10 1 7378 12 5 22 1 7379 13 6 11 1 7380 14 6 12 1 7381 15 6 13 1 7382 16 7 14 1 7383 17 7 15 1 7384 18 7 16 1 7385 19 8 17 1 7386 20 8 18 1 7387 21 8 24 1 7388 22 9 19 1 7389 23 9 20 1 7390 24 9 21 1 7391 25 22 25 1 7392 26 22 26 1 7393 27 23 27 1 7394 28 23 28 1 7395 29 23 29 1 7396 30 25 30 1 7397 31 25 31 1 7398 32 25 32 1 7399 33 26 33 1 7400 34 26 34 1 7401 35 26 35 1 7402@<TRIPOS>SUBSTRUCTURE 7403 1 UNCH 1 7404@<TRIPOS>COMMENT 7405COMMENT 1-DIMETHYLAMINO-2,2,3,4,4-PENTAMETHYL-1LAMBDA-5--PHOSPHETAN 7406@<TRIPOS>MOLECULE 7407DADDAN 7408 32 34 1 0 0 7409SMALL 7410USER_CHARGES 7411@<TRIPOS>ATOM 7412 1 O10 -6.8341 -3.2079 13.5407 O.3 1 UNCH -0.4300 7413 2 O11 -7.1703 -4.1615 11.4702 O.2 1 UNCH -0.5700 7414 3 O14 -7.2166 -5.5541 16.2646 O.2 1 UNCH -0.5700 7415 4 O15 -8.7818 -4.7209 14.8023 O.3 1 UNCH -0.4300 7416 5 N4 -10.9957 -2.3838 14.8349 N.3 1 UNCH -0.8100 7417 6 C1 -9.0176 -2.2015 13.5125 C.2 1 UNCH -0.2764 7418 7 C2 -10.0614 -2.1332 12.6785 C.2 1 UNCH -0.2882 7419 8 C3 -11.3532 -2.2394 13.4113 C.3 1 UNCH 0.4082 7420 9 C5 -11.4487 -3.6599 15.4034 C.3 1 UNCH 0.2700 7421 10 C6 -10.3881 -4.0020 16.4368 C.3 1 UNCH 0.0000 7422 11 C7 -9.1057 -3.6452 15.7043 C.3 1 UNCH 0.2800 7423 12 C8 -9.4992 -2.3721 14.9203 C.3 1 UNCH 0.4082 7424 13 C9 -7.5768 -2.0489 13.1515 C.3 1 UNCH 0.4182 7425 14 C11 -6.7648 -4.2103 12.6222 C.2 1 UNCH 0.6590 7426 15 C12 -6.1644 -5.4433 13.2534 C.3 1 UNCH 0.0610 7427 16 C13 -7.2367 -6.2628 13.9548 C.3 1 UNCH 0.0610 7428 17 C14 -7.7401 -5.5138 15.1613 C.2 1 UNCH 0.6590 7429 18 H2 -9.9976 -1.9937 11.6085 H 1 UNCH 0.1500 7430 19 H7 -8.2838 -3.4317 16.3970 H 1 UNCH 0.0000 7431 20 H8 -9.2282 -1.4887 15.5125 H 1 UNCH 0.0000 7432 21 H31 -11.9471 -3.0731 13.0208 H 1 UNCH 0.0000 7433 22 H32 -11.9334 -1.3203 13.2773 H 1 UNCH 0.0000 7434 23 H51 -12.4391 -3.5601 15.8575 H 1 UNCH 0.0000 7435 24 H52 -11.4927 -4.4619 14.6551 H 1 UNCH 0.0000 7436 25 H61 -10.5091 -3.3776 17.3300 H 1 UNCH 0.0000 7437 26 H62 -10.4369 -5.0560 16.7265 H 1 UNCH 0.0000 7438 27 H91 -7.4382 -1.8272 12.0864 H 1 UNCH 0.0000 7439 28 H92 -7.1570 -1.1987 13.7003 H 1 UNCH 0.0000 7440 29 H121 -5.6942 -6.0323 12.4580 H 1 UNCH 0.0000 7441 30 H122 -5.3628 -5.1434 13.9385 H 1 UNCH 0.0000 7442 31 H131 -8.0767 -6.4933 13.2894 H 1 UNCH 0.0000 7443 32 H132 -6.8299 -7.2207 14.2970 H 1 UNCH 0.0000 7444@<TRIPOS>BOND 7445 1 1 13 1 7446 2 1 14 1 7447 3 2 14 2 7448 4 3 17 2 7449 5 4 11 1 7450 6 4 17 1 7451 7 5 8 1 7452 8 5 9 1 7453 9 5 12 1 7454 10 6 7 2 7455 11 6 12 1 7456 12 6 13 1 7457 13 7 8 1 7458 14 7 18 1 7459 15 8 21 1 7460 16 8 22 1 7461 17 9 10 1 7462 18 9 23 1 7463 19 9 24 1 7464 20 10 11 1 7465 21 10 25 1 7466 22 10 26 1 7467 23 11 12 1 7468 24 11 19 1 7469 25 12 20 1 7470 26 13 27 1 7471 27 13 28 1 7472 28 14 15 1 7473 29 15 16 1 7474 30 15 29 1 7475 31 15 30 1 7476 32 16 17 1 7477 33 16 31 1 7478 34 16 32 1 7479@<TRIPOS>SUBSTRUCTURE 7480 1 UNCH 1 7481@<TRIPOS>COMMENT 7482COMMENT (+)-7-METHYL-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZINE-1,8-DIYL SU 7483@<TRIPOS>MOLECULE 7484DADLAV 7485 19 19 1 0 0 7486SMALL 7487USER_CHARGES 7488@<TRIPOS>ATOM 7489 1 O1 -11.2662 -4.8811 16.2773 O.2 1 DADG -0.5700 7490 2 O2 -8.3476 -5.5883 11.9040 O.2 1 DADG -0.5700 7491 3 N1 -8.9503 -4.6365 16.2933 N.3 1 DADG -0.5390 7492 4 N2 -10.9942 -4.9719 13.3328 N.3 1 DADG -0.9000 7493 5 C1 -10.1907 -4.7861 15.7157 C.2 1 DADG 0.6156 7494 6 C2 -9.9603 -4.8380 14.2292 C.2 1 DADG 0.1144 7495 7 C3 -8.6276 -4.7455 14.0839 C.2 1 DADG 0.0144 7496 8 C4 -7.9621 -4.6250 15.3581 C.2 1 DADG 0.1090 7497 9 C5 -8.0070 -4.7526 12.7429 C.2 1 DADG 0.4946 7498 10 C6 -6.9732 -3.7061 12.4229 C.3 1 DADG 0.0610 7499 11 C7 -6.6666 -4.5519 15.6637 C.2 1 DADG -0.3000 7500 12 H1 -8.8270 -4.5962 17.2942 H 1 DADG 0.3700 7501 13 H2 -10.6975 -5.4424 12.4755 H 1 DADG 0.4000 7502 14 H3 -11.8077 -5.4118 13.7646 H 1 DADG 0.4000 7503 15 H4 -6.3344 -4.4793 16.6950 H 1 DADG 0.1500 7504 16 H5 -5.8887 -4.5774 14.9090 H 1 DADG 0.1500 7505 17 H6 -7.0247 -2.8693 13.1246 H 1 DADG 0.0000 7506 18 H7 -7.1673 -3.3098 11.4219 H 1 DADG 0.0000 7507 19 H8 -5.9770 -4.1538 12.4548 H 1 DADG 0.0000 7508@<TRIPOS>BOND 7509 1 1 5 2 7510 2 2 9 2 7511 3 3 5 am 7512 4 3 8 1 7513 5 3 12 1 7514 6 4 6 1 7515 7 4 13 1 7516 8 4 14 1 7517 9 5 6 1 7518 10 6 7 2 7519 11 7 8 1 7520 12 7 9 1 7521 13 8 11 2 7522 14 9 10 1 7523 15 10 17 1 7524 16 10 18 1 7525 17 10 19 1 7526 18 11 15 1 7527 19 11 16 1 7528@<TRIPOS>SUBSTRUCTURE 7529 1 DADG 1 7530@<TRIPOS>COMMENT 7531COMMENT 4-ACETYL-3-AMINO-5-METHYLENE-CDELTA-3--PYRROLIN-2-ONE 7532@<TRIPOS>MOLECULE 7533DADLEZ 7534 19 19 1 0 0 7535SMALL 7536USER_CHARGES 7537@<TRIPOS>ATOM 7538 1 O1 -8.8268 -2.8771 13.2158 O.3 1 DADL -0.2267 7539 2 C1 -8.1312 -2.5808 14.3505 C.2 1 DADL 0.5856 7540 3 C2 -8.2188 -3.6592 15.3571 C.2 1 DADL 0.1144 7541 4 C3 -9.0234 -4.5519 14.7907 C.2 1 DADL 0.0144 7542 5 C4 -9.4223 -4.1039 13.4961 C.2 1 DADL 0.0767 7543 6 N1 -7.5016 -1.4656 14.4726 N.2 1 DADL -0.8500 7544 7 N2 -7.5706 -3.5896 16.5649 N.3 1 DADL -0.9000 7545 8 C5 -9.3793 -5.8117 15.4725 C.2 1 DADL 0.4946 7546 9 O2 -9.7559 -5.7983 16.6453 O.2 1 DADL -0.5700 7547 10 C6 -10.2658 -4.6693 12.6281 C.2 1 DADL -0.3000 7548 11 C7 -9.2496 -7.1037 14.7104 C.3 1 DADL 0.0610 7549 12 H1 -8.6270 -6.9791 13.8204 H 1 DADL 0.0000 7550 13 H2 -8.7659 -7.8468 15.3511 H 1 DADL 0.0000 7551 14 H3 -10.2414 -7.4575 14.4189 H 1 DADL 0.0000 7552 15 H4 -8.0731 -4.0867 17.3019 H 1 DADL 0.4000 7553 16 H5 -7.3569 -2.6208 16.8101 H 1 DADL 0.4000 7554 17 H6 -10.7781 -5.6037 12.8245 H 1 DADL 0.1500 7555 18 H7 -10.4803 -4.1831 11.6805 H 1 DADL 0.1500 7556 19 H8 -7.6395 -0.9437 13.6002 H 1 DADL 0.4000 7557@<TRIPOS>BOND 7558 1 1 5 1 7559 2 1 2 1 7560 3 2 6 2 7561 4 2 3 1 7562 5 3 7 1 7563 6 3 4 2 7564 7 4 8 1 7565 8 4 5 1 7566 9 5 10 2 7567 10 6 19 1 7568 11 7 16 1 7569 12 7 15 1 7570 13 8 11 1 7571 14 8 9 2 7572 15 10 18 1 7573 16 10 17 1 7574 17 11 14 1 7575 18 11 13 1 7576 19 11 12 1 7577@<TRIPOS>SUBSTRUCTURE 7578 1 DADL 1 7579@<TRIPOS>COMMENT 7580COMMENT 4-ACETYL-3-AMINO-2-IMINO-5-METHYLENE-2,5-DIHYDROFURAN 7581@<TRIPOS>MOLECULE 7582DAFKIE 7583 22 22 1 0 0 7584SMALL 7585USER_CHARGES 7586@<TRIPOS>ATOM 7587 1 C1 -9.3452 -4.0013 14.3136 C.2 1 UNCH 0.1790 7588 2 C2 -8.2754 -3.1375 14.5654 C.2 1 UNCH -0.1500 7589 3 C3 -7.3271 -2.8707 13.5737 C.2 1 UNCH -0.1500 7590 4 C4 -7.4470 -3.4512 12.3053 C.2 1 UNCH -0.1435 7591 5 C5 -8.5161 -4.3186 12.0518 C.2 1 UNCH -0.1500 7592 6 C6 -9.4620 -4.5827 13.0462 C.2 1 UNCH -0.1500 7593 7 C7 -6.4118 -3.1931 11.2507 C.3 1 UNCH 0.1435 7594 8 C8 -11.6796 -4.6230 17.5657 C.3 1 UNCH 0.3001 7595 9 N1 -10.3068 -4.2366 15.3108 N.2 1 UNCH -0.1790 7596 10 N2 -10.1363 -5.3661 15.8108 N.2 1 UNCH -0.0620 7597 11 N3 -11.0512 -5.6616 16.7796 N.3 1 UNCH -0.6081 7598 12 H2 -8.1795 -2.6757 15.5443 H 1 UNCH 0.1500 7599 13 H3 -6.4967 -2.2053 13.7984 H 1 UNCH 0.1500 7600 14 H5 -8.6223 -4.7931 11.0789 H 1 UNCH 0.1500 7601 15 H6 -10.2951 -5.2493 12.8389 H 1 UNCH 0.1500 7602 16 H71 -5.9831 -2.1915 11.3611 H 1 UNCH 0.0000 7603 17 H72 -5.6085 -3.9324 11.3262 H 1 UNCH 0.0000 7604 18 H73 -6.8519 -3.2490 10.2495 H 1 UNCH 0.0000 7605 19 H81 -12.3420 -5.1039 18.2901 H 1 UNCH 0.0000 7606 20 H82 -10.9115 -4.0572 18.0992 H 1 UNCH 0.0000 7607 21 H83 -12.2731 -3.9686 16.9223 H 1 UNCH 0.0000 7608 22 H31 -10.7857 -6.5062 17.2759 H 1 UNCH 0.3700 7609@<TRIPOS>BOND 7610 1 1 2 2 7611 2 1 6 1 7612 3 1 9 1 7613 4 2 3 1 7614 5 2 12 1 7615 6 3 4 2 7616 7 3 13 1 7617 8 4 5 1 7618 9 4 7 1 7619 10 5 6 2 7620 11 5 14 1 7621 12 6 15 1 7622 13 7 16 1 7623 14 7 17 1 7624 15 7 18 1 7625 16 8 11 1 7626 17 8 19 1 7627 18 8 20 1 7628 19 8 21 1 7629 20 9 10 2 7630 21 10 11 1 7631 22 11 22 1 7632@<TRIPOS>SUBSTRUCTURE 7633 1 UNCH 1 7634@<TRIPOS>COMMENT 7635COMMENT 3-METHYL-1-P-TOLYL-TRIAZENE 7636@<TRIPOS>MOLECULE 7637DAFPUV 7638 11 11 1 0 0 7639SMALL 7640USER_CHARGES 7641@<TRIPOS>ATOM 7642 1 O1 -8.0624 -5.7775 12.4290 O.3 1 DAFN 0.2418 7643 2 O2 -9.6793 -2.8057 15.2592 O.3 1 DAFN -0.5200 7644 3 O3 -9.9812 -2.3104 13.1371 O.2 1 DAFN -0.5200 7645 4 N1 -8.8129 -4.6018 12.4121 N.2 1 DAFN -0.4097 7646 5 N2 -7.6450 -6.0953 13.7187 N.2 1 DAFN -0.4097 7647 6 N3 -9.5446 -3.0314 14.0455 N.2 1 DAFN 0.9610 7648 7 N4 -7.9213 -5.0663 15.8336 N.3 1 DAFN -0.8830 7649 8 C1 -8.8324 -4.2193 13.6927 C.2 1 DAFN 0.3678 7650 9 C2 -8.1205 -5.1246 14.4998 C.2 1 DAFN 0.3718 7651 10 H1 -7.5544 -5.8844 16.3116 H 1 DAFN 0.4000 7652 11 H2 -8.4667 -4.4448 16.4296 H 1 DAFN 0.4000 7653@<TRIPOS>BOND 7654 1 1 4 1 7655 2 1 5 1 7656 3 2 6 1 7657 4 3 6 2 7658 5 4 8 2 7659 6 5 9 2 7660 7 6 8 am 7661 8 7 9 am 7662 9 7 10 1 7663 10 7 11 1 7664 11 8 9 1 7665@<TRIPOS>SUBSTRUCTURE 7666 1 DAFN 1 7667@<TRIPOS>COMMENT 7668COMMENT 3-AMINO-4-NITROFURAZANE (AT -120 DEG.C) 7669@<TRIPOS>MOLECULE 7670DAGTUA 7671 26 25 1 0 0 7672SMALL 7673USER_CHARGES 7674@<TRIPOS>ATOM 7675 1 S1 -10.5926 -4.3934 15.8428 S.1 1 UNCH 1.3328 7676 2 S2 -7.7405 -6.1904 14.4217 S.1 1 UNCH 1.3328 7677 3 O1 -7.4152 -3.7047 13.8781 O.3 1 UNCH -0.1970 7678 4 O2 -6.3612 -6.3083 14.8582 O.2 1 UNCH -0.6500 7679 5 O3 -9.8604 -3.1117 13.7450 O.3 1 UNCH -0.1970 7680 6 O4 -11.9851 -4.3224 15.4391 O.2 1 UNCH -0.6500 7681 7 O5 -10.1347 -5.4191 16.7566 O.2 1 UNCH -0.6500 7682 8 O6 -8.7482 -7.1233 14.8811 O.2 1 UNCH -0.6500 7683 9 N1 -8.2600 -4.5431 14.7011 N.3 1 UNCH -0.2210 7684 10 N2 -9.6064 -4.3779 14.3976 N.3 1 UNCH -0.2210 7685 11 C1 -10.1714 -2.8268 16.5850 C.3 1 UNCH 0.1052 7686 12 C2 -7.7454 -6.2739 12.6397 C.3 1 UNCH 0.1052 7687 13 C3 -6.5286 -2.9940 14.7373 C.3 1 UNCH 0.2800 7688 14 C4 -10.6193 -3.3675 12.5668 C.3 1 UNCH 0.2800 7689 15 H1 -9.1013 -2.8021 16.7941 H 1 UNCH 0.0000 7690 16 H2 -10.4688 -2.0106 15.9256 H 1 UNCH 0.0000 7691 17 H3 -10.7249 -2.7493 17.5242 H 1 UNCH 0.0000 7692 18 H4 -8.7517 -6.0714 12.2712 H 1 UNCH 0.0000 7693 19 H5 -7.4551 -7.2892 12.3580 H 1 UNCH 0.0000 7694 20 H6 -7.0208 -5.5681 12.2320 H 1 UNCH 0.0000 7695 21 H7 -5.8544 -2.3994 14.1152 H 1 UNCH 0.0000 7696 22 H8 -7.0933 -2.3164 15.3844 H 1 UNCH 0.0000 7697 23 H9 -5.9299 -3.6810 15.3420 H 1 UNCH 0.0000 7698 24 H10 -10.8574 -2.4083 12.0995 H 1 UNCH 0.0000 7699 25 H11 -10.0313 -3.9618 11.8614 H 1 UNCH 0.0000 7700 26 H12 -11.5551 -3.8814 12.8042 H 1 UNCH 0.0000 7701@<TRIPOS>BOND 7702 1 1 6 2 7703 2 1 7 2 7704 3 1 10 1 7705 4 1 11 1 7706 5 2 4 2 7707 6 2 8 2 7708 7 2 9 1 7709 8 2 12 1 7710 9 3 9 1 7711 10 3 13 1 7712 11 5 10 1 7713 12 5 14 1 7714 13 9 10 1 7715 14 11 15 1 7716 15 11 16 1 7717 16 11 17 1 7718 17 12 18 1 7719 18 12 19 1 7720 19 12 20 1 7721 20 13 21 1 7722 21 13 22 1 7723 22 13 23 1 7724 23 14 24 1 7725 24 14 25 1 7726 25 14 26 1 7727@<TRIPOS>SUBSTRUCTURE 7728 1 UNCH 1 7729@<TRIPOS>COMMENT 7730COMMENT 1,2-DIMESYL-1,2-DIMETHOXY-HYDRAZINE (AT -150 DEG.C) 7731@<TRIPOS>MOLECULE 7732DAHBAP 7733 23 23 1 0 0 7734SMALL 7735USER_CHARGES 7736@<TRIPOS>ATOM 7737 1 O1 -8.5862 -5.5171 15.9336 O.3 1 UNCH -0.4355 7738 2 O2 -6.0296 -6.0352 15.1908 O.2 1 UNCH -0.5700 7739 3 O3 -10.1509 -2.2350 15.4694 O.2 1 UNCH -0.5700 7740 4 N1 -7.9138 -4.7385 14.9675 N.3 1 UNCH -0.1335 7741 5 N2 -10.9897 -4.1224 14.4391 N.3 1 UNCH -0.6602 7742 6 C6 -8.5661 -3.6403 14.4631 C.2 1 UNCH 0.1234 7743 7 C5 -7.9244 -2.8237 13.6094 C.2 1 UNCH -0.1500 7744 8 C4 -6.5633 -3.1194 13.2161 C.2 1 UNCH -0.1500 7745 9 C3 -5.9176 -4.1847 13.7144 C.2 1 UNCH -0.1356 7746 10 C2 -6.6083 -5.0762 14.6864 C.2 1 UNCH 0.6156 7747 11 C7 -9.9607 -3.2838 14.8514 C.2 1 UNCH 0.6156 7748 12 C8 -12.3269 -3.8800 14.9520 C.3 1 UNCH 0.3001 7749 13 C9 -10.8069 -5.3614 13.6968 C.3 1 UNCH 0.3001 7750 14 H3 -8.4003 -1.9325 13.2101 H 1 UNCH 0.1500 7751 15 H4 -6.0767 -2.4495 12.5135 H 1 UNCH 0.1500 7752 16 H5 -4.8976 -4.4355 13.4547 H 1 UNCH 0.1500 7753 17 H1 -7.8651 -6.1000 16.2518 H 1 UNCH 0.4000 7754 18 H81 -12.5761 -4.6719 15.6647 H 1 UNCH 0.0000 7755 19 H82 -12.4095 -2.9143 15.4572 H 1 UNCH 0.0000 7756 20 H83 -13.0365 -3.9017 14.1196 H 1 UNCH 0.0000 7757 21 H91 -9.8679 -5.3745 13.1405 H 1 UNCH 0.0000 7758 22 H92 -10.8270 -6.1985 14.4004 H 1 UNCH 0.0000 7759 23 H93 -11.6264 -5.4720 12.9801 H 1 UNCH 0.0000 7760@<TRIPOS>BOND 7761 1 1 4 1 7762 2 1 17 1 7763 3 2 10 2 7764 4 3 11 2 7765 5 4 6 1 7766 6 4 10 am 7767 7 5 11 am 7768 8 5 12 1 7769 9 5 13 1 7770 10 6 7 2 7771 11 6 11 1 7772 12 7 8 1 7773 13 7 14 1 7774 14 8 9 2 7775 15 8 15 1 7776 16 9 10 1 7777 17 9 16 1 7778 18 12 18 1 7779 19 12 19 1 7780 20 12 20 1 7781 21 13 21 1 7782 22 13 22 1 7783 23 13 23 1 7784@<TRIPOS>SUBSTRUCTURE 7785 1 UNCH 1 7786@<TRIPOS>COMMENT 7787COMMENT N,N-DIMETHYL-1-HYDROXY-2(1H)-PYRIDINONE-6-CARBOXAMIDE 7788@<TRIPOS>MOLECULE 7789DAHNAB 7790 26 25 1 0 0 7791SMALL 7792USER_CHARGES 7793@<TRIPOS>ATOM 7794 1 SI1 -8.2809 -2.4716 15.7576 SI 1 UNCH 0.6116 7795 2 CL1 -10.0801 -1.4752 15.8191 CL 1 UNCH -0.3701 7796 3 C1 -6.9370 -1.2158 15.4848 C.3 1 UNCH -0.0805 7797 4 C2 -8.3450 -3.6880 14.3082 C.3 1 UNCH -0.0805 7798 5 C3 -8.0517 -3.3637 17.3705 C.3 1 UNCH -0.0805 7799 6 H11 -6.9111 -0.4836 16.2977 H 1 UNCH 0.0000 7800 7 H12 -7.0896 -0.6731 14.5468 H 1 UNCH 0.0000 7801 8 H13 -5.9563 -1.6989 15.4370 H 1 UNCH 0.0000 7802 9 H21 -7.3538 -4.1512 14.2299 H 1 UNCH 0.0000 7803 10 H22 -8.4876 -3.1024 13.3915 H 1 UNCH 0.0000 7804 11 H31 -8.8743 -4.0599 17.5599 H 1 UNCH 0.0000 7805 12 H32 -7.1202 -3.9380 17.3696 H 1 UNCH 0.0000 7806 13 H33 -8.0098 -2.6593 18.2070 H 1 UNCH 0.0000 7807 14 C2A -9.4230 -4.7793 14.4018 C.3 1 UNCH -0.0805 7808 15 SI1A -9.4872 -5.9957 12.9524 SI 1 UNCH 0.6116 7809 16 H21A -10.4142 -4.3161 14.4801 H 1 UNCH 0.0000 7810 17 H22A -9.2805 -5.3649 15.3184 H 1 UNCH 0.0000 7811 18 CL1A -7.6879 -6.9921 12.8908 CL 1 UNCH -0.3701 7812 19 C1A -10.8311 -7.2516 13.2252 C.3 1 UNCH -0.0805 7813 20 C3A -9.7164 -5.1036 11.3395 C.3 1 UNCH -0.0805 7814 21 H11A -10.8569 -7.9837 12.4123 H 1 UNCH 0.0000 7815 22 H12A -10.6785 -7.7942 14.1632 H 1 UNCH 0.0000 7816 23 H13A -11.8118 -6.7684 13.2730 H 1 UNCH 0.0000 7817 24 H31A -8.8937 -4.4074 11.1501 H 1 UNCH 0.0000 7818 25 H32A -10.6478 -4.5293 11.3404 H 1 UNCH 0.0000 7819 26 H33A -9.7582 -5.8080 10.5030 H 1 UNCH 0.0000 7820@<TRIPOS>BOND 7821 1 1 2 1 7822 2 1 3 1 7823 3 1 4 1 7824 4 1 5 1 7825 5 3 6 1 7826 6 3 7 1 7827 7 3 8 1 7828 8 4 9 1 7829 9 4 10 1 7830 10 4 14 1 7831 11 5 11 1 7832 12 5 12 1 7833 13 5 13 1 7834 14 14 15 1 7835 15 14 16 1 7836 16 14 17 1 7837 17 15 18 1 7838 18 15 19 1 7839 19 15 20 1 7840 20 19 21 1 7841 21 19 22 1 7842 22 19 23 1 7843 23 20 24 1 7844 24 20 25 1 7845 25 20 26 1 7846@<TRIPOS>SUBSTRUCTURE 7847 1 UNCH 1 7848@<TRIPOS>COMMENT 7849COMMENT 2,5-DICHLORO-2,5-DIMETHYL-2,5-DISILAHEXANE (AT 150 DEG.K) 7850@<TRIPOS>MOLECULE 7851DAJXER 7852 31 34 1 0 0 7853SMALL 7854USER_CHARGES 7855@<TRIPOS>ATOM 7856 1 N1 -9.2518 -4.1911 15.5587 N.3 1 UNCH -0.5851 7857 2 C2 -10.1230 -3.1483 15.7953 C.2 1 UNCH 0.6900 7858 3 O1 -10.9745 -3.1704 16.6829 O.2 1 UNCH -0.5700 7859 4 N3 -10.0181 -2.0506 14.9919 N.3 1 UNCH -0.4900 7860 5 C4 -9.3495 -1.9141 13.7980 C.2 1 UNCH 0.5770 7861 6 O2 -9.5032 -0.8755 13.1464 O.2 1 UNCH -0.5700 7862 7 C5 -8.4111 -3.0801 13.4019 C.3 1 UNCH 0.0530 7863 8 C6 -8.2806 -4.2268 14.4361 C.3 1 UNCH 0.2250 7864 9 C7 -7.0267 -2.5514 12.9905 C.3 1 UNCH 0.0000 7865 10 N11 -9.7876 -6.0135 13.4396 N.3 1 UNCH -0.6641 7866 11 C21 -10.7630 -5.2509 12.8702 C.2 1 UNCH 0.4400 7867 12 N31 -10.4210 -4.1586 12.2623 N.2 1 UNCH -0.7370 7868 13 C41 -8.9483 -4.0968 12.3632 C.3 1 UNCH 0.2870 7869 14 C51 -8.5659 -5.2649 13.3167 C.3 1 UNCH 0.2450 7870 15 C8 -9.3781 -5.4015 16.3669 C.3 1 UNCH 0.3001 7871 16 C9 -10.4230 -6.3613 15.8029 C.3 1 UNCH 0.0000 7872 17 C10 -9.9926 -6.9934 14.4817 C.3 1 UNCH 0.3691 7873 18 H3 -10.6868 -1.3200 15.1844 H 1 UNCH 0.3700 7874 19 H6 -7.2678 -4.3294 14.8489 H 1 UNCH 0.0000 7875 20 H21 -11.8013 -5.5998 12.9892 H 1 UNCH 0.0600 7876 21 H41 -8.4604 -4.1072 11.3835 H 1 UNCH 0.0000 7877 22 H51 -7.7114 -5.8704 13.0014 H 1 UNCH 0.0000 7878 23 H71 -6.3418 -3.3649 12.7257 H 1 UNCH 0.0000 7879 24 H72 -7.1058 -1.8893 12.1212 H 1 UNCH 0.0000 7880 25 H73 -6.5708 -1.9835 13.8090 H 1 UNCH 0.0000 7881 26 H81 -8.3964 -5.8850 16.4317 H 1 UNCH 0.0000 7882 27 H82 -9.6623 -5.1183 17.3871 H 1 UNCH 0.0000 7883 28 H91 -11.3820 -5.8445 15.6765 H 1 UNCH 0.0000 7884 29 H92 -10.5881 -7.1647 16.5306 H 1 UNCH 0.0000 7885 30 H101 -9.0741 -7.5749 14.6264 H 1 UNCH 0.0000 7886 31 H102 -10.7616 -7.7050 14.1586 H 1 UNCH 0.0000 7887@<TRIPOS>BOND 7888 1 1 2 am 7889 2 1 8 1 7890 3 1 15 1 7891 4 2 3 2 7892 5 2 4 am 7893 6 4 5 am 7894 7 4 18 1 7895 8 5 6 2 7896 9 5 7 1 7897 10 7 8 1 7898 11 7 9 1 7899 12 7 13 1 7900 13 8 14 1 7901 14 8 19 1 7902 15 9 23 1 7903 16 9 24 1 7904 17 9 25 1 7905 18 10 11 am 7906 19 10 14 1 7907 20 10 17 1 7908 21 11 12 2 7909 22 11 20 1 7910 23 12 13 1 7911 24 13 14 1 7912 25 13 21 1 7913 26 14 22 1 7914 27 15 16 1 7915 28 15 26 1 7916 29 15 27 1 7917 30 16 17 1 7918 31 16 28 1 7919 32 16 29 1 7920 33 17 30 1 7921 34 17 31 1 7922@<TRIPOS>SUBSTRUCTURE 7923 1 UNCH 1 7924@<TRIPOS>COMMENT 7925COMMENT 14-METHYL-4,6,10,12-TETRA-AZATETRACYCLO(8.4.0.0-2,6-.0-3,14 7926@<TRIPOS>MOLECULE 7927DAKBAS 7928 34 35 1 0 0 7929SMALL 7930USER_CHARGES 7931@<TRIPOS>ATOM 7932 1 S1 -10.1960 -5.8941 17.9483 S.3 1 DAKB -0.9500 7933 2 O1 -6.1623 -5.5560 12.4075 O.2 1 DAKB -0.5700 7934 3 O2 -9.6196 -5.9309 10.8941 O.3 1 DAKB -0.5200 7935 4 O3 -11.4226 -4.7311 10.5300 O.2 1 DAKB -0.5200 7936 5 N1 -8.0640 -6.0176 16.3637 N.3 1 DAKB -0.6000 7937 6 N2 -12.5819 -5.2907 14.7649 N.1 1 DAKB -0.5571 7938 7 N3 -10.3304 -4.9336 11.0789 N.2 1 DAKB 0.9070 7939 8 C1 -9.4375 -5.8230 16.3700 C.2 1 DAKB 0.0500 7940 9 C2 -7.2655 -6.2304 15.2623 C.2 1 DAKB -0.0382 7941 10 C3 -7.7976 -6.0445 14.0387 C.2 1 DAKB -0.1238 7942 11 C4 -9.2346 -5.5762 13.8664 C.3 1 DAKB 0.4199 7943 12 C5 -10.0466 -5.6138 15.1718 C.2 1 DAKB -0.0732 7944 13 C6 -11.4608 -5.4405 15.0358 C.1 1 DAKB 0.4921 7945 14 C7 -5.8588 -6.6798 15.5443 C.3 1 DAKB 0.1382 7946 15 C8 -9.2824 -4.1768 13.2313 C.2 1 DAKB -0.1435 7947 16 C9 -8.7860 -3.0831 13.9756 C.2 1 DAKB -0.1500 7948 17 C10 -8.8305 -1.7771 13.4795 C.2 1 DAKB -0.1500 7949 18 C11 -9.3726 -1.5217 12.2242 C.2 1 DAKB -0.1500 7950 19 C12 -9.8670 -2.5753 11.4596 C.2 1 DAKB -0.1500 7951 20 C13 -9.8169 -3.8899 11.9594 C.2 1 DAKB 0.1330 7952 21 C14 -7.0100 -6.3453 12.8205 C.2 1 DAKB 0.4946 7953 22 C15 -7.2564 -7.6702 12.1493 C.3 1 DAKB 0.0610 7954 23 H1 -7.7316 -6.2634 17.2932 H 1 DAKB 0.4000 7955 24 H4 -9.7248 -6.3112 13.2189 H 1 DAKB 0.0000 7956 25 H17 -5.8699 -7.6077 16.1264 H 1 DAKB 0.0000 7957 26 H27 -5.2723 -6.8690 14.6415 H 1 DAKB 0.0000 7958 27 H37 -5.3310 -5.9165 16.1261 H 1 DAKB 0.0000 7959 28 H9 -8.3674 -3.2455 14.9712 H 1 DAKB 0.1500 7960 29 H10 -8.4461 -0.9610 14.0870 H 1 DAKB 0.1500 7961 30 H11 -9.4112 -0.5040 11.8453 H 1 DAKB 0.1500 7962 31 H12 -10.2884 -2.3682 10.4781 H 1 DAKB 0.1500 7963 32 H115 -7.3306 -7.5211 11.0691 H 1 DAKB 0.0000 7964 33 H215 -8.1868 -8.1252 12.4996 H 1 DAKB 0.0000 7965 34 H315 -6.4260 -8.3447 12.3739 H 1 DAKB 0.0000 7966@<TRIPOS>BOND 7967 1 1 8 1 7968 2 2 21 2 7969 3 3 7 1 7970 4 4 7 2 7971 5 5 23 1 7972 6 5 9 1 7973 7 5 8 1 7974 8 6 13 3 7975 9 7 20 1 7976 10 8 12 2 7977 11 9 14 1 7978 12 9 10 2 7979 13 10 21 1 7980 14 10 11 1 7981 15 11 24 1 7982 16 11 15 1 7983 17 11 12 1 7984 18 12 13 1 7985 19 14 27 1 7986 20 14 26 1 7987 21 14 25 1 7988 22 15 20 1 7989 23 15 16 2 7990 24 16 28 1 7991 25 16 17 1 7992 26 17 29 1 7993 27 17 18 2 7994 28 18 30 1 7995 29 18 19 1 7996 30 19 31 1 7997 31 19 20 2 7998 32 21 22 1 7999 33 22 34 1 8000 34 22 33 1 8001 35 22 32 1 8002@<TRIPOS>SUBSTRUCTURE 8003 1 DAKB 1 8004@<TRIPOS>COMMENT 8005COMMENT MORPHOLINIUM 5-ACETYL-3-CYANO-1,4-DIHYDRO-6-METHYL-4-(2-NIT 8006@<TRIPOS>MOLECULE 8007DAKCEX 8008 20 22 1 0 0 8009SMALL 8010USER_CHARGES 8011@<TRIPOS>ATOM 8012 1 N1 -9.3722 -7.3276 15.4389 N.2 1 DAKC -0.3381 8013 2 N2 -10.3009 -7.4844 16.4451 N.2 1 DAKC 0.0000 8014 3 N3 -10.8470 -6.3211 16.7848 N.2 1 DAKC -0.4180 8015 4 N4 -10.2663 -5.4116 15.9928 N.3 1 DAKC 0.7716 8016 5 N5 -10.5665 -4.0924 16.0431 N.2 1 DAKC -0.6520 8017 6 C6 -9.9042 -3.3543 15.1998 C.2 1 DAKC 0.5748 8018 7 C7 -8.8771 -3.8705 14.2253 C.2 1 DAKC 0.0862 8019 8 C8 -8.6179 -5.2500 14.2301 C.2 1 DAKC 0.0530 8020 9 C9 -9.3640 -6.0414 15.1722 C.2 1 DAKC 0.1335 8021 10 C10 -8.1916 -3.0350 13.3381 C.2 1 DAKC -0.1500 8022 11 C11 -7.2518 -3.5833 12.4617 C.2 1 DAKC -0.1500 8023 12 C12 -6.9966 -4.9571 12.4696 C.2 1 DAKC -0.1500 8024 13 C13 -7.6786 -5.7946 13.3536 C.2 1 DAKC -0.1500 8025 14 N14 -10.1168 -1.9987 15.1508 N.2 1 DAKC -0.5289 8026 15 N15 -10.9648 -1.5722 15.9553 N.1 1 DAKC 0.6879 8027 16 N16 -11.7345 -1.1380 16.6760 N.2 1 DAKC -0.3700 8028 17 H1 -7.4745 -6.8639 13.3540 H 1 DAKC 0.1500 8029 18 H2 -6.2629 -5.3763 11.7837 H 1 DAKC 0.1500 8030 19 H3 -6.7149 -2.9381 11.7688 H 1 DAKC 0.1500 8031 20 H4 -8.3755 -1.9636 13.3161 H 1 DAKC 0.1500 8032@<TRIPOS>BOND 8033 1 1 9 2 8034 2 1 2 1 8035 3 2 3 2 8036 4 3 4 1 8037 5 4 9 am 8038 6 4 5 1 8039 7 5 6 2 8040 8 6 14 am 8041 9 6 7 1 8042 10 7 10 2 8043 11 7 8 1 8044 12 8 13 2 8045 13 8 9 1 8046 14 10 20 1 8047 15 10 11 1 8048 16 11 19 1 8049 17 11 12 2 8050 18 12 18 1 8051 19 12 13 1 8052 20 13 17 1 8053 21 14 15 2 8054 22 15 16 2 8055@<TRIPOS>SUBSTRUCTURE 8056 1 DAKC 1 8057@<TRIPOS>COMMENT 8058COMMENT 6-AZIDOTETRAZOLO(5,1-A)PHTHALAZINE 8059@<TRIPOS>MOLECULE 8060DAKDOI 8061 36 39 1 0 0 8062SMALL 8063USER_CHARGES 8064@<TRIPOS>ATOM 8065 1 C1 1.5755 -3.3626 7.8833 C.2 1 UNCH 0.5438 8066 2 C2 1.4935 -2.0943 7.1141 C.2 1 UNCH 0.0862 8067 3 C3 1.5707 -0.8702 7.7895 C.2 1 UNCH -0.1500 8068 4 C4 1.4914 0.3264 7.0746 C.2 1 UNCH -0.1500 8069 5 C5 1.3309 0.2961 5.6903 C.2 1 UNCH 0.1770 8070 6 C6 1.2460 -0.9202 5.0102 C.2 1 UNCH -0.1500 8071 7 C7 1.3282 -2.1300 5.7190 C.2 1 UNCH -0.1435 8072 8 C8 1.2084 -3.4646 5.0021 C.3 1 UNCH 0.5126 8073 9 C9 -0.2631 -3.8649 4.8699 C.3 1 UNCH 0.0610 8074 10 C10 -0.4152 -5.0943 4.0304 C.2 1 UNCH 0.6590 8075 11 C11 3.3043 -4.7455 5.4082 C.2 1 UNCH 0.1000 8076 12 C12 3.6432 -4.9877 4.0655 C.2 1 UNCH -0.1500 8077 13 C13 4.9551 -5.2592 3.6486 C.2 1 UNCH -0.1500 8078 14 C14 5.9498 -5.3002 4.6283 C.2 1 UNCH 0.0400 8079 15 C15 5.6730 -5.0899 5.9791 C.2 1 UNCH 0.2272 8080 16 C16 4.3396 -4.8215 6.3616 C.2 1 UNCH -0.1500 8081 17 CL1 1.2294 1.7703 4.8097 CL 1 UNCH -0.1770 8082 18 N1 1.6831 -4.5236 7.1463 N.3 1 UNCH -0.4100 8083 19 N2 1.9560 -4.4954 5.7663 N.3 1 UNCH -0.4891 8084 20 N3 6.7760 -5.1714 6.8225 N.2 1 UNCH -0.2272 8085 21 N4 7.8878 -5.4366 6.1587 N.2 1 UNCH -0.2207 8086 22 O1 1.5383 -3.3704 9.1079 O.2 1 UNCH -0.5700 8087 23 O2 -1.0113 -6.1113 4.3418 O.2 1 UNCH -0.5700 8088 24 O3 0.1100 -4.9681 2.7961 O.3 1 UNCH -0.6500 8089 25 S1 7.6421 -5.5973 4.5142 S.3 1 UNCH 0.1807 8090 26 H3 1.6949 -0.8473 8.8708 H 1 UNCH 0.1500 8091 27 H4 1.5550 1.2743 7.6031 H 1 UNCH 0.1500 8092 28 H6 1.1161 -0.9232 3.9300 H 1 UNCH 0.1500 8093 29 H8 1.6350 -3.3357 4.0008 H 1 UNCH 0.0000 8094 30 H91 -0.8568 -3.0691 4.4039 H 1 UNCH 0.0000 8095 31 H92 -0.7169 -4.0635 5.8486 H 1 UNCH 0.0000 8096 32 H12 2.8687 -4.9997 3.3005 H 1 UNCH 0.1500 8097 33 H13 5.1827 -5.4426 2.6033 H 1 UNCH 0.1500 8098 34 H16 4.1555 -4.6570 7.4182 H 1 UNCH 0.1500 8099 35 H10 1.7865 -5.4130 7.6261 H 1 UNCH 0.3700 8100 36 H30 -0.1235 -5.8184 2.3623 H 1 UNCH 0.5000 8101@<TRIPOS>BOND 8102 1 1 2 1 8103 2 1 18 am 8104 3 1 22 2 8105 4 2 3 2 8106 5 2 7 1 8107 6 3 4 1 8108 7 3 26 1 8109 8 4 5 2 8110 9 4 27 1 8111 10 5 6 1 8112 11 5 17 1 8113 12 6 7 2 8114 13 6 28 1 8115 14 7 8 1 8116 15 8 9 1 8117 16 8 19 1 8118 17 8 29 1 8119 18 9 10 1 8120 19 9 30 1 8121 20 9 31 1 8122 21 10 23 2 8123 22 10 24 1 8124 23 11 12 1 8125 24 11 16 2 8126 25 11 19 1 8127 26 12 13 2 8128 27 12 32 1 8129 28 13 14 1 8130 29 13 33 1 8131 30 14 15 2 8132 31 14 25 1 8133 32 15 16 1 8134 33 15 20 1 8135 34 16 34 1 8136 35 18 19 1 8137 36 18 35 1 8138 37 20 21 2 8139 38 21 25 1 8140 39 24 36 1 8141@<TRIPOS>SUBSTRUCTURE 8142 1 UNCH 1 8143@<TRIPOS>COMMENT 8144COMMENT 2-(1,2,3-BENZOTHIADIAZOL-5-YL)-7-CHLORO-4-OXO-1,2,3,4-TETRA 8145@<TRIPOS>MOLECULE 8146DANCUQ 8147 17 18 1 0 0 8148SMALL 8149USER_CHARGES 8150@<TRIPOS>ATOM 8151 1 SI1 -8.8840 -4.2348 14.3549 SI 1 DAKF 1.3200 8152 2 S1 -10.0352 -5.5738 13.1975 S.3 1 DAKF -0.5600 8153 3 S2 -10.0447 -2.8958 15.5029 S.3 1 DAKF -0.5600 8154 4 C1 -9.0994 -7.0892 13.6193 C.3 1 DAKF 0.2300 8155 5 C2 -9.1055 -1.3805 15.0888 C.3 1 DAKF 0.2300 8156 6 H11 -8.2259 -7.1603 12.9606 H 1 DAKF 0.0000 8157 7 H12 -9.7340 -7.9574 13.4148 H 1 DAKF 0.0000 8158 8 H21 -8.2374 -1.3094 15.7547 H 1 DAKF 0.0000 8159 9 H22 -9.7418 -0.5122 15.2881 H 1 DAKF 0.0000 8160 10 S1B -7.7327 -5.5738 15.5124 S.3 1 DAKF -0.5600 8161 11 S2B -7.7232 -2.8958 13.2070 S.3 1 DAKF -0.5600 8162 12 C1B -8.6685 -7.0892 15.0906 C.3 1 DAKF 0.2300 8163 13 C2B -8.6625 -1.3805 13.6211 C.3 1 DAKF 0.2300 8164 14 H11B -9.5420 -7.1603 15.7493 H 1 DAKF 0.0000 8165 15 H12B -8.0339 -7.9574 15.2951 H 1 DAKF 0.0000 8166 16 H21B -9.5306 -1.3094 12.9552 H 1 DAKF 0.0000 8167 17 H22B -8.0262 -0.5122 13.4218 H 1 DAKF 0.0000 8168@<TRIPOS>BOND 8169 1 1 2 1 8170 2 1 3 1 8171 3 1 10 1 8172 4 1 11 1 8173 5 2 4 1 8174 6 3 5 1 8175 7 4 6 1 8176 8 4 7 1 8177 9 4 12 1 8178 10 5 8 1 8179 11 5 9 1 8180 12 5 13 1 8181 13 10 12 1 8182 14 11 13 1 8183 15 12 14 1 8184 16 12 15 1 8185 17 13 16 1 8186 18 13 17 1 8187@<TRIPOS>SUBSTRUCTURE 8188 1 DAKF 1 8189@<TRIPOS>COMMENT 8190COMMENT SPIRO-BIS(ETHYLENEDITHIA)-SILANE 8191@<TRIPOS>MOLECULE 8192DAPSUO03 8193 29 30 1 0 0 8194SMALL 8195USER_CHARGES 8196@<TRIPOS>ATOM 8197 1 S1 -6.4937 -5.8959 13.5977 S.1 1 DAPS 1.3180 8198 2 O1 -6.3968 -6.0765 12.1601 O.2 1 DAPS -0.6500 8199 3 O2 -5.4231 -6.3498 14.4673 O.2 1 DAPS -0.6500 8200 4 N1 -11.5048 -8.6609 15.2981 N.3 1 DAPS -0.9000 8201 5 N2 -7.1422 -0.0547 14.6504 N.3 1 DAPS -0.9000 8202 6 C1 -7.9949 -6.6897 14.1248 C.2 1 DAPS -0.0090 8203 7 C2 -8.0469 -7.3317 15.3627 C.2 1 DAPS -0.1500 8204 8 C3 -9.2299 -7.9613 15.7591 C.2 1 DAPS -0.1500 8205 9 C4 -10.3680 -7.9267 14.9464 C.2 1 DAPS 0.1000 8206 10 C5 -10.2738 -7.3411 13.6796 C.2 1 DAPS -0.1500 8207 11 C6 -9.0979 -6.7075 13.2693 C.2 1 DAPS -0.1500 8208 12 C7 -6.7237 -4.1611 13.9127 C.2 1 DAPS -0.0090 8209 13 C8 -6.5048 -3.6628 15.1982 C.2 1 DAPS -0.1500 8210 14 C9 -6.6748 -2.2976 15.4427 C.2 1 DAPS -0.1500 8211 15 C10 -7.0926 -1.4338 14.4249 C.2 1 DAPS 0.1000 8212 16 C11 -7.2365 -1.9395 13.1286 C.2 1 DAPS -0.1500 8213 17 C12 -7.0702 -3.3025 12.8686 C.2 1 DAPS -0.1500 8214 18 H1 -7.1770 -7.3662 16.0145 H 1 DAPS 0.1500 8215 19 H2 -9.2544 -8.4876 16.7103 H 1 DAPS 0.1500 8216 20 H3 -11.1186 -7.3804 12.9962 H 1 DAPS 0.1500 8217 21 H4 -9.0480 -6.2546 12.2819 H 1 DAPS 0.1500 8218 22 H5 -6.1838 -4.3173 16.0052 H 1 DAPS 0.1500 8219 23 H6 -6.4711 -1.9099 16.4379 H 1 DAPS 0.1500 8220 24 H7 -7.4747 -1.2705 12.3052 H 1 DAPS 0.1500 8221 25 H8 -7.1939 -3.6736 11.8538 H 1 DAPS 0.1500 8222 26 H9 -12.3577 -8.3538 14.8413 H 1 DAPS 0.4000 8223 27 H10 -11.6258 -8.7891 16.2978 H 1 DAPS 0.4000 8224 28 H11 -7.7231 0.4549 13.9921 H 1 DAPS 0.4000 8225 29 H12 -7.3306 0.2041 15.6137 H 1 DAPS 0.4000 8226@<TRIPOS>BOND 8227 1 1 12 1 8228 2 1 6 1 8229 3 1 3 2 8230 4 1 2 2 8231 5 4 27 1 8232 6 4 26 1 8233 7 4 9 1 8234 8 5 29 1 8235 9 5 28 1 8236 10 5 15 1 8237 11 6 11 2 8238 12 6 7 1 8239 13 7 18 1 8240 14 7 8 2 8241 15 8 19 1 8242 16 8 9 1 8243 17 9 10 2 8244 18 10 20 1 8245 19 10 11 1 8246 20 11 21 1 8247 21 12 17 1 8248 22 12 13 2 8249 23 13 22 1 8250 24 13 14 1 8251 25 14 23 1 8252 26 14 15 2 8253 27 15 16 1 8254 28 16 24 1 8255 29 16 17 2 8256 30 17 25 1 8257@<TRIPOS>SUBSTRUCTURE 8258 1 DAPS 1 8259@<TRIPOS>COMMENT 8260COMMENT 4,4'-DIAMINODIPHENYL SULFONE (REDETERMINATION OF DICKINSON 8261@<TRIPOS>MOLECULE 8262DARDEF 8263 30 32 1 0 0 8264SMALL 8265USER_CHARGES 8266@<TRIPOS>ATOM 8267 1 C1 -8.1098 -4.6583 11.2672 C.3 1 UNCH 0.2300 8268 2 S2 -6.7188 -5.4855 12.0949 S.3 1 UNCH -0.3710 8269 3 C3 -7.1989 -4.9024 13.6918 C.2 1 UNCH 0.6410 8270 4 N4 -8.2502 -4.0319 13.5837 N.3 1 UNCH -0.7882 8271 5 C5 -8.4452 -2.9713 14.5675 C.3 1 UNCH 0.7801 8272 6 S6 -8.0837 -1.4003 13.6524 S.3 1 UNCH -0.4600 8273 7 C7 -7.9013 -2.2267 12.0476 C.3 1 UNCH 0.2300 8274 8 C8 -8.5832 -3.5810 12.2355 C.3 1 UNCH 0.3691 8275 9 N9 -6.6315 -5.2268 14.7971 N.2 1 UNCH -0.6960 8276 10 C10 -5.5171 -6.1606 14.7952 C.3 1 UNCH 0.2460 8277 11 C11 -9.8297 -2.8897 15.1753 C.2 1 UNCH 0.0462 8278 12 C12 -10.1899 -2.8832 16.5147 C.2 1 UNCH -0.3316 8279 13 N13 -11.5598 -2.8098 16.5170 N.3 1 UNCH 0.0332 8280 14 C14 -11.9805 -2.7820 15.2196 C.2 1 UNCH 0.0365 8281 15 N15 -10.9708 -2.8319 14.3844 N.2 1 UNCH -0.5653 8282 16 C16 -9.3810 -2.9455 17.7527 C.3 1 UNCH 0.1800 8283 17 H11 -8.8957 -5.4063 11.1188 H 1 UNCH 0.0000 8284 18 H12 -7.8189 -4.2597 10.2913 H 1 UNCH 0.0000 8285 19 H5 -7.7079 -3.0275 15.3757 H 1 UNCH 0.0000 8286 20 H71 -6.8326 -2.3246 11.8315 H 1 UNCH 0.0000 8287 21 H72 -8.3657 -1.6436 11.2474 H 1 UNCH 0.0000 8288 22 H8 -9.6683 -3.4583 12.1251 H 1 UNCH 0.0000 8289 23 H101 -5.1872 -6.3165 15.8275 H 1 UNCH 0.0000 8290 24 H102 -4.6587 -5.7677 14.2406 H 1 UNCH 0.0000 8291 25 H103 -5.8066 -7.1401 14.4007 H 1 UNCH 0.0000 8292 26 H13 -12.1584 -2.7868 17.3310 H 1 UNCH 0.2700 8293 27 H14 -13.0263 -2.7271 14.9488 H 1 UNCH 0.1500 8294 28 H161 -8.7884 -3.8656 17.7749 H 1 UNCH 0.0000 8295 29 H162 -10.0109 -2.9269 18.6478 H 1 UNCH 0.0000 8296 30 H163 -8.6958 -2.0933 17.8033 H 1 UNCH 0.0000 8297@<TRIPOS>BOND 8298 1 1 2 1 8299 2 1 8 1 8300 3 1 17 1 8301 4 1 18 1 8302 5 2 3 1 8303 6 3 4 am 8304 7 3 9 2 8305 8 4 5 1 8306 9 4 8 1 8307 10 5 6 1 8308 11 5 11 1 8309 12 5 19 1 8310 13 6 7 1 8311 14 7 8 1 8312 15 7 20 1 8313 16 7 21 1 8314 17 8 22 1 8315 18 9 10 1 8316 19 10 23 1 8317 20 10 24 1 8318 21 10 25 1 8319 22 11 12 2 8320 23 11 15 1 8321 24 12 13 1 8322 25 12 16 1 8323 26 13 14 am 8324 27 13 26 1 8325 28 14 15 2 8326 29 14 27 1 8327 30 16 28 1 8328 31 16 29 1 8329 32 16 30 1 8330@<TRIPOS>SUBSTRUCTURE 8331 1 UNCH 1 8332@<TRIPOS>COMMENT 8333COMMENT CIS-DIHYDRO-3-(5-METHYLIMIDAZOL-4-YL)-5-METHYLIMINO-1H,3H,5 8334@<TRIPOS>MOLECULE 8335DARPOB10 8336 39 38 1 0 0 8337SMALL 8338USER_CHARGES 8339@<TRIPOS>ATOM 8340 1 P1 -9.4504 -5.4197 14.6546 P 1 A1 -0.5964 8341 2 SI1 -8.8638 -5.3234 16.8195 SI 1 A1 0.5905 8342 3 N1 -8.6473 -2.7936 14.7961 N.3 1 A1 -0.7882 8343 4 N2 -9.3323 -3.5617 12.7124 N.3 1 A1 -0.7882 8344 5 C1 -9.0877 -7.0717 17.5057 C.3 1 A1 -0.0805 8345 6 C2 -7.0687 -4.8536 17.0426 C.3 1 A1 -0.0805 8346 7 C3 -9.9703 -4.1840 17.8022 C.3 1 A1 -0.0805 8347 8 C4 -9.1352 -3.8494 14.0550 C.2 1 A1 0.3474 8348 9 C5 -9.5856 -1.7241 15.1519 C.3 1 A1 0.3691 8349 10 C6 -7.3399 -2.2542 14.4009 C.3 1 A1 0.3691 8350 11 C7 -10.6710 -3.1323 12.2656 C.3 1 A1 0.3691 8351 12 C8 -11.5270 -4.2539 11.6975 C.3 1 A1 0.0000 8352 13 C9 -8.4885 -4.2504 11.7182 C.3 1 A1 0.3691 8353 14 C10 -8.1531 -3.3453 10.5427 C.3 1 A1 0.0000 8354 15 H11 -10.1286 -7.3947 17.4094 H 1 A1 0.0000 8355 16 H12 -8.8165 -7.0986 18.5654 H 1 A1 0.0000 8356 17 H13 -8.4508 -7.7821 16.9702 H 1 A1 0.0000 8357 18 H21 -6.9012 -3.7936 16.8370 H 1 A1 0.0000 8358 19 H22 -6.4226 -5.4382 16.3808 H 1 A1 0.0000 8359 20 H23 -6.7514 -5.0419 18.0731 H 1 A1 0.0000 8360 21 H31 -9.7376 -3.1340 17.6109 H 1 A1 0.0000 8361 22 H32 -9.8385 -4.3574 18.8750 H 1 A1 0.0000 8362 23 H33 -11.0247 -4.3522 17.5630 H 1 A1 0.0000 8363 24 H51 -10.5489 -2.1372 15.4693 H 1 A1 0.0000 8364 25 H52 -9.1884 -1.1353 15.9855 H 1 A1 0.0000 8365 26 H53 -9.7579 -1.0511 14.3051 H 1 A1 0.0000 8366 27 H61 -6.6245 -3.0654 14.2272 H 1 A1 0.0000 8367 28 H63 -6.9329 -1.6238 15.1987 H 1 A1 0.0000 8368 29 H71 -10.5632 -2.3399 11.5167 H 1 A1 0.0000 8369 30 H72 -11.2148 -2.6762 13.1007 H 1 A1 0.0000 8370 31 H81 -11.1005 -4.6626 10.7767 H 1 A1 0.0000 8371 32 H82 -12.5241 -3.8728 11.4533 H 1 A1 0.0000 8372 33 H83 -11.6487 -5.0741 12.4098 H 1 A1 0.0000 8373 34 H91 -7.5394 -4.5432 12.1851 H 1 A1 0.0000 8374 35 H92 -8.9625 -5.1736 11.3679 H 1 A1 0.0000 8375 36 H101 -9.0402 -3.1144 9.9452 H 1 A1 0.0000 8376 37 H102 -7.4296 -3.8361 9.8838 H 1 A1 0.0000 8377 38 H103 -7.7186 -2.4003 10.8845 H 1 A1 0.0000 8378 39 H1 -7.4166 -1.6528 13.4886 H 1 A1 0.0000 8379@<TRIPOS>BOND 8380 1 1 8 2 8381 2 1 2 1 8382 3 2 7 1 8383 4 2 6 1 8384 5 2 5 1 8385 6 3 10 1 8386 7 3 9 1 8387 8 3 8 1 8388 9 4 13 1 8389 10 4 11 1 8390 11 4 8 1 8391 12 5 17 1 8392 13 5 16 1 8393 14 5 15 1 8394 15 6 20 1 8395 16 6 19 1 8396 17 6 18 1 8397 18 7 23 1 8398 19 7 22 1 8399 20 7 21 1 8400 21 9 26 1 8401 22 9 25 1 8402 23 9 24 1 8403 24 10 39 1 8404 25 10 28 1 8405 26 10 27 1 8406 27 11 30 1 8407 28 11 29 1 8408 29 11 12 1 8409 30 12 33 1 8410 31 12 32 1 8411 32 12 31 1 8412 33 13 35 1 8413 34 13 34 1 8414 35 13 14 1 8415 36 14 38 1 8416 37 14 37 1 8417 38 14 36 1 8418@<TRIPOS>SUBSTRUCTURE 8419 1 A1 1 8420@<TRIPOS>COMMENT 8421COMMENT (R)-TRIMETHYLSILYL-(S)-DIETHYLAMINO-(S)-DIMETHYLAMINOMETHYL 8422@<TRIPOS>MOLECULE 8423DARXID 8424 26 27 1 0 0 8425SMALL 8426USER_CHARGES 8427@<TRIPOS>ATOM 8428 1 S1 -12.2640 -3.0381 13.2444 S.2 1 UNCH -0.3800 8429 2 N1 -9.9295 -4.2254 14.2535 N.3 1 UNCH -0.1570 8430 3 N2 -9.2218 -5.4418 13.9900 N.3 1 UNCH -0.4891 8431 4 C1 -11.1018 -4.2191 13.4646 C.2 1 UNCH 0.4256 8432 5 C2 -11.1241 -5.5170 12.7392 C.2 1 UNCH -0.1356 8433 6 C3 -10.0054 -6.1620 13.0892 C.2 1 UNCH -0.0382 8434 7 C4 -9.6049 -7.5126 12.5986 C.3 1 UNCH 0.1382 8435 8 C5 -8.7161 -6.1132 15.1962 C.3 1 UNCH 0.3691 8436 9 C11 -9.2063 -3.0873 14.7121 C.2 1 UNCH 0.1170 8437 10 C21 -7.8185 -2.9940 14.5193 C.2 1 UNCH -0.1500 8438 11 C31 -7.0981 -1.8886 14.9813 C.2 1 UNCH -0.1500 8439 12 C41 -7.7547 -0.8623 15.6537 C.2 1 UNCH -0.1500 8440 13 C51 -9.1281 -0.9443 15.8663 C.2 1 UNCH -0.1500 8441 14 C61 -9.8470 -2.0507 15.4013 C.2 1 UNCH -0.1500 8442 15 H2 -11.8977 -5.8338 12.0622 H 1 UNCH 0.1500 8443 16 H14 -8.5976 -7.4800 12.1712 H 1 UNCH 0.0000 8444 17 H24 -9.6140 -8.2413 13.4152 H 1 UNCH 0.0000 8445 18 H34 -10.2853 -7.8750 11.8207 H 1 UNCH 0.0000 8446 19 H15 -8.0742 -6.9567 14.9208 H 1 UNCH 0.0000 8447 20 H25 -8.1121 -5.4417 15.8136 H 1 UNCH 0.0000 8448 21 H35 -9.5441 -6.4889 15.8080 H 1 UNCH 0.0000 8449 22 H21 -7.2864 -3.7707 13.9758 H 1 UNCH 0.1500 8450 23 H31 -6.0269 -1.8289 14.8081 H 1 UNCH 0.1500 8451 24 H41 -7.1981 -0.0006 16.0124 H 1 UNCH 0.1500 8452 25 H51 -9.6450 -0.1503 16.3994 H 1 UNCH 0.1500 8453 26 H61 -10.9090 -2.0996 15.6227 H 1 UNCH 0.1500 8454@<TRIPOS>BOND 8455 1 1 4 2 8456 2 2 3 1 8457 3 2 4 1 8458 4 2 9 1 8459 5 3 6 1 8460 6 3 8 1 8461 7 4 5 1 8462 8 5 6 2 8463 9 5 15 1 8464 10 6 7 1 8465 11 7 16 1 8466 12 7 17 1 8467 13 7 18 1 8468 14 8 19 1 8469 15 8 20 1 8470 16 8 21 1 8471 17 9 10 2 8472 18 9 14 1 8473 19 10 11 1 8474 20 10 22 1 8475 21 11 12 2 8476 22 11 23 1 8477 23 12 13 1 8478 24 12 24 1 8479 25 13 14 2 8480 26 13 25 1 8481 27 14 26 1 8482@<TRIPOS>SUBSTRUCTURE 8483 1 UNCH 1 8484@<TRIPOS>COMMENT 8485COMMENT 2,3-DIMETHYL-1-PHENYL-5-THIOPYRAZOLONE 8486@<TRIPOS>MOLECULE 8487DARZEB 8488 24 25 1 0 0 8489SMALL 8490USER_CHARGES 8491@<TRIPOS>ATOM 8492 1 N1 -6.5841 -4.9346 14.7919 N.2 1 UNCH -0.1790 8493 2 N2 -6.4862 -4.4724 13.6310 N.2 1 UNCH -0.0620 8494 3 N3 -7.6134 -4.1507 12.9173 N.3 1 UNCH -0.5382 8495 4 C4 -8.8546 -4.8492 13.1762 C.3 1 UNCH 0.7236 8496 5 C41 -9.0207 -5.0812 14.6361 C.2 1 UNCH -0.1435 8497 6 C5 -10.2631 -5.3038 15.2433 C.2 1 UNCH -0.1500 8498 7 C6 -10.3328 -5.5196 16.6187 C.2 1 UNCH -0.1500 8499 8 C7 -9.1662 -5.5222 17.3818 C.2 1 UNCH -0.1500 8500 9 C8 -7.9293 -5.3150 16.7662 C.2 1 UNCH -0.1500 8501 10 C81 -7.8470 -5.0927 15.3880 C.2 1 UNCH 0.1790 8502 11 C31 -7.3636 -3.6281 11.5765 C.3 1 UNCH 0.3001 8503 12 C32 -8.2740 -2.4666 11.2132 C.3 1 UNCH 0.0000 8504 13 O4 -8.7861 -6.0929 12.5093 O.3 1 UNCH -0.6800 8505 14 H31 -6.3255 -3.2766 11.5335 H 1 UNCH 0.0000 8506 15 H32 -7.4643 -4.4458 10.8549 H 1 UNCH 0.0000 8507 16 H33 -8.2114 -1.6711 11.9630 H 1 UNCH 0.0000 8508 17 H34 -7.9850 -2.0489 10.2437 H 1 UNCH 0.0000 8509 18 H35 -9.3195 -2.7805 11.1415 H 1 UNCH 0.0000 8510 19 H41 -9.6938 -4.2657 12.7870 H 1 UNCH 0.0000 8511 20 H42 -7.8515 -6.3414 12.6224 H 1 UNCH 0.4000 8512 21 H5 -11.1719 -5.3140 14.6465 H 1 UNCH 0.1500 8513 22 H6 -11.2950 -5.6910 17.0951 H 1 UNCH 0.1500 8514 23 H7 -9.2166 -5.6940 18.4540 H 1 UNCH 0.1500 8515 24 H8 -7.0201 -5.3313 17.3620 H 1 UNCH 0.1500 8516@<TRIPOS>BOND 8517 1 1 2 2 8518 2 1 10 1 8519 3 2 3 1 8520 4 3 4 1 8521 5 3 11 1 8522 6 4 5 1 8523 7 4 13 1 8524 8 4 19 1 8525 9 5 6 2 8526 10 5 10 1 8527 11 6 7 1 8528 12 6 21 1 8529 13 7 8 2 8530 14 7 22 1 8531 15 8 9 1 8532 16 8 23 1 8533 17 9 10 2 8534 18 9 24 1 8535 19 11 12 1 8536 20 11 14 1 8537 21 11 15 1 8538 22 12 16 1 8539 23 12 17 1 8540 24 12 18 1 8541 25 13 20 1 8542@<TRIPOS>SUBSTRUCTURE 8543 1 UNCH 1 8544@<TRIPOS>COMMENT 8545COMMENT 3-ETHYL-4-HYDROXY-1,2,3(4H)-BENZOTRIAZINE 8546@<TRIPOS>MOLECULE 8547DAVWEC 8548 30 30 1 0 0 8549SMALL 8550USER_CHARGES 8551@<TRIPOS>ATOM 8552 1 BR1 -5.9736 -5.3954 15.6975 BR 1 DASR -0.1100 8553 2 BR2 -8.8488 -7.1364 15.5010 BR 1 DASR -0.1100 8554 3 C1 -8.6523 -2.6581 13.8086 C.2 1 DASR 0.4480 8555 4 C2 -7.3607 -3.2355 14.3965 C.3 1 DASR 0.4394 8556 5 C3 -7.5531 -4.6564 14.9356 C.2 1 DASR -0.0282 8557 6 C4 -8.7243 -5.3446 14.8856 C.2 1 DASR -0.0282 8558 7 C5 -10.0483 -4.7427 14.3335 C.3 1 DASR 0.3784 8559 8 C6 -9.9703 -3.1863 14.3821 C.3 1 DASR 0.3012 8560 9 C7 -6.8269 -2.2449 15.4501 C.3 1 DASR 0.0000 8561 10 C8 -11.3162 -5.2487 15.0827 C.3 1 DASR 0.0000 8562 11 C9 -10.1172 -2.6559 15.8365 C.3 1 DASR 0.0000 8563 12 N1 -6.3816 -3.3014 13.2144 N.2 1 DASR 0.7998 8564 13 N2 -10.0988 -5.2469 12.8742 N.2 1 DASR 0.7998 8565 14 N3 -11.1019 -2.5143 13.5985 N.2 1 DASR 0.7998 8566 15 O1 -8.6166 -1.7243 13.0065 O.2 1 DASR -0.5700 8567 16 O2 -6.5248 -4.2331 12.4115 O.3 1 DASR -0.5200 8568 17 O3 -5.4884 -2.4456 13.1484 O.2 1 DASR -0.5200 8569 18 O4 -10.7895 -6.2396 12.6196 O.3 1 DASR -0.5200 8570 19 O5 -9.3900 -4.6456 12.0610 O.2 1 DASR -0.5200 8571 20 O6 -11.3272 -1.3214 13.8417 O.3 1 DASR -0.5200 8572 21 O7 -11.7859 -3.2073 12.8408 O.2 1 DASR -0.5200 8573 22 H1 -7.4005 -2.2978 16.3810 H 1 DASR 0.0000 8574 23 H2 -6.8919 -1.2080 15.0974 H 1 DASR 0.0000 8575 24 H3 -5.7783 -2.4276 15.7116 H 1 DASR 0.0000 8576 25 H4 -11.5078 -6.3187 14.9460 H 1 DASR 0.0000 8577 26 H5 -12.2276 -4.7442 14.7471 H 1 DASR 0.0000 8578 27 H6 -11.2322 -5.0827 16.1629 H 1 DASR 0.0000 8579 28 H7 -9.5048 -3.2206 16.5465 H 1 DASR 0.0000 8580 29 H8 -11.1536 -2.7121 16.1909 H 1 DASR 0.0000 8581 30 H9 -9.8067 -1.6065 15.9170 H 1 DASR 0.0000 8582@<TRIPOS>BOND 8583 1 1 5 1 8584 2 2 6 1 8585 3 3 4 1 8586 4 3 8 1 8587 5 3 15 2 8588 6 4 5 1 8589 7 4 9 1 8590 8 4 12 1 8591 9 5 6 2 8592 10 6 7 1 8593 11 7 8 1 8594 12 7 10 1 8595 13 7 13 1 8596 14 8 11 1 8597 15 8 14 1 8598 16 9 22 1 8599 17 9 23 1 8600 18 9 24 1 8601 19 10 25 1 8602 20 10 26 1 8603 21 10 27 1 8604 22 11 28 1 8605 23 11 29 1 8606 24 11 30 1 8607 25 12 16 1 8608 26 12 17 2 8609 27 13 18 1 8610 28 13 19 2 8611 29 14 20 1 8612 30 14 21 2 8613@<TRIPOS>SUBSTRUCTURE 8614 1 DASR 1 8615@<TRIPOS>COMMENT 8616COMMENT 3,4-DIBROMO-2,5,6-TRIMETHYL-R-2,C-5,C-6-TRINITROCYCLOHEX-3- 8617@<TRIPOS>MOLECULE 8618DAVXED 8619 35 35 1 0 0 8620SMALL 8621USER_CHARGES 8622@<TRIPOS>ATOM 8623 1 C1 -10.4142 -3.7016 13.9288 C.2 1 UNCH 0.4480 8624 2 C2 -9.4306 -4.0374 12.7882 C.3 1 UNCH 0.4394 8625 3 C3 -8.0458 -4.5076 13.2591 C.2 1 UNCH -0.2764 8626 4 C4 -7.7604 -4.6090 14.5804 C.2 1 UNCH 0.0662 8627 5 C5 -8.6664 -4.3497 15.7716 C.3 1 UNCH 0.3784 8628 6 C6 -10.1646 -4.2298 15.3537 C.3 1 UNCH 0.3012 8629 7 C7 -10.0846 -5.0265 11.8028 C.3 1 UNCH 0.0000 8630 8 C8 -7.0545 -4.8094 12.1459 C.3 1 UNCH 0.1382 8631 9 C9 -8.4530 -5.3627 16.9400 C.3 1 UNCH 0.0000 8632 10 C10 -11.0431 -3.4271 16.3530 C.3 1 UNCH 0.0000 8633 11 N1 -9.2506 -2.6802 12.0629 N.2 1 UNCH 0.7998 8634 12 N2 -6.4372 -5.0740 14.9484 N.2 1 UNCH 0.8356 8635 13 N3 -8.2622 -2.9583 16.2950 N.2 1 UNCH 0.7998 8636 14 N4 -10.7260 -5.6485 15.2943 N.2 1 UNCH 0.7998 8637 15 O1 -11.4644 -3.0966 13.6822 O.2 1 UNCH -0.5700 8638 16 O2 -8.6301 -1.8004 12.6718 O.3 1 UNCH -0.5200 8639 17 O3 -9.6939 -2.5608 10.9132 O.2 1 UNCH -0.5200 8640 18 O4 -5.7187 -4.2718 15.5460 O.3 1 UNCH -0.5200 8641 19 O5 -6.1672 -6.2478 14.6803 O.2 1 UNCH -0.5200 8642 20 O6 -8.2426 -2.0448 15.4663 O.3 1 UNCH -0.5200 8643 21 O7 -8.0767 -2.8190 17.5081 O.2 1 UNCH -0.5200 8644 22 O8 -10.1531 -6.4343 14.5322 O.3 1 UNCH -0.5200 8645 23 O9 -11.6628 -5.9548 16.0362 O.2 1 UNCH -0.5200 8646 24 H1 -8.5392 -6.4013 16.6021 H 1 UNCH 0.0000 8647 25 H2 -9.1831 -5.2165 17.7440 H 1 UNCH 0.0000 8648 26 H3 -7.4628 -5.2713 17.4032 H 1 UNCH 0.0000 8649 27 H4 -10.8066 -2.3575 16.3292 H 1 UNCH 0.0000 8650 28 H5 -10.9232 -3.7778 17.3837 H 1 UNCH 0.0000 8651 29 H6 -12.1118 -3.4964 16.1116 H 1 UNCH 0.0000 8652 30 H7 -7.1043 -4.0559 11.3539 H 1 UNCH 0.0000 8653 31 H8 -7.2759 -5.7858 11.7033 H 1 UNCH 0.0000 8654 32 H9 -6.0133 -4.8161 12.4796 H 1 UNCH 0.0000 8655 33 H10 -10.1102 -6.0466 12.1932 H 1 UNCH 0.0000 8656 34 H11 -9.5462 -5.0792 10.8485 H 1 UNCH 0.0000 8657 35 H12 -11.1209 -4.7472 11.5771 H 1 UNCH 0.0000 8658@<TRIPOS>BOND 8659 1 1 2 1 8660 2 1 6 1 8661 3 1 15 2 8662 4 2 3 1 8663 5 2 7 1 8664 6 2 11 1 8665 7 3 4 2 8666 8 3 8 1 8667 9 4 5 1 8668 10 4 12 1 8669 11 5 6 1 8670 12 5 9 1 8671 13 5 13 1 8672 14 6 10 1 8673 15 6 14 1 8674 16 7 33 1 8675 17 7 34 1 8676 18 7 35 1 8677 19 8 30 1 8678 20 8 31 1 8679 21 8 32 1 8680 22 9 24 1 8681 23 9 25 1 8682 24 9 26 1 8683 25 10 27 1 8684 26 10 28 1 8685 27 10 29 1 8686 28 11 16 1 8687 29 11 17 2 8688 30 12 18 1 8689 31 12 19 2 8690 32 13 20 1 8691 33 13 21 2 8692 34 14 22 1 8693 35 14 23 2 8694@<TRIPOS>SUBSTRUCTURE 8695 1 UNCH 1 8696@<TRIPOS>COMMENT 8697COMMENT 2,3,5,6-TETRAMETHYL-R-2,4,C-5,T-6-TETRANITROCYCLOHEX-3-ENON 8698@<TRIPOS>MOLECULE 8699DAWXII 8700 21 21 1 0 0 8701SMALL 8702USER_CHARGES 8703@<TRIPOS>ATOM 8704 1 C1 -8.0537 -4.5754 14.1171 C.2 1 DAWX -0.0400 8705 2 C2 -9.1972 -4.4901 14.8380 C.2 1 DAWX -0.2050 8706 3 C3 -9.3966 -5.9714 14.9906 C.3 1 DAWX 0.7340 8707 4 C4 -8.1170 -6.1388 14.1116 C.3 1 DAWX 0.7340 8708 5 N5 -7.1817 -3.7502 13.5783 N.3 1 DAWX -0.8671 8709 6 C6 -6.1286 -4.1715 12.6754 C.3 1 DAWX 0.3691 8710 7 N7 -9.8983 -3.3543 15.2896 N.2 1 DAWX 0.9070 8711 8 N8 -10.9133 -3.5519 16.0213 N.2 1 DAWX -0.4530 8712 9 C9 -11.5573 -2.2992 16.4216 C.3 1 DAWX 0.2460 8713 10 O10 -9.4402 -2.2297 14.9021 O.3 1 DAWX -0.6330 8714 11 F11 -10.5319 -6.5055 14.4666 F 1 DAWX -0.2980 8715 12 F12 -9.3094 -6.4873 16.2456 F 1 DAWX -0.2980 8716 13 F13 -8.3024 -6.7418 12.9064 F 1 DAWX -0.2980 8717 14 F14 -7.0833 -6.8031 14.6941 F 1 DAWX -0.2980 8718 15 H5 -7.3567 -2.7404 13.5849 H 1 DAWX 0.4000 8719 16 H61 -6.5498 -4.5021 11.7207 H 1 DAWX 0.0000 8720 17 H62 -5.5397 -4.9867 13.1082 H 1 DAWX 0.0000 8721 18 H63 -5.4525 -3.3335 12.4802 H 1 DAWX 0.0000 8722 19 H91 -10.8829 -1.6696 17.0123 H 1 DAWX 0.0000 8723 20 H92 -12.4214 -2.5340 17.0510 H 1 DAWX 0.0000 8724 21 H93 -11.9255 -1.7399 15.5545 H 1 DAWX 0.0000 8725@<TRIPOS>BOND 8726 1 1 5 1 8727 2 1 4 1 8728 3 1 2 2 8729 4 2 7 1 8730 5 2 3 1 8731 6 3 12 1 8732 7 3 11 1 8733 8 3 4 1 8734 9 4 14 1 8735 10 4 13 1 8736 11 5 15 1 8737 12 5 6 1 8738 13 6 18 1 8739 14 6 17 1 8740 15 6 16 1 8741 16 7 10 1 8742 17 7 8 2 8743 18 8 9 1 8744 19 9 21 1 8745 20 9 20 1 8746 21 9 19 1 8747@<TRIPOS>SUBSTRUCTURE 8748 1 DAWX 1 8749@<TRIPOS>COMMENT 8750COMMENT 3,3,4,4-TETRAFLUORO-N-METHYL-2-(CIS,S-TRANS-METHYL-N,N,O-AZ 8751@<TRIPOS>MOLECULE 8752DAWYUV 8753 17 18 1 0 0 8754SMALL 8755USER_CHARGES 8756@<TRIPOS>ATOM 8757 1 CL1 -8.2706 -1.2595 14.6474 CL 1 DAWX -0.1400 8758 2 O1 -8.0596 -5.7210 15.4391 O.3 1 DAWX -0.2325 8759 3 C2 -7.3133 -4.8532 16.2179 C.2 1 DAWX 0.7056 8760 4 C3 -7.4211 -3.4227 15.9165 C.2 1 DAWX -0.1356 8761 5 C4 -8.2012 -2.9604 14.9362 C.2 1 DAWX 0.1116 8762 6 C5 -9.8324 -3.4985 13.0691 C.2 1 DAWX -0.1500 8763 7 C6 -10.5474 -4.4554 12.3382 C.2 1 DAWX -0.1500 8764 8 C7 -10.4278 -5.8105 12.6445 C.2 1 DAWX -0.1500 8765 9 C8 -9.5929 -6.2128 13.6823 C.2 1 DAWX -0.1500 8766 10 C9 -8.8870 -5.2479 14.4015 C.2 1 DAWX 0.0825 8767 11 C10 -8.9868 -3.8844 14.1177 C.2 1 DAWX 0.0284 8768 12 O11 -6.5883 -5.2460 17.1244 O.2 1 DAWX -0.5700 8769 13 H3 -6.8259 -2.7689 16.5422 H 1 DAWX 0.1500 8770 14 H5 -9.9539 -2.4523 12.7981 H 1 DAWX 0.1500 8771 15 H6 -11.1998 -4.1392 11.5270 H 1 DAWX 0.1500 8772 16 H7 -10.9848 -6.5500 12.0744 H 1 DAWX 0.1500 8773 17 H8 -9.4920 -7.2658 13.9297 H 1 DAWX 0.1500 8774@<TRIPOS>BOND 8775 1 1 5 1 8776 2 2 3 1 8777 3 2 10 1 8778 4 3 4 1 8779 5 3 12 2 8780 6 4 5 2 8781 7 4 13 1 8782 8 5 11 1 8783 9 6 7 2 8784 10 6 11 1 8785 11 6 14 1 8786 12 7 8 1 8787 13 7 15 1 8788 14 8 9 2 8789 15 8 16 1 8790 16 9 10 1 8791 17 9 17 1 8792 18 10 11 2 8793@<TRIPOS>SUBSTRUCTURE 8794 1 DAWX 1 8795@<TRIPOS>COMMENT 8796COMMENT 4-CHLORO-COUMARIN 8797@<TRIPOS>MOLECULE 8798DAYWEF 8799 27 28 1 0 0 8800SMALL 8801USER_CHARGES 8802@<TRIPOS>ATOM 8803 1 P1 -7.1548 -4.0623 14.3121 P 1 UNCH 1.5136 8804 2 P2 -9.8261 -4.1855 15.1298 P 1 UNCH 1.5136 8805 3 O2 -8.7016 -4.2815 14.0074 O.3 1 UNCH -0.5424 8806 4 O11 -6.7257 -5.2466 15.3078 O.3 1 UNCH -0.5512 8807 5 O13 -6.4504 -4.4959 12.9258 O.3 1 UNCH -0.5512 8808 6 O14 -6.7950 -2.6810 14.7536 O.2 1 UNCH -0.7000 8809 7 C14 -6.6091 -5.8365 12.4985 C.3 1 UNCH 0.2800 8810 8 C15 -6.1182 -6.7983 13.5687 C.3 1 UNCH 0.0000 8811 9 C16 -6.8809 -6.5818 14.8655 C.3 1 UNCH 0.2800 8812 10 O21 -11.1939 -4.2471 14.2744 O.3 1 UNCH -0.5512 8813 11 O23 -9.8069 -2.6663 15.6495 O.3 1 UNCH -0.5512 8814 12 O24 -9.7417 -5.2350 16.1899 O.2 1 UNCH -0.7000 8815 13 C24 -10.0595 -1.6357 14.7133 C.3 1 UNCH 0.2800 8816 14 C25 -11.4050 -1.8543 14.0407 C.3 1 UNCH 0.0000 8817 15 C26 -11.4364 -3.2061 13.3457 C.3 1 UNCH 0.2800 8818 16 H141 -7.6609 -6.0171 12.2523 H 1 UNCH 0.0000 8819 17 H142 -6.0266 -5.9692 11.5816 H 1 UNCH 0.0000 8820 18 H151 -6.2266 -7.8335 13.2304 H 1 UNCH 0.0000 8821 19 H152 -5.0544 -6.6041 13.7519 H 1 UNCH 0.0000 8822 20 H161 -6.4916 -7.2441 15.6448 H 1 UNCH 0.0000 8823 21 H162 -7.9450 -6.8057 14.7394 H 1 UNCH 0.0000 8824 22 H241 -10.0592 -0.6825 15.2507 H 1 UNCH 0.0000 8825 23 H242 -9.2509 -1.6025 13.9762 H 1 UNCH 0.0000 8826 24 H251 -11.6086 -1.0520 13.3246 H 1 UNCH 0.0000 8827 25 H252 -12.1871 -1.8382 14.8094 H 1 UNCH 0.0000 8828 26 H261 -10.6957 -3.2578 12.5407 H 1 UNCH 0.0000 8829 27 H262 -12.4219 -3.3744 12.9006 H 1 UNCH 0.0000 8830@<TRIPOS>BOND 8831 1 1 3 1 8832 2 1 4 1 8833 3 1 5 1 8834 4 1 6 2 8835 5 2 3 1 8836 6 2 10 1 8837 7 2 11 1 8838 8 2 12 2 8839 9 4 9 1 8840 10 5 7 1 8841 11 7 8 1 8842 12 7 16 1 8843 13 7 17 1 8844 14 8 9 1 8845 15 8 18 1 8846 16 8 19 1 8847 17 9 20 1 8848 18 9 21 1 8849 19 10 15 1 8850 20 11 13 1 8851 21 13 14 1 8852 22 13 22 1 8853 23 13 23 1 8854 24 14 15 1 8855 25 14 24 1 8856 26 14 25 1 8857 27 15 26 1 8858 28 15 27 1 8859@<TRIPOS>SUBSTRUCTURE 8860 1 UNCH 1 8861@<TRIPOS>COMMENT 8862COMMENT BIS(2-OXO-1,3,2LAMBDA-5--DIOXAPHOSPHORINAN-2-YL) OXIDE P,P' 8863@<TRIPOS>MOLECULE 8864DAZVEF 8865 27 30 1 0 0 8866SMALL 8867USER_CHARGES 8868@<TRIPOS>ATOM 8869 1 C1 -8.0086 -4.6838 13.7441 C.2 1 UNCH 0.5700 8870 2 O1 -7.1328 -5.2365 13.0903 O.2 1 UNCH -0.5700 8871 3 C2 -9.4411 -4.6609 13.2991 C.3 1 UNCH 0.0000 8872 4 C3 -9.7103 -4.6526 11.7949 C.3 1 UNCH -0.2000 8873 5 C4 -9.9817 -5.8977 12.5833 C.3 1 UNCH -0.2000 8874 6 C5 -10.4002 -3.9374 14.1938 C.2 1 UNCH 0.5700 8875 7 O2 -11.3334 -3.2788 13.7536 O.2 1 UNCH -0.5700 8876 8 C6 -10.1670 -4.1088 15.6636 C.3 1 UNCH 0.0000 8877 9 C7 -11.1950 -3.5234 16.6309 C.3 1 UNCH -0.2000 8878 10 C8 -11.1558 -5.0047 16.4079 C.3 1 UNCH -0.2000 8879 11 C9 -8.7346 -4.1316 16.1088 C.2 1 UNCH 0.5700 8880 12 O3 -8.4208 -4.2568 17.2860 O.2 1 UNCH -0.5700 8881 13 C10 -7.7110 -3.9741 15.0280 C.3 1 UNCH 0.0000 8882 14 C11 -6.2497 -3.7853 15.4325 C.3 1 UNCH -0.2000 8883 15 C12 -7.0257 -2.6124 14.9204 C.3 1 UNCH -0.2000 8884 16 H1 -8.8636 -4.6583 11.1158 H 1 UNCH 0.1000 8885 17 H2 -10.5608 -4.0925 11.4199 H 1 UNCH 0.1000 8886 18 H3 -11.0188 -6.1775 12.7353 H 1 UNCH 0.1000 8887 19 H4 -9.3176 -6.7428 12.4318 H 1 UNCH 0.1000 8888 20 H5 -12.0364 -2.9702 16.2265 H 1 UNCH 0.1000 8889 21 H6 -10.8508 -3.1468 17.5889 H 1 UNCH 0.1000 8890 22 H7 -11.9764 -5.4492 15.8546 H 1 UNCH 0.1000 8891 23 H8 -10.7871 -5.6251 17.2185 H 1 UNCH 0.1000 8892 24 H9 -5.9957 -3.8087 16.4874 H 1 UNCH 0.1000 8893 25 H10 -5.4765 -4.2036 14.7961 H 1 UNCH 0.1000 8894 26 H11 -6.7683 -2.2340 13.9365 H 1 UNCH 0.1000 8895 27 H12 -7.2892 -1.8378 15.6332 H 1 UNCH 0.1000 8896@<TRIPOS>BOND 8897 1 1 2 2 8898 2 1 3 1 8899 3 1 13 1 8900 4 3 4 1 8901 5 3 5 1 8902 6 3 6 1 8903 7 4 5 1 8904 8 4 16 1 8905 9 4 17 1 8906 10 5 18 1 8907 11 5 19 1 8908 12 6 7 2 8909 13 6 8 1 8910 14 8 9 1 8911 15 8 10 1 8912 16 8 11 1 8913 17 9 10 1 8914 18 9 20 1 8915 19 9 21 1 8916 20 10 22 1 8917 21 10 23 1 8918 22 11 12 2 8919 23 11 13 1 8920 24 13 14 1 8921 25 13 15 1 8922 26 14 15 1 8923 27 14 24 1 8924 28 14 25 1 8925 29 15 26 1 8926 30 15 27 1 8927@<TRIPOS>SUBSTRUCTURE 8928 1 UNCH 1 8929@<TRIPOS>COMMENT 8930COMMENT TRISPIRO(2.1.2.1.2.1)DODECANE-4,8,12-TRIONE 8931@<TRIPOS>MOLECULE 8932DEBMOM01 8933 11 10 1 0 0 8934SMALL 8935USER_CHARGES 8936@<TRIPOS>ATOM 8937 1 O1 14.4789 1.2575 0.3363 O.2 1 DEBM -0.5700 8938 2 O2 14.5714 3.4520 0.7891 O.3 1 DEBM -0.6500 8939 3 O3 15.3706 4.7475 2.6282 O.3 1 DEBM -0.9000 8940 4 O4 16.3558 4.5074 4.6798 O.2 1 DEBM -0.9000 8941 5 C1 14.7892 2.1687 1.0982 C.2 1 DEBM 0.7056 8942 6 C2 15.4222 1.8503 2.3971 C.2 1 DEBM -0.1356 8943 7 C3 15.8656 2.5953 3.4206 C.2 1 DEBM -0.4000 8944 8 C4 15.8646 4.1025 3.5954 C.2 1 DEBM 1.0500 8945 9 H1 14.8745 4.0887 1.5037 H 1 DEBM 0.5000 8946 10 H2 15.5325 0.7728 2.5034 H 1 DEBM 0.1500 8947 11 H3 16.2993 2.0763 4.2752 H 1 DEBM 0.1500 8948@<TRIPOS>BOND 8949 1 1 5 2 8950 2 2 5 1 8951 3 2 9 1 8952 4 3 8 1 8953 5 4 8 2 8954 6 5 6 1 8955 7 6 7 2 8956 8 6 10 1 8957 9 7 8 1 8958 10 7 11 1 8959@<TRIPOS>SUBSTRUCTURE 8960 1 DEBM 1 8961@<TRIPOS>COMMENT 8962COMMENT GUANIDINIUM HYDROGEN MALEATE (FORM II) 8963@<TRIPOS>MOLECULE 8964DECJAW 8965 21 22 1 0 0 8966SMALL 8967USER_CHARGES 8968@<TRIPOS>ATOM 8969 1 O1 0.3520 3.2066 5.1458 O.3 1 UNCH -0.0191 8970 2 N2 -0.8627 3.8253 5.4491 N.2 1 UNCH -0.4097 8971 3 C3 -1.0634 4.6963 4.4628 C.2 1 UNCH 0.3508 8972 4 C31 -0.0241 4.7177 3.5313 C.2 1 UNCH -0.1810 8973 5 C4 0.2970 5.5138 2.3287 C.3 1 UNCH 0.1810 8974 6 C5 1.8303 5.6090 2.1635 C.3 1 UNCH 0.5030 8975 7 N6 2.4850 4.2772 2.2326 N.3 1 UNCH -0.9060 8976 8 C7 2.1390 3.3398 3.4468 C.3 1 UNCH 0.5770 8977 9 C71 0.8269 3.7435 3.9978 C.2 1 UNCH -0.0400 8978 10 C8 2.0637 1.8834 2.8832 C.2 1 UNCH 0.9060 8979 11 O81 1.9595 1.9332 1.6068 O.2 1 UNCH -0.9000 8980 12 O82 2.2188 0.9315 3.6760 O.3 1 UNCH -0.9000 8981 13 O3 -2.1790 5.4304 4.5118 O.3 1 UNCH -0.5120 8982 14 H41 -0.1409 5.0336 1.4456 H 1 UNCH 0.0000 8983 15 H45 -0.1253 6.5215 2.4039 H 1 UNCH 0.0000 8984 16 H51 2.2786 6.2161 2.9579 H 1 UNCH 0.0000 8985 17 H55 2.0922 6.0449 1.1948 H 1 UNCH 0.0000 8986 18 H61 2.1654 3.6350 1.4586 H 1 UNCH 0.4500 8987 19 H65 3.5017 4.2779 2.1157 H 1 UNCH 0.4500 8988 20 H71 2.9533 3.4684 4.1649 H 1 UNCH 0.0000 8989 21 H3 -2.2894 5.9334 3.6926 H 1 UNCH 0.4500 8990@<TRIPOS>BOND 8991 1 1 2 1 8992 2 1 9 1 8993 3 2 3 2 8994 4 3 4 1 8995 5 3 13 1 8996 6 4 5 1 8997 7 4 9 2 8998 8 5 6 1 8999 9 5 14 1 9000 10 5 15 1 9001 11 6 7 1 9002 12 6 16 1 9003 13 6 17 1 9004 14 7 8 1 9005 15 7 18 1 9006 16 7 19 1 9007 17 8 9 1 9008 18 8 10 1 9009 19 8 20 1 9010 20 10 11 2 9011 21 10 12 1 9012 22 13 21 1 9013@<TRIPOS>SUBSTRUCTURE 9014 1 UNCH 1 9015@<TRIPOS>COMMENT 9016COMMENT (RS)-3-HYDROXY-4,5,6,7-TETRAHYDROISOXAZOLO(5,4-C)PYRIDINE-7 9017@<TRIPOS>MOLECULE 9018DECKUR 9019 30 31 1 0 0 9020SMALL 9021USER_CHARGES 9022@<TRIPOS>ATOM 9023 1 N1 -8.9060 -3.0637 14.8608 N.3 1 UNCH -0.8382 9024 2 C2 -9.1567 -3.3948 13.5434 C.2 1 UNCH -0.0500 9025 3 C3 -8.9806 -4.6144 13.0205 C.2 1 UNCH 0.0288 9026 4 C4 -8.4424 -5.6615 13.9289 C.2 1 UNCH 0.6156 9027 5 N5 -8.1284 -5.2891 15.2320 N.3 1 UNCH -0.6602 9028 6 C6 -7.7836 -6.3404 16.1792 C.3 1 UNCH 0.3001 9029 7 C7 -9.0411 -6.8111 16.9129 C.3 1 UNCH 0.0000 9030 8 C8 -9.7824 -5.6325 17.5541 C.3 1 UNCH 0.0000 9031 9 C9 -10.0224 -4.4956 16.5521 C.3 1 UNCH 0.0000 9032 10 C9_ -8.7093 -4.1103 15.8537 C.3 1 UNCH 0.6692 9033 11 C11 -9.3092 -4.8222 11.5841 C.2 1 UNCH 0.6156 9034 12 O12 -9.7602 -3.9371 10.8630 O.2 1 UNCH -0.5700 9035 13 N13 -9.0890 -6.0678 11.0865 N.3 1 UNCH -0.8000 9036 14 O17 -8.2682 -6.8092 13.5113 O.2 1 UNCH -0.5700 9037 15 C18 -9.1660 -1.7201 15.3683 C.3 1 UNCH 0.3691 9038 16 H2 -9.5133 -2.5675 12.9317 H 1 UNCH 0.1500 9039 17 H61 -7.3059 -7.1838 15.6698 H 1 UNCH 0.0000 9040 18 H62 -7.0549 -5.9316 16.8891 H 1 UNCH 0.0000 9041 19 H71 -9.7135 -7.3107 16.2044 H 1 UNCH 0.0000 9042 20 H72 -8.7741 -7.5460 17.6801 H 1 UNCH 0.0000 9043 21 H81 -10.7389 -5.9739 17.9651 H 1 UNCH 0.0000 9044 22 H82 -9.1903 -5.2506 18.3951 H 1 UNCH 0.0000 9045 23 H91 -10.7674 -4.8201 15.8140 H 1 UNCH 0.0000 9046 24 H92 -10.4506 -3.6332 17.0756 H 1 UNCH 0.0000 9047 25 H92_ -7.9849 -3.7583 16.6001 H 1 UNCH 0.0000 9048 26 H131 -9.2950 -6.2537 10.1162 H 1 UNCH 0.3700 9049 27 H132 -8.7166 -6.8132 11.6724 H 1 UNCH 0.3700 9050 28 H181 -8.6508 -1.5465 16.3190 H 1 UNCH 0.0000 9051 29 H182 -10.2398 -1.5725 15.5233 H 1 UNCH 0.0000 9052 30 H183 -8.8101 -0.9631 14.6609 H 1 UNCH 0.0000 9053@<TRIPOS>BOND 9054 1 1 2 1 9055 2 1 10 1 9056 3 1 15 1 9057 4 2 3 2 9058 5 2 16 1 9059 6 3 4 1 9060 7 3 11 1 9061 8 4 5 am 9062 9 4 14 2 9063 10 5 6 1 9064 11 5 10 1 9065 12 6 7 1 9066 13 6 17 1 9067 14 6 18 1 9068 15 7 8 1 9069 16 7 19 1 9070 17 7 20 1 9071 18 8 9 1 9072 19 8 21 1 9073 20 8 22 1 9074 21 9 10 1 9075 22 9 23 1 9076 23 9 24 1 9077 24 10 25 1 9078 25 11 12 2 9079 26 11 13 am 9080 27 13 26 1 9081 28 13 27 1 9082 29 15 28 1 9083 30 15 29 1 9084 31 15 30 1 9085@<TRIPOS>SUBSTRUCTURE 9086 1 UNCH 1 9087@<TRIPOS>COMMENT 9088COMMENT TRANS-1-METHYL-4-OXO-1,6,7,8,9,9A-HEXAHYDRO-4H-PYRIDO(1,2-A 9089@<TRIPOS>MOLECULE 9090DECRIM 9091 26 27 1 0 0 9092SMALL 9093USER_CHARGES 9094@<TRIPOS>ATOM 9095 1 O1 -8.0627 -3.7054 14.6274 O.3 1 DECR -0.3330 9096 2 N1 -10.0433 -4.2177 13.7919 N.2 1 DECR -0.7470 9097 3 N3 -9.7265 -2.2153 15.1401 N.3 1 DECR -0.8110 9098 4 C1 -9.3525 -3.3393 14.5318 C.2 1 DECR 0.9250 9099 5 C2 -7.9087 -4.8228 13.8605 C.2 1 DECR 0.1400 9100 6 C3 -6.7381 -5.5333 13.6372 C.2 1 DECR -0.1500 9101 7 C4 -6.8645 -6.6512 12.8039 C.2 1 DECR -0.1500 9102 8 C5 -8.0985 -7.0124 12.2442 C.2 1 DECR -0.1500 9103 9 C6 -9.2637 -6.2691 12.4962 C.2 1 DECR -0.1500 9104 10 C7 -9.1380 -5.1539 13.3265 C.2 1 DECR 0.3330 9105 11 C8 -11.4556 -4.3032 13.5121 C.3 1 DECR 0.5140 9106 12 C10 -11.0017 -1.5460 14.8927 C.3 1 DECR 0.4895 9107 13 C11 -8.7639 -1.5438 16.0361 C.3 1 DECR 0.4895 9108 14 H3 -5.7903 -5.2442 14.0760 H 1 DECR 0.1500 9109 15 H4 -5.9831 -7.2549 12.5850 H 1 DECR 0.1500 9110 16 H5 -8.1522 -7.8904 11.5999 H 1 DECR 0.1500 9111 17 H101 -10.9445 -0.4929 15.1854 H 1 DECR 0.0000 9112 18 H102 -11.7870 -2.0293 15.4789 H 1 DECR 0.0000 9113 19 H112 -7.9841 -1.0675 15.4349 H 1 DECR 0.0000 9114 20 H1 -10.2038 -6.5705 12.0482 H 1 DECR 0.1500 9115 21 H2 -11.2428 -1.5766 13.8271 H 1 DECR 0.0000 9116 22 H6 -9.2704 -0.7835 16.6381 H 1 DECR 0.0000 9117 23 H7 -8.3197 -2.2747 16.7190 H 1 DECR 0.0000 9118 24 H8 -11.7492 -5.3164 13.2270 H 1 DECR 0.0000 9119 25 H9 -12.0239 -4.0440 14.4081 H 1 DECR 0.0000 9120 26 H10 -11.7034 -3.6170 12.6984 H 1 DECR 0.0000 9121@<TRIPOS>BOND 9122 1 1 4 1 9123 2 1 5 1 9124 3 2 4 2 9125 4 2 10 1 9126 5 2 11 1 9127 6 3 4 am 9128 7 3 12 1 9129 8 3 13 1 9130 9 5 6 2 9131 10 5 10 1 9132 11 6 7 1 9133 12 6 14 1 9134 13 7 8 2 9135 14 7 15 1 9136 15 8 9 1 9137 16 8 16 1 9138 17 9 10 2 9139 18 9 20 1 9140 19 11 26 1 9141 20 11 25 1 9142 21 11 24 1 9143 22 12 17 1 9144 23 12 18 1 9145 24 12 21 1 9146 25 13 19 1 9147 26 13 22 1 9148 27 13 23 1 9149@<TRIPOS>SUBSTRUCTURE 9150 1 DECR 1 9151@<TRIPOS>COMMENT 9152COMMENT 3-METHYL-2-DIMETHYLAMINOBENZOXAZOLIUM IODIDE MONOHYDRATE 9153@<TRIPOS>MOLECULE 9154DEDCIY 9155 20 21 1 0 0 9156SMALL 9157USER_CHARGES 9158@<TRIPOS>ATOM 9159 1 CL1 -12.5242 -5.2171 15.1876 CL 1 UNCH -0.1770 9160 2 CL2 -9.8869 -1.8339 11.9121 CL 1 UNCH -0.1770 9161 3 CL3 -6.9983 -4.0558 16.8673 CL 1 UNCH -0.2900 9162 4 O1 -5.2447 -3.5189 14.1694 O.2 1 UNCH -0.5700 9163 5 N1 -7.3916 -3.0173 13.4546 N.3 1 UNCH -0.5470 9164 6 C1 -11.0413 -4.5337 14.6412 C.2 1 UNCH 0.1770 9165 7 C2 -11.0641 -3.5703 13.6190 C.2 1 UNCH -0.1500 9166 8 C3 -9.8710 -3.0082 13.1651 C.2 1 UNCH 0.1770 9167 9 C4 -8.6872 -3.4275 13.7481 C.2 1 UNCH 0.1170 9168 10 C5 -8.6600 -4.3846 14.7649 C.2 1 UNCH -0.1435 9169 11 C6 -9.8400 -4.9510 15.2243 C.2 1 UNCH -0.1500 9170 12 C7 -6.4529 -3.6745 14.2453 C.2 1 UNCH 0.5690 9171 13 C8 -7.2326 -4.6206 15.1935 C.3 1 UNCH 0.4945 9172 14 C9 -6.7738 -6.0614 15.0331 C.3 1 UNCH 0.0000 9173 15 H2 -12.0120 -3.2640 13.1834 H 1 UNCH 0.1500 9174 16 H6 -9.8344 -5.6904 16.0204 H 1 UNCH 0.1500 9175 17 H1 -7.1425 -2.3340 12.7516 H 1 UNCH 0.3700 9176 18 H91 -5.7137 -6.1724 15.2880 H 1 UNCH 0.0000 9177 19 H92 -6.8921 -6.4011 13.9971 H 1 UNCH 0.0000 9178 20 H93 -7.3491 -6.7431 15.6696 H 1 UNCH 0.0000 9179@<TRIPOS>BOND 9180 1 1 6 1 9181 2 2 8 1 9182 3 3 13 1 9183 4 4 12 2 9184 5 5 9 1 9185 6 5 12 am 9186 7 5 17 1 9187 8 6 7 2 9188 9 6 11 1 9189 10 7 8 1 9190 11 7 15 1 9191 12 8 9 2 9192 13 9 10 1 9193 14 10 11 2 9194 15 10 13 1 9195 16 11 16 1 9196 17 12 13 1 9197 18 13 14 1 9198 19 14 18 1 9199 20 14 19 1 9200 21 14 20 1 9201@<TRIPOS>SUBSTRUCTURE 9202 1 UNCH 1 9203@<TRIPOS>COMMENT 9204COMMENT 3,5,7-TRICHLORO-3-METHYL-3H-INDOL-2-ONE 9205@<TRIPOS>MOLECULE 9206DEDSIO 9207 30 30 1 0 0 9208SMALL 9209USER_CHARGES 9210@<TRIPOS>ATOM 9211 1 I1 -5.9277 -3.7485 17.5165 I 1 DEDS -0.1900 9212 2 N1 -7.6031 -5.6789 15.2548 N.3 1 DEDS -0.3290 9213 3 O1 -9.1485 -7.0536 16.3866 O.2 1 DEDS -0.5700 9214 4 C1 -8.0396 -6.6712 16.0915 C.2 1 DEDS 0.5770 9215 5 C2 -6.6071 -7.0835 16.4559 C.3 1 DEDS 0.0530 9216 6 C3 -6.1729 -6.0175 15.4274 C.3 1 DEDS 0.2250 9217 7 C4 -5.2773 -4.8394 15.8054 C.3 1 DEDS 0.1900 9218 8 C5 -8.2644 -4.8552 14.4181 C.1 1 DEDS 0.0440 9219 9 C6 -8.8468 -4.1161 13.6732 C.1 1 DEDS -0.1050 9220 10 C7 -9.5386 -3.2286 12.7774 C.2 1 DEDS 0.8250 9221 11 O2 -8.9902 -2.8082 11.7717 O.2 1 DEDS -0.5700 9222 12 O3 -10.7945 -2.9591 13.2053 O.3 1 DEDS -0.4300 9223 13 C8 -11.6616 -2.0825 12.4433 C.3 1 DEDS 0.2800 9224 14 C9 -11.0854 -0.6646 12.3609 C.3 1 DEDS 0.0000 9225 15 C10 -12.9718 -2.0345 13.2440 C.3 1 DEDS 0.0000 9226 16 C11 -11.9567 -2.6611 11.0550 C.3 1 DEDS 0.0000 9227 17 H21 -6.3491 -6.9088 17.5022 H 1 DEDS 0.0000 9228 18 H22 -6.3637 -8.1140 16.1833 H 1 DEDS 0.0000 9229 19 H3 -5.7854 -6.4814 14.5077 H 1 DEDS 0.0000 9230 20 H41 -4.2636 -5.2123 15.9925 H 1 DEDS 0.0000 9231 21 H42 -5.1997 -4.1530 14.9539 H 1 DEDS 0.0000 9232 22 H91 -11.8086 0.0350 11.9280 H 1 DEDS 0.0000 9233 23 H92 -10.8019 -0.3018 13.3553 H 1 DEDS 0.0000 9234 24 H93 -10.1827 -0.6256 11.7439 H 1 DEDS 0.0000 9235 25 H101 -13.7192 -1.3943 12.7638 H 1 DEDS 0.0000 9236 26 H102 -12.7948 -1.6590 14.2587 H 1 DEDS 0.0000 9237 27 H103 -13.3969 -3.0388 13.3562 H 1 DEDS 0.0000 9238 28 H111 -11.0696 -2.6584 10.4143 H 1 DEDS 0.0000 9239 29 H112 -12.7341 -2.0860 10.5406 H 1 DEDS 0.0000 9240 30 H113 -12.2865 -3.7034 11.1303 H 1 DEDS 0.0000 9241@<TRIPOS>BOND 9242 1 1 7 1 9243 2 2 4 am 9244 3 2 6 1 9245 4 2 8 1 9246 5 3 4 2 9247 6 4 5 1 9248 7 5 6 1 9249 8 5 17 1 9250 9 5 18 1 9251 10 6 7 1 9252 11 6 19 1 9253 12 7 20 1 9254 13 7 21 1 9255 14 8 9 3 9256 15 9 10 1 9257 16 10 11 2 9258 17 10 12 1 9259 18 12 13 1 9260 19 13 14 1 9261 20 13 15 1 9262 21 13 16 1 9263 22 14 22 1 9264 23 14 23 1 9265 24 14 24 1 9266 25 15 25 1 9267 26 15 26 1 9268 27 15 27 1 9269 28 16 28 1 9270 29 16 29 1 9271 30 16 30 1 9272@<TRIPOS>SUBSTRUCTURE 9273 1 DEDS 1 9274@<TRIPOS>COMMENT 9275COMMENT 3-(4-IODOMETHYL-2-OXO-1-AZETIDINYL)-PROPYNOIC ACID T-BUTYL 9276@<TRIPOS>MOLECULE 9277DEFGIE 9278 24 24 1 0 0 9279SMALL 9280USER_CHARGES 9281@<TRIPOS>ATOM 9282 1 O1 -7.6503 -1.9638 17.5989 O.3 1 DEFG -0.6330 9283 2 O2 -8.2970 -8.6174 11.9631 O.2 1 DEFG -0.5700 9284 3 N1 -7.8676 -3.2432 15.4362 N.3 1 DEFG -0.4580 9285 4 N2 -8.7696 -2.2352 15.6402 N.2 1 DEFG -0.2490 9286 5 N3 -8.5539 -1.6405 16.7510 N.2 1 DEFG 0.7410 9287 6 N4 -10.4153 -7.9000 11.6863 N.3 1 DEFG -0.8000 9288 7 C1 -8.2447 -4.3502 14.6567 C.2 1 DEFG 0.1000 9289 8 C2 -7.4565 -5.5082 14.6883 C.2 1 DEFG -0.1500 9290 9 C3 -7.7630 -6.6105 13.8830 C.2 1 DEFG -0.1500 9291 10 C4 -8.8600 -6.5678 13.0169 C.2 1 DEFG 0.0862 9292 11 C5 -9.6269 -5.4011 12.9415 C.2 1 DEFG -0.1500 9293 12 C6 -9.3129 -4.3018 13.7508 C.2 1 DEFG -0.1500 9294 13 C7 -9.4532 -0.5219 17.0486 C.3 1 DEFG 0.0990 9295 14 C8 -9.1468 -7.7630 12.1793 C.2 1 DEFG 0.5438 9296 15 H1 -7.2929 -3.4518 16.2594 H 1 DEFG 0.4000 9297 16 H2 -6.5894 -5.5640 15.3427 H 1 DEFG 0.1500 9298 17 H3 -7.1384 -7.5008 13.9309 H 1 DEFG 0.1500 9299 18 H41 -10.6146 -8.7831 11.2330 H 1 DEFG 0.3700 9300 19 H42 -11.1979 -7.3917 12.0710 H 1 DEFG 0.3700 9301 20 H5 -10.4493 -5.3117 12.2384 H 1 DEFG 0.1500 9302 21 H6 -9.9079 -3.3965 13.6574 H 1 DEFG 0.1500 9303 22 H71 -9.1601 -0.0677 17.9985 H 1 DEFG 0.0000 9304 23 H72 -10.4738 -0.9061 17.1196 H 1 DEFG 0.0000 9305 24 H73 -9.3720 0.2148 16.2455 H 1 DEFG 0.0000 9306@<TRIPOS>BOND 9307 1 1 5 1 9308 2 2 14 2 9309 3 3 15 1 9310 4 3 7 1 9311 5 3 4 1 9312 6 4 5 2 9313 7 5 13 1 9314 8 6 19 1 9315 9 6 18 1 9316 10 6 14 am 9317 11 7 12 1 9318 12 7 8 2 9319 13 8 16 1 9320 14 8 9 1 9321 15 9 17 1 9322 16 9 10 2 9323 17 10 14 1 9324 18 10 11 1 9325 19 11 20 1 9326 20 11 12 2 9327 21 12 21 1 9328 22 13 24 1 9329 23 13 23 1 9330 24 13 22 1 9331@<TRIPOS>SUBSTRUCTURE 9332 1 DEFG 1 9333@<TRIPOS>COMMENT 9334COMMENT 3-(4-CARBAMOYLPHENYL)-1-METHYLTRIAZENE 1-OXIDE (ANTITUMOUR 9335@<TRIPOS>MOLECULE 9336DEFLEF 9337 30 31 1 0 0 9338SMALL 9339USER_CHARGES 9340@<TRIPOS>ATOM 9341 1 C7 -9.1314 -3.5948 15.6257 C.3 1 DEFL 0.6002 9342 2 N1 -7.7250 -3.6049 15.3432 N.3 1 DEFL -0.3441 9343 3 N11 -6.9334 -2.5823 15.8506 N.2 1 DEFL 1.0240 9344 4 O12 -7.5588 -1.6178 16.2889 O.3 1 DEFL -0.5200 9345 5 O13 -5.7189 -2.7332 15.7835 O.2 1 DEFL -0.5200 9346 6 C2 -7.2435 -4.8845 15.1191 C.2 1 DEFL 0.6900 9347 7 O21 -6.0872 -5.2548 15.0130 O.2 1 DEFL -0.5700 9348 8 N3 -8.3595 -5.7414 14.9780 N.3 1 DEFL -0.4201 9349 9 C31 -8.3523 -6.9662 15.6140 C.2 1 DEFL 0.5690 9350 10 C33 -7.1899 -7.8774 15.3173 C.3 1 DEFL 0.0610 9351 11 O32 -9.2218 -7.2723 16.4290 O.2 1 DEFL -0.5700 9352 12 C8 -9.5719 -4.9472 15.0440 C.3 1 DEFL 0.6002 9353 13 N4 -10.0990 -4.5535 13.7691 N.3 1 DEFL -0.3441 9354 14 N41 -10.7339 -5.5078 12.9842 N.2 1 DEFL 1.0240 9355 15 O43 -10.5619 -6.6701 13.3489 O.3 1 DEFL -0.5200 9356 16 O42 -11.3625 -5.1013 12.0137 O.2 1 DEFL -0.5200 9357 17 C5 -10.4324 -3.2093 13.7310 C.2 1 DEFL 0.6900 9358 18 O51 -11.0421 -2.6006 12.8689 O.2 1 DEFL -0.5700 9359 19 N6 -9.8896 -2.6024 14.8872 N.3 1 DEFL -0.4201 9360 20 C61 -10.6610 -1.7109 15.6047 C.2 1 DEFL 0.5690 9361 21 C62 -11.2269 -0.5395 14.8449 C.3 1 DEFL 0.0610 9362 22 O63 -10.9224 -1.8980 16.7924 O.2 1 DEFL -0.5700 9363 23 H1 -10.3778 -5.3843 15.6469 H 1 DEFL 0.0000 9364 24 H2 -9.2798 -3.5739 16.7128 H 1 DEFL 0.0000 9365 25 H3 -12.2319 -0.7810 14.4902 H 1 DEFL 0.0000 9366 26 H4 -11.2764 0.3258 15.5124 H 1 DEFL 0.0000 9367 27 H5 -10.5849 -0.2723 14.0011 H 1 DEFL 0.0000 9368 28 H6 -6.4077 -7.7332 16.0666 H 1 DEFL 0.0000 9369 29 H7 -7.5352 -8.9149 15.3490 H 1 DEFL 0.0000 9370 30 H8 -6.7905 -7.6904 14.3167 H 1 DEFL 0.0000 9371@<TRIPOS>BOND 9372 1 1 24 1 9373 2 1 19 1 9374 3 1 12 1 9375 4 1 2 1 9376 5 2 6 am 9377 6 2 3 1 9378 7 3 5 2 9379 8 3 4 1 9380 9 6 8 am 9381 10 6 7 2 9382 11 8 12 1 9383 12 8 9 am 9384 13 9 11 2 9385 14 9 10 1 9386 15 10 30 1 9387 16 10 29 1 9388 17 10 28 1 9389 18 12 23 1 9390 19 12 13 1 9391 20 13 17 am 9392 21 13 14 1 9393 22 14 16 2 9394 23 14 15 1 9395 24 17 19 am 9396 25 17 18 2 9397 26 19 20 am 9398 27 20 22 2 9399 28 20 21 1 9400 29 21 27 1 9401 30 21 26 1 9402 31 21 25 1 9403@<TRIPOS>SUBSTRUCTURE 9404 1 DEFL 1 9405@<TRIPOS>COMMENT 9406COMMENT 1,4-DIACETYL-3,6-DINITROTETRAHYDROIMIDAZO(4,5-D)IMIDAZOLE-2 9407@<TRIPOS>MOLECULE 9408DEFPUZ 9409 18 18 1 0 0 9410SMALL 9411USER_CHARGES 9412@<TRIPOS>ATOM 9413 1 S1 -8.5280 -2.2949 13.2039 S.3 1 DEFP 0.1277 9414 2 N1 -8.2249 -3.8928 12.8813 N.2 1 DEFP -0.5095 9415 3 N2 -9.3793 -3.9515 14.8870 N.2 1 DEFP -0.7470 9416 4 N3 -8.6318 -5.9843 13.9011 N.3 1 DEFP -0.8521 9417 5 N4 -9.8482 -1.7000 15.4686 N.3 1 DEFP -0.7320 9418 6 C1 -8.7227 -4.6391 13.8672 C.2 1 DEFP 0.7048 9419 7 C2 -9.3457 -2.6327 14.6834 C.2 1 DEFP 0.8250 9420 8 C3 -10.0374 -4.6671 15.9618 C.3 1 DEFP 0.5140 9421 9 C4 -7.8678 -6.6834 12.8794 C.3 1 DEFP 0.3691 9422 10 H3 -8.6379 -6.4818 14.7822 H 1 DEFP 0.4000 9423 11 H410 -9.7421 -0.7401 15.1667 H 1 DEFP 0.4500 9424 12 H420 -10.3029 -1.9385 16.3336 H 1 DEFP 0.4500 9425 13 H31 -10.7085 -5.4281 15.5524 H 1 DEFP 0.0000 9426 14 H32 -10.6371 -3.9859 16.5691 H 1 DEFP 0.0000 9427 15 H33 -9.2838 -5.1330 16.6031 H 1 DEFP 0.0000 9428 16 H41 -8.2268 -6.4407 11.8736 H 1 DEFP 0.0000 9429 17 H42 -7.9808 -7.7633 13.0184 H 1 DEFP 0.0000 9430 18 H43 -6.8022 -6.4427 12.9546 H 1 DEFP 0.0000 9431@<TRIPOS>BOND 9432 1 1 7 1 9433 2 1 2 1 9434 3 2 6 2 9435 4 3 8 1 9436 5 3 7 2 9437 6 3 6 am 9438 7 4 10 1 9439 8 4 9 1 9440 9 4 6 am 9441 10 5 12 1 9442 11 5 11 1 9443 12 5 7 am 9444 13 8 15 1 9445 14 8 14 1 9446 15 8 13 1 9447 16 9 18 1 9448 17 9 17 1 9449 18 9 16 1 9450@<TRIPOS>SUBSTRUCTURE 9451 1 DEFP 1 9452@<TRIPOS>COMMENT 9453COMMENT 5-IMINO-4-METHYL-3-METHYLAMINO-4,5-DIHYDRO-1,2,4-THIADIAZOL 9454@<TRIPOS>MOLECULE 9455DEFTUD 9456 27 28 1 0 0 9457SMALL 9458USER_CHARGES 9459@<TRIPOS>ATOM 9460 1 N1 -9.1304 -4.4663 14.8318 N.3 1 DEFT -0.1150 9461 2 N2 -8.5890 -3.2579 14.5227 N.2 1 DEFT -0.0620 9462 3 N3 -7.3806 -3.1618 14.2557 N.2 1 DEFT -0.2110 9463 4 C4 -6.5630 -4.2637 14.2750 C.2 1 DEFT 0.7110 9464 5 N41 -5.2113 -4.0950 13.9826 N.3 1 DEFT -0.7882 9465 6 C42 -4.3709 -5.2668 13.7647 C.3 1 DEFT 0.3691 9466 7 C43 -4.7392 -2.8578 13.3775 C.3 1 DEFT 0.3691 9467 8 N5 -7.0060 -5.4448 14.5547 N.2 1 DEFT -0.6610 9468 9 C6 -8.3283 -5.6049 14.8435 C.2 1 DEFT 0.8410 9469 10 O61 -8.7337 -6.7369 15.0927 O.2 1 DEFT -0.5700 9470 11 C11 -10.5409 -4.4221 15.1188 C.2 1 DEFT 0.1170 9471 12 C12 -11.2387 -3.1967 15.0519 C.2 1 DEFT -0.1500 9472 13 C13 -12.6095 -3.1105 15.3237 C.2 1 DEFT -0.1500 9473 14 C14 -13.3222 -4.2501 15.6714 C.2 1 DEFT -0.1500 9474 15 C15 -12.6626 -5.4707 15.7468 C.2 1 DEFT -0.1500 9475 16 C16 -11.2897 -5.5545 15.4742 C.2 1 DEFT -0.1500 9476 17 H12 -10.7301 -2.2731 14.7845 H 1 DEFT 0.1500 9477 18 H13 -13.1146 -2.1498 15.2622 H 1 DEFT 0.1500 9478 19 H14 -14.3862 -4.1889 15.8836 H 1 DEFT 0.1500 9479 20 H15 -13.2113 -6.3694 16.0194 H 1 DEFT 0.1500 9480 21 H16 -10.8465 -6.5414 15.5569 H 1 DEFT 0.1500 9481 22 H421 -3.3100 -4.9960 13.7350 H 1 DEFT 0.0000 9482 23 H422 -4.4871 -5.9936 14.5759 H 1 DEFT 0.0000 9483 24 H423 -4.6278 -5.7494 12.8160 H 1 DEFT 0.0000 9484 25 H431 -3.6453 -2.8023 13.3833 H 1 DEFT 0.0000 9485 26 H432 -5.0806 -2.7866 12.3397 H 1 DEFT 0.0000 9486 27 H433 -5.1015 -1.9844 13.9300 H 1 DEFT 0.0000 9487@<TRIPOS>BOND 9488 1 1 11 1 9489 2 1 9 am 9490 3 1 2 1 9491 4 2 3 2 9492 5 3 4 am 9493 6 4 8 2 9494 7 4 5 am 9495 8 5 7 1 9496 9 5 6 1 9497 10 6 24 1 9498 11 6 23 1 9499 12 6 22 1 9500 13 7 27 1 9501 14 7 26 1 9502 15 7 25 1 9503 16 8 9 am 9504 17 9 10 2 9505 18 11 16 1 9506 19 11 12 2 9507 20 12 17 1 9508 21 12 13 1 9509 22 13 18 1 9510 23 13 14 2 9511 24 14 19 1 9512 25 14 15 1 9513 26 15 20 1 9514 27 15 16 2 9515 28 16 21 1 9516@<TRIPOS>SUBSTRUCTURE 9517 1 DEFT 1 9518@<TRIPOS>COMMENT 9519COMMENT 4-DIMETHYLAMINO-1-PHENYL-1,2,3,5-TETRAZIN-6-ONE (AT 278 DEG 9520@<TRIPOS>MOLECULE 9521DEFVAL 9522 31 32 1 0 0 9523SMALL 9524USER_CHARGES 9525@<TRIPOS>ATOM 9526 1 N1 -8.4342 -2.8238 13.3977 N.2 1 DEFV -0.0930 9527 2 N2 -9.6934 -2.3943 13.4555 N.2 1 DEFV 0.3930 9528 3 C3 -9.7066 -0.8815 13.7261 C.2 1 DEFV 1.1100 9529 4 O31 -10.7615 -0.2874 13.8358 O.2 1 DEFV -0.5700 9530 5 N4 -8.4129 -0.5401 13.8155 N.2 1 DEFV -0.6610 9531 6 C5 -7.7341 -1.6374 13.6288 C.2 1 DEFV 0.7110 9532 7 N51 -6.3513 -1.6309 13.6475 N.3 1 DEFV -0.7882 9533 8 C52 -5.5859 -2.8741 13.7159 C.3 1 DEFV 0.3691 9534 9 C53 -5.6226 -0.4337 14.0725 C.3 1 DEFV 0.3691 9535 10 N21 -10.7805 -3.0429 13.2910 N.3 1 DEFV -0.3400 9536 11 C22 -10.7486 -4.3803 13.7632 C.2 1 DEFV 0.1000 9537 12 C23 -11.4270 -4.7162 14.9447 C.2 1 DEFV -0.1500 9538 13 C24 -11.3694 -6.0168 15.4530 C.2 1 DEFV -0.1500 9539 14 C25 -10.6424 -7.0082 14.7871 C.2 1 DEFV -0.1435 9540 15 C26 -9.9534 -6.6759 13.6170 C.2 1 DEFV -0.1500 9541 16 C27 -10.0077 -5.3760 13.1075 C.2 1 DEFV -0.1500 9542 17 C28 -10.5627 -8.3991 15.3482 C.3 1 DEFV 0.1435 9543 18 H23 -12.0109 -3.9795 15.4934 H 1 DEFV 0.1500 9544 19 H24 -11.9025 -6.2572 16.3723 H 1 DEFV 0.1500 9545 20 H26 -9.3794 -7.4357 13.0880 H 1 DEFV 0.1500 9546 21 H27 -9.4839 -5.1663 12.1769 H 1 DEFV 0.1500 9547 22 H281 -9.7132 -8.4771 16.0335 H 1 DEFV 0.0000 9548 23 H282 -11.4797 -8.6548 15.8894 H 1 DEFV 0.0000 9549 24 H283 -10.4417 -9.1366 14.5479 H 1 DEFV 0.0000 9550 25 H521 -5.9717 -3.6119 13.0047 H 1 DEFV 0.0000 9551 26 H522 -4.5327 -2.7101 13.4646 H 1 DEFV 0.0000 9552 27 H523 -5.6404 -3.2953 14.7249 H 1 DEFV 0.0000 9553 28 H531 -6.0181 0.4616 13.5813 H 1 DEFV 0.0000 9554 29 H532 -5.7030 -0.3081 15.1571 H 1 DEFV 0.0000 9555 30 H533 -4.5614 -0.4978 13.8095 H 1 DEFV 0.0000 9556 31 H1 -11.6614 -2.5831 13.5411 H 1 DEFV 0.4000 9557@<TRIPOS>BOND 9558 1 1 6 am 9559 2 1 2 2 9560 3 2 10 1 9561 4 2 3 am 9562 5 3 5 am 9563 6 3 4 2 9564 7 5 6 2 9565 8 6 7 am 9566 9 7 9 1 9567 10 7 8 1 9568 11 8 27 1 9569 12 8 26 1 9570 13 8 25 1 9571 14 9 30 1 9572 15 9 29 1 9573 16 9 28 1 9574 17 10 31 1 9575 18 10 11 1 9576 19 11 16 2 9577 20 11 12 1 9578 21 12 18 1 9579 22 12 13 2 9580 23 13 19 1 9581 24 13 14 1 9582 25 14 17 1 9583 26 14 15 2 9584 27 15 20 1 9585 28 15 16 1 9586 29 16 21 1 9587 30 17 24 1 9588 31 17 23 1 9589 32 17 22 1 9590@<TRIPOS>SUBSTRUCTURE 9591 1 DEFV 1 9592@<TRIPOS>COMMENT 9593COMMENT 5-DIMETHYLAMINO-2,3-DIHYDRO-3-OXO-2-P-TOLYLIMINO-1H-1,2,4-T 9594@<TRIPOS>MOLECULE 9595DEFYUI 9596 18 18 1 0 0 9597SMALL 9598USER_CHARGES 9599@<TRIPOS>ATOM 9600 1 S1 4.5351 0.7753 0.6190 S.2 1 UNCH -0.3800 9601 2 S2 7.4260 0.8164 1.2032 S.3 1 UNCH -0.3210 9602 3 N1 3.5463 -2.0837 1.7633 N.3 1 UNCH -0.9000 9603 4 C1 5.8668 -0.0165 1.2808 C.2 1 UNCH 0.5066 9604 5 C2 5.9053 -1.3749 1.9129 C.2 1 UNCH -0.1238 9605 6 C3 4.8712 -2.2232 2.0768 C.2 1 UNCH -0.0382 9606 7 C4 5.3188 -3.5162 2.7079 C.3 1 UNCH 0.1382 9607 8 C5 6.6837 -3.1661 3.2747 C.3 1 UNCH 0.0000 9608 9 C6 7.1754 -1.9886 2.4421 C.3 1 UNCH 0.1382 9609 10 H3 6.9476 1.9186 0.6084 H 1 UNCH 0.1800 9610 11 H1 3.0791 -2.9453 1.4923 H 1 UNCH 0.4000 9611 12 H2 3.3440 -1.3084 1.1300 H 1 UNCH 0.4000 9612 13 H41 4.6414 -3.8505 3.5003 H 1 UNCH 0.0000 9613 14 H42 5.3906 -4.3023 1.9481 H 1 UNCH 0.0000 9614 15 H51 6.5838 -2.8628 4.3252 H 1 UNCH 0.0000 9615 16 H52 7.3764 -4.0132 3.2456 H 1 UNCH 0.0000 9616 17 H61 7.7524 -1.3119 3.0793 H 1 UNCH 0.0000 9617 18 H62 7.8066 -2.3317 1.6146 H 1 UNCH 0.0000 9618@<TRIPOS>BOND 9619 1 1 4 2 9620 2 2 4 1 9621 3 2 10 1 9622 4 3 6 1 9623 5 3 11 1 9624 6 3 12 1 9625 7 4 5 1 9626 8 5 6 2 9627 9 5 9 1 9628 10 6 7 1 9629 11 7 8 1 9630 12 7 13 1 9631 13 7 14 1 9632 14 8 9 1 9633 15 8 15 1 9634 16 8 16 1 9635 17 9 17 1 9636 18 9 18 1 9637@<TRIPOS>SUBSTRUCTURE 9638 1 UNCH 1 9639@<TRIPOS>COMMENT 9640COMMENT 2-IMINOCYCLOPENTANE-DITHIOIC ACID 9641@<TRIPOS>MOLECULE 9642DEGLUW 9643 14 13 1 0 0 9644SMALL 9645USER_CHARGES 9646@<TRIPOS>ATOM 9647 1 CL1 -7.0655 -3.0586 13.4596 CL 1 DEGL -0.1990 9648 2 N1 -9.5673 -2.7463 13.5025 N.3 1 DEGL -0.7544 9649 3 N2 -8.8127 -4.6800 14.6042 N.2 1 DEGL -0.8334 9650 4 C1 -8.6274 -3.5633 13.9103 C.2 1 DEGL 0.9078 9651 5 C2 -10.1616 -5.1183 14.9949 C.3 1 DEGL 0.4895 9652 6 C3 -7.6713 -5.5292 15.0128 C.3 1 DEGL 0.4895 9653 7 H3 -10.5459 -2.8959 13.6839 H 1 DEGL 0.4500 9654 8 H4 -9.2827 -1.9268 12.9795 H 1 DEGL 0.4500 9655 9 H21 -10.6231 -4.3504 15.6227 H 1 DEGL 0.0000 9656 10 H22 -10.7648 -5.2756 14.0958 H 1 DEGL 0.0000 9657 11 H23 -10.1260 -6.0544 15.5588 H 1 DEGL 0.0000 9658 12 H31 -6.9997 -4.9543 15.6572 H 1 DEGL 0.0000 9659 13 H32 -8.0185 -6.4018 15.5737 H 1 DEGL 0.0000 9660 14 H33 -7.1420 -5.8837 14.1234 H 1 DEGL 0.0000 9661@<TRIPOS>BOND 9662 1 1 4 1 9663 2 2 8 1 9664 3 2 7 1 9665 4 2 4 am 9666 5 3 6 1 9667 6 3 5 1 9668 7 3 4 2 9669 8 5 11 1 9670 9 5 10 1 9671 10 5 9 1 9672 11 6 14 1 9673 12 6 13 1 9674 13 6 12 1 9675@<TRIPOS>SUBSTRUCTURE 9676 1 DEGL 1 9677@<TRIPOS>COMMENT 9678COMMENT N,N-DIMETHYL-CHLOROFORMAMIDINIUM CHLORIDE MONOHYDRATE 9679@<TRIPOS>MOLECULE 9680DEGRIQ 9681 37 40 1 0 0 9682SMALL 9683USER_CHARGES 9684@<TRIPOS>ATOM 9685 1 C1 -7.9857 -5.7114 17.0579 C.2 1 DEGR -0.1500 9686 2 C2 -6.5959 -5.7507 16.8925 C.2 1 DEGR -0.1435 9687 3 C3 -5.9181 -4.5743 16.5569 C.2 1 DEGR -0.1500 9688 4 C4 -6.6205 -3.3820 16.3672 C.2 1 DEGR -0.1500 9689 5 C5 -8.0109 -3.3379 16.5219 C.2 1 DEGR 0.1000 9690 6 C6 -8.8966 -1.8414 14.8803 C.3 1 DEGR 0.5126 9691 7 C7 -10.1023 -2.5606 14.3144 C.2 1 DEGR -0.1435 9692 8 C8 -10.3294 -2.5699 12.9286 C.2 1 DEGR -0.1500 9693 9 C9 -11.4422 -3.2273 12.3901 C.2 1 DEGR -0.1435 9694 10 C10 -12.3182 -3.8963 13.2509 C.2 1 DEGR -0.1500 9695 11 C11 -12.1011 -3.8854 14.6307 C.2 1 DEGR -0.1500 9696 12 C12 -11.0015 -3.2137 15.1772 C.2 1 DEGR 0.1000 9697 13 C13 -10.2021 -4.4947 17.0327 C.3 1 DEGR 0.5126 9698 14 C14 -8.6982 -4.5172 16.8627 C.2 1 DEGR -0.1435 9699 15 C15 -9.9814 -2.0971 17.0147 C.3 1 DEGR 0.7382 9700 16 C16 -5.8376 -7.0227 17.1305 C.3 1 DEGR 0.1435 9701 17 C17 -11.6576 -3.2664 10.9063 C.3 1 DEGR 0.1435 9702 18 N1 -8.7016 -2.1166 16.3161 N.3 1 DEGR -0.8382 9703 19 N2 -10.7987 -3.2239 16.5807 N.3 1 DEGR -0.8382 9704 20 H1 -8.5219 -6.6173 17.3332 H 1 DEGR 0.1500 9705 21 H3 -4.8368 -4.5751 16.4426 H 1 DEGR 0.1500 9706 22 H4 -6.0781 -2.4754 16.1129 H 1 DEGR 0.1500 9707 23 H61 -9.0607 -0.7626 14.7625 H 1 DEGR 0.0000 9708 24 H62 -8.0001 -2.0909 14.2981 H 1 DEGR 0.0000 9709 25 H8 -9.6286 -2.0652 12.2667 H 1 DEGR 0.1500 9710 26 H10 -13.1800 -4.4282 12.8552 H 1 DEGR 0.1500 9711 27 H11 -12.8013 -4.3953 15.2869 H 1 DEGR 0.1500 9712 28 H131 -10.4232 -4.6105 18.1015 H 1 DEGR 0.0000 9713 29 H132 -10.6530 -5.3547 16.5210 H 1 DEGR 0.0000 9714 30 H151 -10.5062 -1.1488 16.8309 H 1 DEGR 0.0000 9715 31 H152 -9.8253 -2.1309 18.1024 H 1 DEGR 0.0000 9716 32 H161 -4.9325 -7.0594 16.5151 H 1 DEGR 0.0000 9717 33 H162 -6.4450 -7.8946 16.8659 H 1 DEGR 0.0000 9718 34 H163 -5.5521 -7.0965 18.1844 H 1 DEGR 0.0000 9719 35 H171 -11.2785 -2.3547 10.4326 H 1 DEGR 0.0000 9720 36 H172 -12.7241 -3.3363 10.6678 H 1 DEGR 0.0000 9721 37 H173 -11.1415 -4.1301 10.4760 H 1 DEGR 0.0000 9722@<TRIPOS>BOND 9723 1 1 2 2 9724 2 1 14 1 9725 3 1 20 1 9726 4 2 3 1 9727 5 2 16 1 9728 6 3 4 2 9729 7 3 21 1 9730 8 4 5 1 9731 9 4 22 1 9732 10 5 14 2 9733 11 5 18 1 9734 12 6 7 1 9735 13 6 18 1 9736 14 6 23 1 9737 15 6 24 1 9738 16 7 8 2 9739 17 7 12 1 9740 18 8 9 1 9741 19 8 25 1 9742 20 9 10 2 9743 21 9 17 1 9744 22 10 11 1 9745 23 10 26 1 9746 24 11 12 2 9747 25 11 27 1 9748 26 12 19 1 9749 27 13 14 1 9750 28 13 19 1 9751 29 13 28 1 9752 30 13 29 1 9753 31 15 18 1 9754 32 15 19 1 9755 33 15 30 1 9756 34 15 31 1 9757 35 16 32 1 9758 36 16 33 1 9759 37 16 34 1 9760 38 17 35 1 9761 39 17 36 1 9762 40 17 37 1 9763@<TRIPOS>SUBSTRUCTURE 9764 1 DEGR 1 9765@<TRIPOS>COMMENT 9766COMMENT DIOXANE 1,5,13-TRIMETHYL-1-AZONIA-9-AZATETRACYCLO(7.7.1.0-2 9767@<TRIPOS>MOLECULE 9768DEKRUG 9769 18 19 1 0 0 9770SMALL 9771USER_CHARGES 9772@<TRIPOS>ATOM 9773 1 N1 -7.8865 -4.6665 14.3584 N.3 1 CHGB -0.6602 9774 2 C1 -8.0729 -5.6408 13.3123 C.3 1 CHGB 0.3001 9775 3 C2 -6.6569 -4.1885 14.7514 C.2 1 CHGB 0.6900 9776 4 O2 -5.5627 -4.6332 14.4383 O.2 1 CHGB -0.5700 9777 5 N3 -6.8386 -3.1297 15.5768 N.3 1 CHGB -0.4900 9778 6 C4 -8.1605 -2.8053 15.6746 C.2 1 CHGB 0.5690 9779 7 O4 -8.5763 -1.8994 16.3863 O.2 1 CHGB -0.5700 9780 8 C5 -8.9540 -3.7643 14.7652 C.3 1 CHGB 0.7021 9781 9 C6 -9.6253 -3.0593 13.6166 C.2 1 CHGB 0.2890 9782 10 O6 -9.0375 -2.3973 12.7662 O.2 1 CHGB -0.5700 9783 11 N7 -10.9235 -3.3216 13.6742 N.3 1 CHGB -0.5600 9784 12 C8 -11.1332 -4.1376 14.7033 C.2 1 CHGB 0.5000 9785 13 O8 -12.2132 -4.5926 15.0578 O.2 1 CHGB -0.5700 9786 14 O9 -9.9888 -4.4773 15.3670 O.3 1 CHGB -0.4300 9787 15 H11 -7.1997 -6.2969 13.2543 H 1 CHGB 0.0000 9788 16 H12 -8.9619 -6.2404 13.5231 H 1 CHGB 0.0000 9789 17 H13 -8.1838 -5.1276 12.3532 H 1 CHGB 0.0000 9790 18 H3 -6.0961 -2.6200 16.0165 H 1 CHGB 0.3700 9791@<TRIPOS>BOND 9792 1 1 8 1 9793 2 1 3 am 9794 3 1 2 1 9795 4 2 17 1 9796 5 2 16 1 9797 6 2 15 1 9798 7 3 5 am 9799 8 3 4 2 9800 9 5 18 1 9801 10 5 6 am 9802 11 6 8 1 9803 12 6 7 2 9804 13 8 14 1 9805 14 8 9 1 9806 15 9 11 am 9807 16 9 10 2 9808 17 11 12 am 9809 18 12 14 1 9810 19 12 13 2 9811@<TRIPOS>SUBSTRUCTURE 9812 1 CHGB 1 9813@<TRIPOS>COMMENT 9814COMMENT METHYLAMMONIUM 1-METHYLCAFFOLIDE 9815@<TRIPOS>MOLECULE 9816DEMBIG 9817 23 24 1 0 0 9818SMALL 9819USER_CHARGES 9820@<TRIPOS>ATOM 9821 1 N1 -7.7445 -3.7916 15.2852 N.2 1 UNCH -0.1260 9822 2 N2 -7.1959 -4.2918 14.2766 N.2 1 UNCH -0.0620 9823 3 N3 -7.8642 -5.2231 13.5143 N.3 1 UNCH -0.2981 9824 4 C4 -9.1503 -5.6685 13.7609 C.2 1 UNCH 0.6390 9825 5 N5 -9.6756 -5.0676 14.8855 N.3 1 UNCH 0.2942 9826 6 C6 -10.9052 -5.2472 15.4531 C.2 1 UNCH 0.0365 9827 7 N7 -11.0541 -4.5019 16.5242 N.2 1 UNCH -0.5653 9828 8 C8 -9.8639 -3.7970 16.6614 C.2 1 UNCH 0.1412 9829 9 C810 -8.9977 -4.1502 15.6372 C.2 1 UNCH -0.0256 9830 10 C31 -7.1463 -5.7308 12.3511 C.3 1 UNCH 0.3001 9831 11 C32 -7.6457 -5.1542 11.0278 C.3 1 UNCH 0.2900 9832 12 CL1 -7.3227 -3.4060 10.9092 CL 1 UNCH -0.2900 9833 13 O4 -9.8096 -6.4774 13.1245 O.2 1 UNCH -0.5700 9834 14 C81 -9.6301 -2.8432 17.7476 C.2 1 UNCH 0.7160 9835 15 N82 -8.4226 -2.1978 17.7455 N.3 1 UNCH -0.8000 9836 16 O82 -10.4437 -2.5999 18.6336 O.2 1 UNCH -0.5700 9837 17 H1 -7.2815 -6.8190 12.3301 H 1 UNCH 0.0000 9838 18 H2 -6.0737 -5.5413 12.4793 H 1 UNCH 0.0000 9839 19 H3 -7.1324 -5.6357 10.1904 H 1 UNCH 0.0000 9840 20 H4 -8.7223 -5.2986 10.9008 H 1 UNCH 0.0000 9841 21 H5 -11.6409 -5.9287 15.0441 H 1 UNCH 0.1500 9842 22 H6 -8.2619 -1.5163 18.4738 H 1 UNCH 0.3700 9843 23 H7 -7.7280 -2.3242 17.0231 H 1 UNCH 0.3700 9844@<TRIPOS>BOND 9845 1 1 2 2 9846 2 1 9 1 9847 3 2 3 1 9848 4 3 4 am 9849 5 3 10 1 9850 6 4 5 am 9851 7 4 13 2 9852 8 5 6 am 9853 9 5 9 1 9854 10 6 7 2 9855 11 6 21 1 9856 12 7 8 1 9857 13 8 9 2 9858 14 8 14 1 9859 15 10 11 1 9860 16 10 17 1 9861 17 10 18 1 9862 18 11 12 1 9863 19 11 19 1 9864 20 11 20 1 9865 21 14 15 am 9866 22 14 16 2 9867 23 15 22 1 9868 24 15 23 1 9869@<TRIPOS>SUBSTRUCTURE 9870 1 UNCH 1 9871@<TRIPOS>COMMENT 9872COMMENT 8-CARBAMOYL-3-(2-CHLOROETHYL)-IMIDAZO(5,1-D)-1,2,3,5-TETRAZ 9873@<TRIPOS>MOLECULE 9874DEPKEO 9875 19 21 1 0 0 9876SMALL 9877USER_CHARGES 9878@<TRIPOS>ATOM 9879 1 S10 -7.7634 -5.3978 15.5857 S.3 1 UNCH -0.2030 9880 2 C101 -7.5524 -3.6856 15.2249 C.2 1 UNCH 0.4115 9881 3 N1 -6.4222 -3.1211 15.7338 N.2 1 UNCH -0.6200 9882 4 C2 -6.2365 -1.8095 15.4717 C.2 1 UNCH 0.1600 9883 5 C3 -7.1379 -1.0738 14.7293 C.2 1 UNCH 0.1600 9884 6 N4 -8.2627 -1.6186 14.2179 N.2 1 UNCH -0.6200 9885 7 C41 -8.4605 -2.9398 14.4756 C.2 1 UNCH 0.3925 9886 8 O5 -9.6194 -3.4158 13.9246 O.3 1 UNCH -0.1650 9887 9 C51 -9.9885 -4.7232 14.0769 C.2 1 UNCH 0.0825 9888 10 C6 -11.1942 -5.0715 13.4619 C.2 1 UNCH -0.1500 9889 11 C7 -11.6684 -6.3752 13.5510 C.2 1 UNCH -0.1500 9890 12 C8 -10.9136 -7.2912 14.2578 C.2 1 UNCH 0.1600 9891 13 N9 -9.7459 -6.9869 14.8628 N.2 1 UNCH -0.6200 9892 14 C91 -9.2956 -5.7092 14.7669 C.2 1 UNCH 0.4115 9893 15 H2 -5.3355 -1.3647 15.8789 H 1 UNCH 0.1500 9894 16 H3 -6.9810 -0.0210 14.5235 H 1 UNCH 0.1500 9895 17 H6 -11.7621 -4.3238 12.9135 H 1 UNCH 0.1500 9896 18 H7 -12.6013 -6.6670 13.0815 H 1 UNCH 0.1500 9897 19 H8 -11.2338 -8.3244 14.3613 H 1 UNCH 0.1500 9898@<TRIPOS>BOND 9899 1 1 2 1 9900 2 1 14 1 9901 3 2 3 2 9902 4 2 7 1 9903 5 3 4 1 9904 6 4 5 2 9905 7 4 15 1 9906 8 5 6 1 9907 9 5 16 1 9908 10 6 7 2 9909 11 7 8 1 9910 12 8 9 1 9911 13 9 10 2 9912 14 9 14 1 9913 15 10 11 1 9914 16 10 17 1 9915 17 11 12 2 9916 18 11 18 1 9917 19 12 13 1 9918 20 12 19 1 9919 21 13 14 2 9920@<TRIPOS>SUBSTRUCTURE 9921 1 UNCH 1 9922@<TRIPOS>COMMENT 9923COMMENT 1,4,9-TRIAZAPHENOXATHIIN (AT 163 DEG.K) 9924@<TRIPOS>MOLECULE 9925DERZUV 9926 31 31 1 0 0 9927SMALL 9928USER_CHARGES 9929@<TRIPOS>ATOM 9930 1 N1 -8.1769 -4.8550 15.2337 N.2 1 DERZ -0.4054 9931 2 C2 -7.2739 -4.1977 16.1202 C.2 1 DERZ 1.0110 9932 3 O2 -7.1854 -4.3829 17.3173 O.2 1 DERZ -0.5700 9933 4 N3 -6.5151 -3.3895 15.3349 N.3 1 DERZ -0.7301 9934 5 C4 -7.0502 -3.2524 13.9910 C.3 1 DERZ 0.4051 9935 6 C5 -8.0336 -4.4238 13.9687 C.2 1 DERZ 0.6038 9936 7 N6 -9.1687 -5.7276 15.7632 N.2 1 DERZ -0.2800 9937 8 C7 -10.3170 -5.0990 15.9082 C.2 1 DERZ 0.2500 9938 9 O7 -10.5943 -3.9086 15.5994 O.3 1 DERZ -0.8610 9939 10 C8 -11.4389 -6.0393 16.4914 C.3 1 DERZ 1.0810 9940 11 F81 -10.9924 -6.7913 17.5401 F 1 DERZ -0.3400 9941 12 F82 -11.8557 -6.9368 15.5444 F 1 DERZ -0.3400 9942 13 F83 -12.5599 -5.3994 16.9285 F 1 DERZ -0.3400 9943 14 C9 -7.7587 -1.9000 13.8887 C.3 1 DERZ 0.0000 9944 15 C10 -5.8936 -3.3856 13.0062 C.3 1 DERZ 0.0000 9945 16 N11 -8.6179 -4.9127 12.8496 N.3 1 DERZ -0.8334 9946 17 C12 -8.5077 -4.3355 11.5054 C.3 1 DERZ 0.4895 9947 18 C13 -9.4712 -6.1172 12.9432 C.3 1 DERZ 0.4895 9948 19 H3 -5.9521 -2.6942 15.8044 H 1 DERZ 0.3700 9949 20 H91 -7.0585 -1.0793 14.0843 H 1 DERZ 0.0000 9950 21 H92 -8.5672 -1.8152 14.6232 H 1 DERZ 0.0000 9951 22 H93 -8.1967 -1.7264 12.9041 H 1 DERZ 0.0000 9952 23 H101 -6.1908 -3.1614 11.9792 H 1 DERZ 0.0000 9953 24 H102 -5.0819 -2.6931 13.2597 H 1 DERZ 0.0000 9954 25 H103 -5.4763 -4.3990 13.0214 H 1 DERZ 0.0000 9955 26 H121 -8.4550 -3.2495 11.5397 H 1 DERZ 0.0000 9956 27 H122 -7.6248 -4.7466 11.0090 H 1 DERZ 0.0000 9957 28 H123 -9.3932 -4.5900 10.9134 H 1 DERZ 0.0000 9958 29 H131 -9.5625 -6.5822 11.9553 H 1 DERZ 0.0000 9959 30 H132 -10.4714 -5.8390 13.2801 H 1 DERZ 0.0000 9960 31 H133 -9.0106 -6.8650 13.5932 H 1 DERZ 0.0000 9961@<TRIPOS>BOND 9962 1 1 2 am 9963 2 1 6 2 9964 3 1 7 1 9965 4 2 3 2 9966 5 2 4 am 9967 6 4 5 1 9968 7 4 19 1 9969 8 5 6 1 9970 9 5 14 1 9971 10 5 15 1 9972 11 6 16 am 9973 12 7 8 2 9974 13 8 9 1 9975 14 8 10 1 9976 15 10 11 1 9977 16 10 12 1 9978 17 10 13 1 9979 18 14 20 1 9980 19 14 21 1 9981 20 14 22 1 9982 21 15 23 1 9983 22 15 24 1 9984 23 15 25 1 9985 24 16 17 1 9986 25 16 18 1 9987 26 17 26 1 9988 27 17 27 1 9989 28 17 28 1 9990 29 18 29 1 9991 30 18 30 1 9992 31 18 31 1 9993@<TRIPOS>SUBSTRUCTURE 9994 1 DERZ 1 9995@<TRIPOS>COMMENT 9996COMMENT 5-DIMETHYLAMINO-4,4-DIMETHYL-2-OXO-4H-IMIDAZOLIUM-1-TRIFLUO 9997@<TRIPOS>MOLECULE 9998DESWUT 9999 19 19 1 0 0 10000SMALL 10001USER_CHARGES 10002@<TRIPOS>ATOM 10003 1 S1 -9.1152 -6.2943 17.3051 S.3 1 UNCH -0.0800 10004 2 C2 -7.9291 -6.6736 16.1353 C.2 1 UNCH 0.2281 10005 3 N3 -7.8764 -5.8877 15.0859 N.2 1 UNCH -0.5653 10006 4 C4 -8.8488 -4.8838 15.1976 C.2 1 UNCH 0.1412 10007 5 C5 -9.6135 -4.9506 16.3592 C.2 1 UNCH 0.1240 10008 6 N6 -10.6115 -4.1403 16.7818 N.3 1 UNCH -0.8840 10009 7 C7 -9.0289 -3.8675 14.1554 C.2 1 UNCH 0.8060 10010 8 O8 -9.9225 -3.0242 14.1735 O.2 1 UNCH -0.5700 10011 9 O9 -8.0965 -3.9698 13.1607 O.3 1 UNCH -0.4300 10012 10 C10 -8.2024 -3.0185 12.0944 C.3 1 UNCH 0.2800 10013 11 C11 -7.4611 -1.7442 12.4528 C.3 1 UNCH 0.0000 10014 12 H61 -11.0253 -3.4748 16.1263 H 1 UNCH 0.4000 10015 13 H62 -11.2451 -4.4569 17.5093 H 1 UNCH 0.4000 10016 14 H101 -7.7424 -3.4747 11.2117 H 1 UNCH 0.0000 10017 15 H102 -9.2495 -2.8165 11.8416 H 1 UNCH 0.0000 10018 16 H111 -6.4170 -1.9634 12.6993 H 1 UNCH 0.0000 10019 17 H112 -7.9025 -1.2667 13.3333 H 1 UNCH 0.0000 10020 18 H113 -7.4860 -1.0342 11.6214 H 1 UNCH 0.0000 10021 19 H2 -7.2632 -7.5178 16.2574 H 1 UNCH 0.1500 10022@<TRIPOS>BOND 10023 1 1 2 1 10024 2 1 5 1 10025 3 2 3 2 10026 4 2 19 1 10027 5 3 4 1 10028 6 4 5 2 10029 7 4 7 1 10030 8 5 6 1 10031 9 6 12 1 10032 10 6 13 1 10033 11 7 8 2 10034 12 7 9 1 10035 13 9 10 1 10036 14 10 11 1 10037 15 10 14 1 10038 16 10 15 1 10039 17 11 16 1 10040 18 11 17 1 10041 19 11 18 1 10042@<TRIPOS>SUBSTRUCTURE 10043 1 UNCH 1 10044@<TRIPOS>COMMENT 10045COMMENT 5-AMINOTHIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER 10046@<TRIPOS>MOLECULE 10047DESYOP 10048 9 8 1 0 0 10049SMALL 10050USER_CHARGES 10051@<TRIPOS>ATOM 10052 1 N11 -7.1934 -3.8409 12.5785 N.1 1 UNCH -0.5571 10053 2 N21 -8.4774 -5.1940 15.4500 N.3 1 UNCH -0.9000 10054 3 C11 -7.8997 -3.9600 13.4921 C.1 1 UNCH 0.4921 10055 4 C21 -8.7804 -4.1387 14.6140 C.2 1 UNCH 0.1650 10056 5 C31 -9.8226 -3.3189 14.7969 C.2 1 UNCH -0.3000 10057 6 H211 -7.9771 -5.9525 14.9883 H 1 UNCH 0.4000 10058 7 H221 -9.2677 -5.5241 15.9970 H 1 UNCH 0.4000 10059 8 H311 -10.4925 -3.4350 15.6417 H 1 UNCH 0.1500 10060 9 H321 -10.0267 -2.4988 14.1139 H 1 UNCH 0.1500 10061@<TRIPOS>BOND 10062 1 1 3 3 10063 2 2 4 1 10064 3 2 6 1 10065 4 2 7 1 10066 5 3 4 1 10067 6 4 5 2 10068 7 5 8 1 10069 8 5 9 1 10070@<TRIPOS>SUBSTRUCTURE 10071 1 UNCH 1 10072@<TRIPOS>COMMENT 10073COMMENT 2-AMINOPROPENENITRILE (AT 97DEG.K) 10074@<TRIPOS>MOLECULE 10075DEWHOC 10076 29 31 1 0 0 10077SMALL 10078USER_CHARGES 10079@<TRIPOS>ATOM 10080 1 N1 -8.3676 -5.5806 14.0718 N.3 1 DEWH -0.4271 10081 2 N2 -8.5698 -6.0240 15.3507 N.2 1 DEWH -0.4920 10082 3 O1 -9.8035 -4.9686 18.5609 O.3 1 DEWH -0.6500 10083 4 O2 -9.0403 -6.9904 17.9272 O.2 1 DEWH -0.5700 10084 5 O3 -10.0331 -3.1710 16.7850 O.2 1 DEWH -0.5700 10085 6 O4 -10.2037 -0.6724 12.2356 O.3 1 DEWH -0.3625 10086 7 O5 -9.1683 -2.1606 10.6474 O.3 1 DEWH -0.3625 10087 8 C1 -9.3167 -5.8352 17.6563 C.2 1 DEWH 0.7200 10088 9 C2 -9.1309 -5.2607 16.2432 C.2 1 DEWH 0.4500 10089 10 C3 -9.5781 -3.8784 15.8931 C.2 1 DEWH 0.4838 10090 11 C4 -9.4570 -3.4459 14.5039 C.2 1 DEWH 0.0862 10091 12 C5 -9.9419 -2.1856 14.1234 C.2 1 DEWH -0.1500 10092 13 C6 -9.8013 -1.8386 12.8032 C.2 1 DEWH 0.0825 10093 14 C7 -9.7993 -0.8806 10.8658 C.3 1 DEWH 0.5600 10094 15 C8 -9.2115 -2.6873 11.9008 C.2 1 DEWH 0.0825 10095 16 C9 -8.7274 -3.9306 12.2675 C.2 1 DEWH -0.1500 10096 17 C10 -8.8426 -4.3457 13.6061 C.2 1 DEWH 0.1000 10097 18 C11 -7.7655 -6.5799 13.1758 C.3 1 DEWH 0.3691 10098 19 C12 -8.8366 -7.4193 12.4958 C.3 1 DEWH 0.0000 10099 20 H1 -10.0069 -4.0709 18.2009 H 1 DEWH 0.5000 10100 21 H5 -10.4088 -1.5108 14.8327 H 1 DEWH 0.1500 10101 22 H71 -10.6849 -0.8117 10.2237 H 1 DEWH 0.0000 10102 23 H72 -9.0955 -0.0894 10.5831 H 1 DEWH 0.0000 10103 24 H9 -8.2738 -4.5488 11.5020 H 1 DEWH 0.1500 10104 25 H111 -7.1040 -6.1142 12.4373 H 1 DEWH 0.0000 10105 26 H112 -7.1188 -7.2462 13.7617 H 1 DEWH 0.0000 10106 27 H121 -8.3737 -8.1793 11.8587 H 1 DEWH 0.0000 10107 28 H122 -9.4931 -6.8067 11.8703 H 1 DEWH 0.0000 10108 29 H123 -9.4627 -7.9303 13.2348 H 1 DEWH 0.0000 10109@<TRIPOS>BOND 10110 1 1 18 1 10111 2 1 17 1 10112 3 1 2 1 10113 4 2 9 2 10114 5 3 20 1 10115 6 3 8 1 10116 7 4 8 2 10117 8 5 10 2 10118 9 6 14 1 10119 10 6 13 1 10120 11 7 15 1 10121 12 7 14 1 10122 13 8 9 1 10123 14 9 10 1 10124 15 10 11 1 10125 16 11 17 2 10126 17 11 12 1 10127 18 12 21 1 10128 19 12 13 2 10129 20 13 15 1 10130 21 14 23 1 10131 22 14 22 1 10132 23 15 16 2 10133 24 16 24 1 10134 25 16 17 1 10135 26 18 26 1 10136 27 18 25 1 10137 28 18 19 1 10138 29 19 29 1 10139 30 19 28 1 10140 31 19 27 1 10141@<TRIPOS>SUBSTRUCTURE 10142 1 DEWH 1 10143@<TRIPOS>COMMENT 10144COMMENT 1-ETHYL-1,4-DIHYDRO-4-OXO(1,3)DIOXOLO(4,5G)CINNOLINE-3-CARB 10145@<TRIPOS>MOLECULE 10146DEWJEU 10147 36 36 1 0 0 10148SMALL 10149USER_CHARGES 10150@<TRIPOS>ATOM 10151 1 SI1 -8.0972 -2.0262 16.5258 SI 1 UNCH 0.5995 10152 2 N1 -8.5132 -3.2349 15.3353 N.3 1 UNCH -0.5580 10153 3 C1 -7.5744 -3.9060 14.5245 C.2 1 UNCH -0.0500 10154 4 C2 -9.8488 -3.6315 15.0982 C.2 1 UNCH -0.0500 10155 5 C3 -6.2557 -1.7532 16.5708 C.3 1 UNCH -0.0805 10156 6 C4 -8.6973 -2.6455 18.1795 C.3 1 UNCH -0.0805 10157 7 C5 -8.9706 -0.4497 16.0458 C.3 1 UNCH -0.0805 10158 8 H1 -6.5323 -3.6400 14.6647 H 1 UNCH 0.1500 10159 9 H2 -10.6078 -3.1409 15.7003 H 1 UNCH 0.1500 10160 10 H31 -5.7234 -2.6722 16.8345 H 1 UNCH 0.0000 10161 11 H32 -5.8811 -1.4053 15.6033 H 1 UNCH 0.0000 10162 12 H33 -5.9985 -0.9955 17.3176 H 1 UNCH 0.0000 10163 13 H41 -9.7831 -2.7801 18.1836 H 1 UNCH 0.0000 10164 14 H42 -8.2355 -3.6059 18.4281 H 1 UNCH 0.0000 10165 15 H43 -8.4450 -1.9351 18.9727 H 1 UNCH 0.0000 10166 16 H51 -8.6688 -0.1249 15.0453 H 1 UNCH 0.0000 10167 17 H52 -10.0568 -0.5808 16.0464 H 1 UNCH 0.0000 10168 18 H53 -8.7299 0.3544 16.7479 H 1 UNCH 0.0000 10169 19 C2B -7.9193 -4.8359 13.6118 C.2 1 UNCH -0.0500 10170 20 C1B -10.1936 -4.5614 14.1855 C.2 1 UNCH -0.0500 10171 21 N1B -9.2548 -5.2325 13.3747 N.3 1 UNCH -0.5580 10172 22 H2B -7.1602 -5.3265 13.0097 H 1 UNCH 0.1500 10173 23 H1B -11.2357 -4.8274 14.0453 H 1 UNCH 0.1500 10174 24 SI1B -9.6708 -6.4412 12.1842 SI 1 UNCH 0.5995 10175 25 C3B -11.5123 -6.7142 12.1392 C.3 1 UNCH -0.0805 10176 26 C4B -9.0707 -5.8219 10.5305 C.3 1 UNCH -0.0805 10177 27 C5B -8.7974 -8.0177 12.6642 C.3 1 UNCH -0.0805 10178 28 H31B -12.0446 -5.7952 11.8755 H 1 UNCH 0.0000 10179 29 H32B -11.8869 -7.0621 13.1067 H 1 UNCH 0.0000 10180 30 H33B -11.7695 -7.4719 11.3924 H 1 UNCH 0.0000 10181 31 H41B -7.9849 -5.6873 10.5264 H 1 UNCH 0.0000 10182 32 H42B -9.5325 -4.8615 10.2819 H 1 UNCH 0.0000 10183 33 H43B -9.3230 -6.5323 9.7373 H 1 UNCH 0.0000 10184 34 H51B -9.0992 -8.3425 13.6647 H 1 UNCH 0.0000 10185 35 H52B -7.7112 -7.8866 12.6636 H 1 UNCH 0.0000 10186 36 H53B -9.0381 -8.8218 11.9621 H 1 UNCH 0.0000 10187@<TRIPOS>BOND 10188 1 1 2 1 10189 2 1 5 1 10190 3 1 6 1 10191 4 1 7 1 10192 5 2 3 1 10193 6 2 4 1 10194 7 3 8 1 10195 8 3 19 2 10196 9 4 9 1 10197 10 4 20 2 10198 11 5 10 1 10199 12 5 11 1 10200 13 5 12 1 10201 14 6 13 1 10202 15 6 14 1 10203 16 6 15 1 10204 17 7 16 1 10205 18 7 17 1 10206 19 7 18 1 10207 20 19 21 1 10208 21 19 22 1 10209 22 20 21 1 10210 23 20 23 1 10211 24 21 24 1 10212 25 24 25 1 10213 26 24 26 1 10214 27 24 27 1 10215 28 25 28 1 10216 29 25 29 1 10217 30 25 30 1 10218 31 26 31 1 10219 32 26 32 1 10220 33 26 33 1 10221 34 27 34 1 10222 35 27 35 1 10223 36 27 36 1 10224@<TRIPOS>SUBSTRUCTURE 10225 1 UNCH 1 10226@<TRIPOS>COMMENT 10227COMMENT 1,4-BIS(TRIMETHYLSILYL)-1,4-DIHYDROPYRAZINE (AT -110DEG.C) 10228@<TRIPOS>MOLECULE 10229DEXCIS 10230 27 28 1 0 0 10231SMALL 10232USER_CHARGES 10233@<TRIPOS>ATOM 10234 1 O1 -7.8012 -7.5904 15.3143 O.2 1 UNCH -0.5700 10235 2 C1 -8.2668 -6.9256 14.4220 C.2 1 UNCH 0.5770 10236 3 C2 -9.5295 -6.0902 14.1183 C.3 1 UNCH 0.0530 10237 4 C3 -8.6112 -5.4240 13.0420 C.3 1 UNCH 0.3330 10238 5 N1 -7.6995 -6.5714 13.2338 N.3 1 UNCH -0.6550 10239 6 C4 -10.0809 -5.2714 15.2727 C.3 1 UNCH 0.2800 10240 7 C5 -11.1254 -4.2773 14.7838 C.3 1 UNCH 0.0000 10241 8 O2 -10.7327 -6.1587 16.1822 O.3 1 UNCH -0.6800 10242 9 C6 -7.9553 -3.9911 13.2686 C.2 1 UNCH -0.1080 10243 10 C7 -8.2824 -2.9044 12.4304 C.2 1 UNCH -0.1500 10244 11 C8 -7.7267 -1.6333 12.6045 C.2 1 UNCH -0.1500 10245 12 C9 -6.8156 -1.4081 13.6293 C.2 1 UNCH -0.1500 10246 13 C10 -6.4615 -2.4529 14.4745 C.2 1 UNCH -0.1500 10247 14 C11 -7.0220 -3.7211 14.2929 C.2 1 UNCH -0.1500 10248 15 H2 -10.3161 -6.7129 13.6653 H 1 UNCH 0.0000 10249 16 H3 -9.0665 -5.4911 12.0430 H 1 UNCH 0.0000 10250 17 H1 -6.6884 -6.5562 13.2136 H 1 UNCH 0.3700 10251 18 H4 -9.2861 -4.7540 15.8190 H 1 UNCH 0.0000 10252 19 H15 -10.7067 -3.5487 14.0859 H 1 UNCH 0.0000 10253 20 H25 -11.9513 -4.7935 14.2812 H 1 UNCH 0.0000 10254 21 H35 -11.5618 -3.7342 15.6291 H 1 UNCH 0.0000 10255 22 H7 -8.9921 -3.0533 11.6174 H 1 UNCH 0.1500 10256 23 H8 -8.0059 -0.8222 11.9367 H 1 UNCH 0.1500 10257 24 H9 -6.3802 -0.4220 13.7672 H 1 UNCH 0.1500 10258 25 H10 -5.7468 -2.2857 15.2767 H 1 UNCH 0.1500 10259 26 H11 -6.7207 -4.5162 14.9742 H 1 UNCH 0.1500 10260 27 H5 -10.9177 -5.6630 16.9988 H 1 UNCH 0.4000 10261@<TRIPOS>BOND 10262 1 1 2 2 10263 2 2 5 am 10264 3 2 3 1 10265 4 3 15 1 10266 5 3 6 1 10267 6 3 4 1 10268 7 4 16 1 10269 8 4 9 1 10270 9 4 5 1 10271 10 5 17 1 10272 11 6 18 1 10273 12 6 8 1 10274 13 6 7 1 10275 14 7 21 1 10276 15 7 20 1 10277 16 7 19 1 10278 17 8 27 1 10279 18 9 14 1 10280 19 9 10 2 10281 20 10 22 1 10282 21 10 11 1 10283 22 11 23 1 10284 23 11 12 2 10285 24 12 24 1 10286 25 12 13 1 10287 26 13 25 1 10288 27 13 14 2 10289 28 14 26 1 10290@<TRIPOS>SUBSTRUCTURE 10291 1 UNCH 1 10292@<TRIPOS>COMMENT 10293COMMENT REL-(1'R,3S,4S)-3-(1'-HYDROXYETHYL)-4-PHENYL-2-AZETIDINONE 10294@<TRIPOS>MOLECULE 10295DEXGIW 10296 24 25 1 0 0 10297SMALL 10298USER_CHARGES 10299@<TRIPOS>ATOM 10300 1 N1 -8.2196 -6.1743 15.7916 N.3 1 DEXC -0.4940 10301 2 C2 -8.6049 -7.4917 15.7751 C.2 1 DEXC 0.5690 10302 3 O2 -8.4520 -8.2164 16.7561 O.2 1 DEXC -0.5700 10303 4 C3 -9.3290 -7.9782 14.5342 C.3 1 DEXC 0.0610 10304 5 C4 -8.7936 -7.3297 13.2722 C.3 1 DEXC 0.2556 10305 6 N5 -8.6298 -5.9034 13.4621 N.3 1 DEXC 0.0476 10306 7 C6 -8.6649 -4.9279 12.5135 C.2 1 DEXC -0.3016 10307 8 C7 -8.3327 -3.7411 13.1363 C.2 1 DEXC -0.1500 10308 9 C8 -8.0849 -4.0119 14.5233 C.2 1 DEXC -0.0860 10309 10 C9 -8.3083 -5.3707 14.6781 C.2 1 DEXC -0.0876 10310 11 C10 -7.6873 -3.1130 15.6074 C.2 1 DEXC 0.7160 10311 12 O10 -7.4684 -3.5232 16.7448 O.2 1 DEXC -0.5700 10312 13 N11 -7.5729 -1.7910 15.2519 N.3 1 DEXC -0.4900 10313 14 C12 -7.2662 -0.7977 16.1345 C.2 1 DEXC 0.5700 10314 15 O13 -7.2405 0.3831 15.8092 O.2 1 DEXC -0.5700 10315 16 H1 -7.8574 -5.7883 16.6615 H 1 DEXC 0.3700 10316 17 H31 -9.2272 -9.0661 14.4627 H 1 DEXC 0.0000 10317 18 H32 -10.3922 -7.7435 14.6655 H 1 DEXC 0.0000 10318 19 H41 -9.4717 -7.4935 12.4287 H 1 DEXC 0.0000 10319 20 H42 -7.8039 -7.7245 13.0154 H 1 DEXC 0.0000 10320 21 H6 -8.9016 -5.1461 11.4796 H 1 DEXC 0.1500 10321 22 H7 -8.2657 -2.7897 12.6247 H 1 DEXC 0.1500 10322 23 H11 -7.7865 -1.4836 14.3180 H 1 DEXC 0.3700 10323 24 H12 -7.0506 -1.1406 17.1597 H 1 DEXC 0.0600 10324@<TRIPOS>BOND 10325 1 1 2 am 10326 2 1 10 1 10327 3 1 16 1 10328 4 2 3 2 10329 5 2 4 1 10330 6 4 5 1 10331 7 4 17 1 10332 8 4 18 1 10333 9 5 6 1 10334 10 5 19 1 10335 11 5 20 1 10336 12 6 7 1 10337 13 6 10 1 10338 14 7 8 2 10339 15 7 21 1 10340 16 8 9 1 10341 17 8 22 1 10342 18 9 10 2 10343 19 9 11 1 10344 20 11 12 2 10345 21 11 13 am 10346 22 13 14 am 10347 23 13 23 1 10348 24 14 15 2 10349 25 14 24 1 10350@<TRIPOS>SUBSTRUCTURE 10351 1 DEXC 1 10352@<TRIPOS>COMMENT 10353COMMENT N-FORMYL-1,2,3,4-TETRAHYDRO-2-OXOPYRROLO(1,2-A)PYRIMIDINE-8 10354@<TRIPOS>MOLECULE 10355DEZDUH 10356 20 22 1 0 0 10357SMALL 10358USER_CHARGES 10359@<TRIPOS>ATOM 10360 1 F1 -8.7944 -2.3940 15.6023 F 1 DEXG -0.2980 10361 2 F2 -8.8106 -3.3839 12.4846 F 1 DEXG -0.2980 10362 3 F3 -6.4602 -4.9500 13.0359 F 1 DEXG -0.3400 10363 4 F4 -6.3886 -2.9849 14.0119 F 1 DEXG -0.3400 10364 5 F5 -11.2079 -2.6630 14.0337 F 1 DEXG -0.3400 10365 6 F6 -11.3325 -3.7008 15.9641 F 1 DEXG -0.3400 10366 7 C1 -9.1989 -3.5088 14.9700 C.3 1 DEXG 0.2980 10367 8 C2 -8.5172 -3.9704 13.6576 C.3 1 DEXG 0.2980 10368 9 C3 -7.0468 -4.1570 13.9562 C.3 1 DEXG 0.6800 10369 10 C4 -7.1267 -4.8387 15.3072 C.3 1 DEXG 0.0000 10370 11 C5 -8.6430 -4.8951 15.4438 C.3 1 DEXG 0.0000 10371 12 C6 -9.2506 -5.2994 14.0469 C.3 1 DEXG 0.0000 10372 13 C7 -10.7433 -4.9959 14.0691 C.3 1 DEXG 0.0000 10373 14 C8 -10.6913 -3.6576 14.7780 C.3 1 DEXG 0.6800 10374 15 H4 -6.6873 -5.8401 15.2960 H 1 DEXG 0.0000 10375 16 H4_ -6.6738 -4.2414 16.1036 H 1 DEXG 0.0000 10376 17 H5 -9.0688 -5.3469 16.3408 H 1 DEXG 0.0000 10377 18 H6 -8.9152 -6.2314 13.5898 H 1 DEXG 0.0000 10378 19 H7 -11.2974 -5.7481 14.6377 H 1 DEXG 0.0000 10379 20 H7_ -11.1521 -4.9168 13.0577 H 1 DEXG 0.0000 10380@<TRIPOS>BOND 10381 1 1 7 1 10382 2 2 8 1 10383 3 3 9 1 10384 4 4 9 1 10385 5 5 14 1 10386 6 6 14 1 10387 7 7 8 1 10388 8 7 11 1 10389 9 7 14 1 10390 10 8 9 1 10391 11 8 12 1 10392 12 9 10 1 10393 13 10 11 1 10394 14 10 15 1 10395 15 10 16 1 10396 16 11 12 1 10397 17 11 17 1 10398 18 12 13 1 10399 19 12 18 1 10400 20 13 14 1 10401 21 13 19 1 10402 22 13 20 1 10403@<TRIPOS>SUBSTRUCTURE 10404 1 DEXG 1 10405@<TRIPOS>COMMENT 10406COMMENT 1,2,2,5,6,6-HEXAFLUORO-TRICYCLO(3.3.0.0-6,8-)OCTANE (AT -10 10407@<TRIPOS>MOLECULE 10408DEZNIF 10409 28 29 1 0 0 10410SMALL 10411USER_CHARGES 10412@<TRIPOS>ATOM 10413 1 S1 -9.0618 -6.0341 11.9445 S.1 1 DEZN 1.1718 10414 2 O1 -7.8049 -5.6551 11.3259 O.2 1 DEZN -0.6500 10415 3 O2 -10.3368 -5.6294 11.3813 O.2 1 DEZN -0.6500 10416 4 N1 -8.9708 -6.1877 14.5684 N.2 1 DEZN -0.6210 10417 5 C2 -9.0163 -5.2868 13.6241 C.2 1 DEZN 0.4120 10418 6 C3 -9.0202 -3.7671 13.8321 C.3 1 DEZN 0.1992 10419 7 C4 -10.3908 -3.2994 14.2483 C.2 1 DEZN -0.2882 10420 8 C5 -10.7620 -2.5498 15.2961 C.2 1 DEZN -0.1500 10421 9 C6 -9.9340 -1.9702 16.3234 C.2 1 DEZN -0.1500 10422 10 C7 -8.7355 -2.4097 16.7332 C.2 1 DEZN -0.2882 10423 11 C8 -7.9460 -3.5526 16.1444 C.3 1 DEZN 0.2764 10424 12 C9 -8.5088 -4.8668 16.6008 C.2 1 DEZN -0.2882 10425 13 C10 -8.9447 -5.9215 15.9031 C.2 1 DEZN 0.0210 10426 14 C11 -7.7879 -3.3726 14.6377 C.3 1 DEZN 0.0000 10427 15 C12 -9.0747 -7.7870 12.2052 C.3 1 DEZN 0.1052 10428 16 H4 -11.1923 -3.6159 13.5772 H 1 DEZN 0.1500 10429 17 H5 -11.8222 -2.3136 15.3962 H 1 DEZN 0.1500 10430 18 H6 -10.3788 -1.1244 16.8469 H 1 DEZN 0.1500 10431 19 H7 -8.2583 -1.8857 17.5598 H 1 DEZN 0.1500 10432 20 H9 -8.5788 -4.9575 17.6858 H 1 DEZN 0.1500 10433 21 H10 -9.3089 -6.7625 16.4969 H 1 DEZN 0.1500 10434 22 H111 -6.9267 -3.9662 14.2991 H 1 DEZN 0.0000 10435 23 H112 -7.5288 -2.3281 14.4143 H 1 DEZN 0.0000 10436 24 H121 -9.9639 -8.0582 12.7769 H 1 DEZN 0.0000 10437 25 H122 -9.1062 -8.2707 11.2263 H 1 DEZN 0.0000 10438 26 H123 -8.1628 -8.0792 12.7289 H 1 DEZN 0.0000 10439 27 H1 -8.8657 -3.3485 12.8271 H 1 DEZN 0.0000 10440 28 H2 -6.9359 -3.4776 16.5714 H 1 DEZN 0.0000 10441@<TRIPOS>BOND 10442 1 1 15 1 10443 2 1 5 1 10444 3 1 3 2 10445 4 1 2 2 10446 5 4 13 1 10447 6 4 5 2 10448 7 5 6 1 10449 8 6 27 1 10450 9 6 14 1 10451 10 6 7 1 10452 11 7 16 1 10453 12 7 8 2 10454 13 8 17 1 10455 14 8 9 1 10456 15 9 18 1 10457 16 9 10 2 10458 17 10 19 1 10459 18 10 11 1 10460 19 11 28 1 10461 20 11 14 1 10462 21 11 12 1 10463 22 12 20 1 10464 23 12 13 2 10465 24 13 21 1 10466 25 14 23 1 10467 26 14 22 1 10468 27 15 26 1 10469 28 15 25 1 10470 29 15 24 1 10471@<TRIPOS>SUBSTRUCTURE 10472 1 DEZN 1 10473@<TRIPOS>COMMENT 10474COMMENT 2-METHANESULFONYL-3,8-METHANOAZA(10)ANNULENE 2-METHANESULFO 10475@<TRIPOS>MOLECULE 10476DEZXEL 10477 18 19 1 0 0 10478SMALL 10479USER_CHARGES 10480@<TRIPOS>ATOM 10481 1 N1 -7.7888 -3.5650 14.1345 N.3 1 DEZW -0.2780 10482 2 C2 -7.2122 -4.7534 14.5565 C.2 1 DEZW 0.2490 10483 3 C3 -7.7946 -5.8885 14.9750 C.2 1 DEZW -0.1500 10484 4 C4 -9.1781 -6.2335 15.1185 C.2 1 DEZW -0.1500 10485 5 C5 -10.2303 -5.4601 14.8530 C.2 1 DEZW -0.1500 10486 6 C6 -10.2157 -4.1069 14.3634 C.2 1 DEZW 0.1400 10487 7 C7 -9.1535 -3.3344 14.0696 C.2 1 DEZW -0.0292 10488 8 C8 -9.3075 -1.9314 13.5642 C.3 1 DEZW 0.4182 10489 9 O9 -7.9876 -1.4414 13.3691 O.3 1 DEZW -0.4300 10490 10 C10 -7.0994 -2.4248 13.7128 C.2 1 DEZW 0.7800 10491 11 O11 -5.8993 -2.2204 13.6226 O.2 1 DEZW -0.5700 10492 12 CL12 -5.4628 -4.8226 14.5578 CL 1 DEZW -0.1400 10493 13 CL13 -11.8329 -3.4517 14.1483 CL 1 DEZW -0.1400 10494 14 H1 -7.1408 -6.7140 15.2647 H 1 DEZW 0.1500 10495 15 H2 -9.3656 -7.2426 15.4860 H 1 DEZW 0.1500 10496 16 H3 -11.2140 -5.8976 15.0246 H 1 DEZW 0.1500 10497 17 H4 -9.8288 -1.8917 12.6025 H 1 DEZW 0.0000 10498 18 H5 -9.8059 -1.2813 14.2903 H 1 DEZW 0.0000 10499@<TRIPOS>BOND 10500 1 1 2 1 10501 2 1 7 1 10502 3 1 10 am 10503 4 2 3 2 10504 5 2 12 1 10505 6 3 4 1 10506 7 3 14 1 10507 8 4 5 2 10508 9 4 15 1 10509 10 5 6 1 10510 11 5 16 1 10511 12 6 7 2 10512 13 6 13 1 10513 14 7 8 1 10514 15 8 9 1 10515 16 8 17 1 10516 17 8 18 1 10517 18 9 10 1 10518 19 10 11 2 10519@<TRIPOS>SUBSTRUCTURE 10520 1 DEZW 1 10521@<TRIPOS>COMMENT 10522COMMENT 4,8-DICHLORO-3-OXO-3H-OXAZOLO(3,4-A)AZEPINE 10523@<TRIPOS>MOLECULE 10524DHOADS01 10525 28 30 1 0 0 10526SMALL 10527USER_CHARGES 10528@<TRIPOS>ATOM 10529 1 C1 -5.9595 -4.4054 16.8948 C.2 1 DHOA 0.4700 10530 2 C2 -7.7116 -4.3609 15.5398 C.2 1 DHOA 0.1054 10531 3 C3 -7.5447 -3.0133 15.2656 C.2 1 DHOA 0.2272 10532 4 C4 -6.4617 -2.3730 15.8909 C.2 1 DHOA 0.4100 10533 5 C5 -9.2683 -3.6223 14.1590 C.2 1 DHOA 0.0365 10534 6 C6 -9.3761 -6.0703 14.7936 C.3 1 DHOA 0.6738 10535 7 C7 -10.3371 -6.3120 15.9033 C.2 1 DHOA -0.2882 10536 8 C8 -11.5033 -6.7361 15.4189 C.2 1 DHOA -0.2882 10537 9 C9 -11.4321 -6.8211 13.9370 C.3 1 DHOA 0.4182 10538 10 C10 -12.5246 -6.0290 13.2128 C.3 1 DHOA 0.2800 10539 11 N1 -5.6784 -3.0950 16.7246 N.2 1 DHOA -0.6200 10540 12 N2 -6.9585 -5.1276 16.3460 N.2 1 DHOA -0.5670 10541 13 N3 -6.1670 -1.0277 15.7125 N.3 1 DHOA -0.9000 10542 14 N4 -8.5297 -2.5607 14.4110 N.2 1 DHOA -0.5653 10543 15 N5 -8.8134 -4.7332 14.8180 N.3 1 DHOA 0.0476 10544 16 O1 -10.1456 -6.2510 13.5805 O.3 1 DHOA -0.5600 10545 17 O2 -12.3697 -6.1591 11.7990 O.3 1 DHOA -0.6800 10546 18 H1 -5.2944 -4.9456 17.5629 H 1 DHOA 0.1500 10547 19 H2 -5.6257 -0.6482 16.4774 H 1 DHOA 0.4000 10548 20 H3 -6.9511 -0.4843 15.3691 H 1 DHOA 0.4000 10549 21 H4 -10.1359 -3.6414 13.5116 H 1 DHOA 0.1500 10550 22 H5 -8.5555 -6.7955 14.7921 H 1 DHOA 0.0000 10551 23 H6 -10.0959 -6.1844 16.9489 H 1 DHOA 0.1500 10552 24 H7 -12.3662 -7.0113 16.0085 H 1 DHOA 0.1500 10553 25 H8 -11.4298 -7.8638 13.6004 H 1 DHOA 0.0000 10554 26 H9 -12.4662 -4.9612 13.4495 H 1 DHOA 0.0000 10555 27 H10 -13.5214 -6.3930 13.4801 H 1 DHOA 0.0000 10556 28 H11 -11.4290 -5.9775 11.6104 H 1 DHOA 0.4000 10557@<TRIPOS>BOND 10558 1 1 11 am 10559 2 1 12 2 10560 3 1 18 1 10561 4 2 3 2 10562 5 2 12 1 10563 6 2 15 1 10564 7 3 4 1 10565 8 3 14 1 10566 9 4 11 2 10567 10 4 13 am 10568 11 5 14 2 10569 12 5 15 am 10570 13 5 21 1 10571 14 6 7 1 10572 15 6 15 1 10573 16 6 16 1 10574 17 6 22 1 10575 18 7 8 2 10576 19 7 23 1 10577 20 8 9 1 10578 21 8 24 1 10579 22 9 10 1 10580 23 9 16 1 10581 24 9 25 1 10582 25 10 17 1 10583 26 10 26 1 10584 27 10 27 1 10585 28 13 19 1 10586 29 13 20 1 10587 30 17 28 1 10588@<TRIPOS>SUBSTRUCTURE 10589 1 DHOA 1 10590@<TRIPOS>COMMENT 10591COMMENT 2',3'-DIDEHYDRO-2',3'-DIDEOXYADENOSINE 10592@<TRIPOS>MOLECULE 10593DICKIJ 10594 32 35 1 0 0 10595SMALL 10596USER_CHARGES 10597@<TRIPOS>ATOM 10598 1 S1 -12.5709 -5.6752 14.0464 S.3 1 DICK -0.0800 10599 2 C2 -11.9375 -7.1530 14.5856 C.2 1 DICK -0.1100 10600 3 C3 -10.5709 -7.1971 14.4652 C.2 1 DICK -0.1500 10601 4 C4 -8.6465 -5.6515 13.6401 C.2 1 DICK -0.1435 10602 5 C5 -8.3550 -4.3895 13.0777 C.2 1 DICK -0.1500 10603 6 C6 -9.0349 -2.2111 12.2271 C.2 1 DICK -0.1500 10604 7 C7 -10.0354 -1.2811 11.9395 C.2 1 DICK -0.1500 10605 8 C8 -11.3666 -1.5851 12.2047 C.2 1 DICK -0.1500 10606 9 C9 -11.7031 -2.8209 12.7578 C.2 1 DICK -0.1500 10607 10 C10 -10.7013 -3.7729 13.0543 C.2 1 DICK 0.0000 10608 11 C11 -9.3518 -3.4603 12.7853 C.2 1 DICK 0.0000 10609 12 C12 -10.0051 -5.9910 13.9098 C.2 1 DICK 0.0000 10610 13 C13 -11.0082 -5.0522 13.6201 C.2 1 DICK 0.0400 10611 14 C14 -7.4880 -6.5667 13.9619 C.3 1 DICK 0.6575 10612 15 N15 -6.7413 -6.0113 15.0980 N.3 1 DICK -0.7640 10613 16 C16 -7.2938 -5.6059 16.2541 C.2 1 DICK 0.6500 10614 17 N17 -6.2965 -5.1755 17.0328 N.2 1 DICK -0.7000 10615 18 C18 -5.0896 -5.3006 16.3886 C.2 1 DICK 0.2000 10616 19 C19 -5.3642 -5.8351 15.1614 C.2 1 DICK 0.2000 10617 20 H2 -12.5976 -7.9242 14.9616 H 1 DICK 0.1500 10618 21 H3 -10.0075 -8.0749 14.7562 H 1 DICK 0.1500 10619 22 H5 -7.3169 -4.1308 12.8663 H 1 DICK 0.1500 10620 23 H6 -8.0036 -1.9456 12.0034 H 1 DICK 0.1500 10621 24 H7 -9.7765 -0.3189 11.5034 H 1 DICK 0.1500 10622 25 H8 -12.1464 -0.8618 11.9767 H 1 DICK 0.1500 10623 26 H9 -12.7538 -3.0281 12.9474 H 1 DICK 0.1500 10624 27 H141 -7.8137 -7.5736 14.2374 H 1 DICK 0.0000 10625 28 H142 -6.8274 -6.6560 13.0920 H 1 DICK 0.0000 10626 29 H16 -8.3464 -5.6186 16.5151 H 1 DICK 0.1500 10627 30 H17 -6.4299 -4.8006 17.9695 H 1 DICK 0.4500 10628 31 H18 -4.1923 -4.9909 16.8950 H 1 DICK 0.1500 10629 32 H19 -4.7557 -6.1131 14.3174 H 1 DICK 0.1500 10630@<TRIPOS>BOND 10631 1 1 13 1 10632 2 1 2 1 10633 3 2 20 1 10634 4 2 3 2 10635 5 3 21 1 10636 6 3 12 1 10637 7 4 14 1 10638 8 4 12 1 10639 9 4 5 2 10640 10 5 22 1 10641 11 5 11 1 10642 12 6 23 1 10643 13 6 11 1 10644 14 6 7 2 10645 15 7 24 1 10646 16 7 8 1 10647 17 8 25 1 10648 18 8 9 2 10649 19 9 26 1 10650 20 9 10 1 10651 21 10 13 1 10652 22 10 11 2 10653 23 12 13 2 10654 24 14 28 1 10655 25 14 27 1 10656 26 14 15 1 10657 27 15 19 1 10658 28 15 16 am 10659 29 16 29 1 10660 30 16 17 2 10661 31 17 30 1 10662 32 17 18 1 10663 33 18 31 1 10664 34 18 19 2 10665 35 19 32 1 10666@<TRIPOS>SUBSTRUCTURE 10667 1 DICK 1 10668@<TRIPOS>COMMENT 10669COMMENT 1-((4-NAPHTHO(1,2-B)THIENYL)-METHYL)-1H,3H+-IMIDAZOLIUM MET 10670@<TRIPOS>MOLECULE 10671DICPUA 10672 18 19 1 0 0 10673SMALL 10674USER_CHARGES 10675@<TRIPOS>ATOM 10676 1 C1 -9.5308 -4.5876 15.5604 C.2 1 DICP -0.1360 10677 2 C2 -8.9774 -4.5488 16.8586 C.2 1 DICP 0.1388 10678 3 C3 -8.9185 -4.3371 14.2677 C.2 1 DICP 0.0540 10679 4 C4 -9.6485 -3.8016 13.1977 C.2 1 DICP -0.1500 10680 5 C5 -9.0325 -3.5559 11.9671 C.2 1 DICP -0.1500 10681 6 C6 -7.6805 -3.8387 11.7920 C.2 1 DICP -0.1500 10682 7 C7 -6.9418 -4.3676 12.8467 C.2 1 DICP -0.1500 10683 8 C8 -7.5557 -4.6141 14.0780 C.2 1 DICP -0.1500 10684 9 N1 -10.8180 -4.9372 15.7274 N.2 1 DICP 0.9530 10685 10 N2 -9.8615 -4.8542 17.8063 N.2 1 DICP -0.4097 10686 11 O1 -11.0555 -5.1119 17.1362 O.3 1 DICP -0.1171 10687 12 O2 -11.8000 -5.1445 14.9765 O.3 1 DICP -0.6330 10688 13 H2 -7.9668 -4.3055 17.1585 H 1 DICP 0.1500 10689 14 H4 -10.7056 -3.5600 13.2952 H 1 DICP 0.1500 10690 15 H5 -9.6124 -3.1432 11.1448 H 1 DICP 0.1500 10691 16 H6 -7.2043 -3.6485 10.8334 H 1 DICP 0.1500 10692 17 H7 -5.8866 -4.5920 12.7104 H 1 DICP 0.1500 10693 18 H8 -6.9504 -5.0378 14.8763 H 1 DICP 0.1500 10694@<TRIPOS>BOND 10695 1 1 9 2 10696 2 1 3 1 10697 3 1 2 1 10698 4 2 13 1 10699 5 2 10 2 10700 6 3 8 1 10701 7 3 4 2 10702 8 4 14 1 10703 9 4 5 1 10704 10 5 15 1 10705 11 5 6 2 10706 12 6 16 1 10707 13 6 7 1 10708 14 7 17 1 10709 15 7 8 2 10710 16 8 18 1 10711 17 9 12 1 10712 18 9 11 1 10713 19 10 11 1 10714@<TRIPOS>SUBSTRUCTURE 10715 1 DICP 1 10716@<TRIPOS>COMMENT 10717COMMENT 3-PHENYL-FUROXAN 10718@<TRIPOS>MOLECULE 10719DICRAI 10720 18 19 1 0 0 10721SMALL 10722USER_CHARGES 10723@<TRIPOS>ATOM 10724 1 C1 -9.8263 -4.8273 13.7969 C.2 1 DICR 0.2348 10725 2 C2 -9.3025 -5.3471 12.5923 C.2 1 DICR -0.2320 10726 3 C3 -9.1706 -3.9484 14.7722 C.2 1 DICR 0.0540 10727 4 C4 -7.8517 -3.5066 14.5815 C.2 1 DICR -0.1500 10728 5 C5 -7.2355 -2.6689 15.5172 C.2 1 DICR -0.1500 10729 6 C6 -7.9275 -2.2616 16.6548 C.2 1 DICR -0.1500 10730 7 C7 -9.2358 -2.6902 16.8598 C.2 1 DICR -0.1500 10731 8 C8 -9.8526 -3.5272 15.9256 C.2 1 DICR -0.1500 10732 9 N1 -11.0867 -5.2550 13.9703 N.2 1 DICR -0.4097 10733 10 N2 -10.2529 -6.0933 12.0353 N.2 1 DICR 0.9530 10734 11 O1 -11.3996 -6.0579 12.8822 O.3 1 DICR -0.1171 10735 12 O2 -10.3318 -6.7715 10.9885 O.3 1 DICR -0.6330 10736 13 H2 -8.3371 -5.2193 12.1351 H 1 DICR 0.1500 10737 14 H4 -7.2766 -3.8007 13.7080 H 1 DICR 0.1500 10738 15 H5 -6.2134 -2.3342 15.3568 H 1 DICR 0.1500 10739 16 H6 -7.4479 -1.6106 17.3815 H 1 DICR 0.1500 10740 17 H7 -9.7802 -2.3748 17.7466 H 1 DICR 0.1500 10741 18 H8 -10.8768 -3.8467 16.1121 H 1 DICR 0.1500 10742@<TRIPOS>BOND 10743 1 1 9 2 10744 2 1 3 1 10745 3 1 2 1 10746 4 2 13 1 10747 5 2 10 2 10748 6 3 8 1 10749 7 3 4 2 10750 8 4 14 1 10751 9 4 5 1 10752 10 5 15 1 10753 11 5 6 2 10754 12 6 16 1 10755 13 6 7 1 10756 14 7 17 1 10757 15 7 8 2 10758 16 8 18 1 10759 17 9 11 1 10760 18 10 12 1 10761 19 10 11 1 10762@<TRIPOS>SUBSTRUCTURE 10763 1 DICR 1 10764@<TRIPOS>COMMENT 10765COMMENT 4-PHENYL-FUROXAN 10766@<TRIPOS>MOLECULE 10767DICYIX 10768 22 21 1 0 0 10769SMALL 10770USER_CHARGES 10771@<TRIPOS>ATOM 10772 1 SI1 -8.8615 -4.9244 14.3529 SI 1 UNCH 0.5885 10773 2 N1 -9.4136 -3.2968 14.6662 N.3 1 UNCH -0.8870 10774 3 C1 -10.3035 -5.9776 13.7947 C.3 1 UNCH -0.0805 10775 4 C2 -7.5566 -4.8706 13.0151 C.3 1 UNCH -0.0805 10776 5 C3 -8.1400 -5.6524 15.9180 C.3 1 UNCH -0.0805 10777 6 C4 -8.5337 -2.3210 15.3302 C.3 1 UNCH 0.2700 10778 7 C5 -10.2240 -2.5750 13.6714 C.3 1 UNCH 0.2700 10779 8 H11 -9.9904 -7.0176 13.6610 H 1 UNCH 0.0000 10780 9 H12 -10.7059 -5.6234 12.8410 H 1 UNCH 0.0000 10781 10 H13 -11.1096 -5.9592 14.5344 H 1 UNCH 0.0000 10782 11 H21 -7.1885 -5.8770 12.7941 H 1 UNCH 0.0000 10783 12 H22 -6.7039 -4.2588 13.3246 H 1 UNCH 0.0000 10784 13 H23 -7.9613 -4.4478 12.0906 H 1 UNCH 0.0000 10785 14 H31 -7.8526 -6.6963 15.7590 H 1 UNCH 0.0000 10786 15 H32 -8.8682 -5.6223 16.7342 H 1 UNCH 0.0000 10787 16 H33 -7.2481 -5.1037 16.2346 H 1 UNCH 0.0000 10788 17 H41 -8.0556 -2.7500 16.2183 H 1 UNCH 0.0000 10789 18 H42 -9.1008 -1.4531 15.6875 H 1 UNCH 0.0000 10790 19 H43 -7.7464 -1.9656 14.6549 H 1 UNCH 0.0000 10791 20 H51 -11.0403 -3.1986 13.2891 H 1 UNCH 0.0000 10792 21 H52 -9.6159 -2.2466 12.8202 H 1 UNCH 0.0000 10793 22 H53 -10.7044 -1.6941 14.1136 H 1 UNCH 0.0000 10794@<TRIPOS>BOND 10795 1 1 2 1 10796 2 1 3 1 10797 3 1 4 1 10798 4 1 5 1 10799 5 2 6 1 10800 6 2 7 1 10801 7 3 8 1 10802 8 3 9 1 10803 9 3 10 1 10804 10 4 11 1 10805 11 4 12 1 10806 12 4 13 1 10807 13 5 14 1 10808 14 5 15 1 10809 15 5 16 1 10810 16 6 17 1 10811 17 6 18 1 10812 18 6 19 1 10813 19 7 20 1 10814 20 7 21 1 10815 21 7 22 1 10816@<TRIPOS>SUBSTRUCTURE 10817 1 UNCH 1 10818@<TRIPOS>COMMENT 10819COMMENT N,N-DIMETHYL-(TRIMETHYLSILYL)-AMINE (AT 116 DEG.K) 10820@<TRIPOS>MOLECULE 10821DICYOD 10822 26 25 1 0 0 10823SMALL 10824USER_CHARGES 10825@<TRIPOS>ATOM 10826 1 CL1 -5.3010 -4.4329 12.0812 CL 1 UNCH -0.2090 10827 2 CL2 -7.4391 -6.9154 14.9545 CL 1 UNCH -0.2900 10828 3 CL3 -4.6791 -6.0335 15.0222 CL 1 UNCH -0.2900 10829 4 CL4 -8.9057 -3.9777 16.7426 CL 1 UNCH -0.2090 10830 5 O1 -6.6462 -6.6974 12.1508 O.2 1 UNCH -0.5700 10831 6 O2 -6.1464 -3.5389 15.4918 O.2 1 UNCH -0.5700 10832 7 N1 -8.0156 -3.9311 14.2448 N.2 1 UNCH -0.6610 10833 8 N2 -10.2633 -3.3268 14.5466 N.3 1 UNCH -0.7882 10834 9 C1 -6.1897 -5.7636 12.8106 C.2 1 UNCH 0.7180 10835 10 C2 -6.2952 -5.6692 14.3275 C.3 1 UNCH 0.7020 10836 11 C3 -6.8009 -4.2983 14.7816 C.2 1 UNCH 0.7200 10837 12 C4 -9.0270 -3.7240 15.0357 C.2 1 UNCH 0.7090 10838 13 C5 -11.4405 -3.0632 15.3776 C.3 1 UNCH 0.3691 10839 14 C6 -12.2352 -4.3405 15.6029 C.3 1 UNCH 0.0000 10840 15 C7 -10.4490 -3.1047 13.1077 C.3 1 UNCH 0.3691 10841 16 C8 -10.0147 -1.6993 12.7216 C.3 1 UNCH 0.0000 10842 17 H51 -12.0896 -2.3261 14.8882 H 1 UNCH 0.0000 10843 18 H52 -11.1653 -2.6074 16.3346 H 1 UNCH 0.0000 10844 19 H61 -11.6395 -5.1017 16.1157 H 1 UNCH 0.0000 10845 20 H62 -13.1197 -4.1332 16.2131 H 1 UNCH 0.0000 10846 21 H63 -12.5711 -4.7673 14.6520 H 1 UNCH 0.0000 10847 22 H71 -9.8882 -3.8449 12.5246 H 1 UNCH 0.0000 10848 23 H72 -11.5011 -3.2464 12.8319 H 1 UNCH 0.0000 10849 24 H81 -8.9550 -1.5343 12.9409 H 1 UNCH 0.0000 10850 25 H82 -10.1692 -1.5358 11.6506 H 1 UNCH 0.0000 10851 26 H83 -10.5899 -0.9447 13.2682 H 1 UNCH 0.0000 10852@<TRIPOS>BOND 10853 1 1 9 1 10854 2 2 10 1 10855 3 3 10 1 10856 4 4 12 1 10857 5 5 9 2 10858 6 6 11 2 10859 7 7 11 am 10860 8 7 12 2 10861 9 8 12 am 10862 10 8 13 1 10863 11 8 15 1 10864 12 9 10 1 10865 13 10 11 1 10866 14 13 14 1 10867 15 13 17 1 10868 16 13 18 1 10869 17 14 19 1 10870 18 14 20 1 10871 19 14 21 1 10872 20 15 16 1 10873 21 15 22 1 10874 22 15 23 1 10875 23 16 24 1 10876 24 16 25 1 10877 25 16 26 1 10878@<TRIPOS>SUBSTRUCTURE 10879 1 UNCH 1 10880@<TRIPOS>COMMENT 10881COMMENT 2,2-DICHLORO-N-(CHLORO-(DIMETHYLAMINO)-METHYLENE)-MALONAMOY 10882@<TRIPOS>MOLECULE 10883DIDYOE 10884 24 24 1 0 0 10885SMALL 10886USER_CHARGES 10887@<TRIPOS>ATOM 10888 1 O1 -6.8945 -4.0996 12.9229 O.3 1 DICY -0.2170 10889 2 O2 -9.2472 -2.5331 15.2842 O.3 1 DICY -0.6800 10890 3 O3 -10.5417 -3.6012 13.2273 O.3 1 DICY -0.6800 10891 4 O4 -9.7867 -6.0140 15.8230 O.2 1 DICY -0.5700 10892 5 O5 -11.6523 -5.5483 14.5645 O.3 1 DICY -0.4300 10893 6 N2 -5.6741 -4.3547 13.5927 N.2 1 DICY -0.5130 10894 7 C3 -5.4455 -3.3350 14.3473 C.2 1 DICY 0.3290 10895 8 C4 -6.4561 -2.2575 14.2883 C.3 1 DICY 0.0610 10896 9 C5 -7.5668 -3.0385 13.6191 C.3 1 DICY 0.2800 10897 10 C6 -8.5840 -3.6243 14.6161 C.3 1 DICY 0.2800 10898 11 C7 -9.6336 -4.4907 13.8996 C.3 1 DICY 0.3410 10899 12 C8 -10.3303 -5.4232 14.9007 C.2 1 DICY 0.6590 10900 13 C9 -12.3880 -6.4113 15.4339 C.3 1 DICY 0.2800 10901 14 H2 -9.9595 -2.2501 14.6724 H 1 DICY 0.4000 10902 15 H3 -11.3066 -4.1532 12.9696 H 1 DICY 0.4000 10903 16 H31 -4.5460 -3.2314 14.9697 H 1 DICY 0.0600 10904 17 H41 -6.6955 -1.8644 15.2776 H 1 DICY 0.0000 10905 18 H42 -6.0640 -1.4558 13.6558 H 1 DICY 0.0000 10906 19 H5 -8.0788 -2.3983 12.8915 H 1 DICY 0.0000 10907 20 H6 -8.0546 -4.2120 15.3745 H 1 DICY 0.0000 10908 21 H7 -9.1803 -5.1425 13.1452 H 1 DICY 0.0000 10909 22 H91 -13.4283 -6.4234 15.0973 H 1 DICY 0.0000 10910 23 H92 -12.3610 -6.0354 16.4615 H 1 DICY 0.0000 10911 24 H93 -11.9949 -7.4314 15.3820 H 1 DICY 0.0000 10912@<TRIPOS>BOND 10913 1 1 6 1 10914 2 1 9 1 10915 3 2 10 1 10916 4 2 14 1 10917 5 3 11 1 10918 6 3 15 1 10919 7 4 12 2 10920 8 5 12 1 10921 9 5 13 1 10922 10 6 7 2 10923 11 7 8 1 10924 12 7 16 1 10925 13 8 9 1 10926 14 8 17 1 10927 15 8 18 1 10928 16 9 10 1 10929 17 9 19 1 10930 18 10 11 1 10931 19 10 20 1 10932 20 11 12 1 10933 21 11 21 1 10934 22 13 22 1 10935 23 13 23 1 10936 24 13 24 1 10937@<TRIPOS>SUBSTRUCTURE 10938 1 DICY 1 10939@<TRIPOS>COMMENT 10940COMMENT 5-(1',2'-DIHYDROXY-2'-METHOXYCARBONYLETHYL)-ISOXAZOLINE 10941@<TRIPOS>MOLECULE 10942DIFSIU 10943 28 29 1 0 0 10944SMALL 10945USER_CHARGES 10946@<TRIPOS>ATOM 10947 1 S1 -9.2039 -6.0338 16.1421 S.2 1 DIFS 0.3720 10948 2 O1 -10.0972 -5.8316 17.3329 O.2 1 DIFS -0.5000 10949 3 O2 -8.1189 -6.9886 13.3890 O.3 1 DIFS -0.5200 10950 4 O3 -7.5563 -5.0346 12.5457 O.2 1 DIFS -0.5200 10951 5 O4 -6.4202 -7.0676 16.6847 O.3 1 DIFS -0.5200 10952 6 O5 -5.1653 -6.2858 15.0584 O.2 1 DIFS -0.5200 10953 7 N1 -8.3499 -5.8122 13.0893 N.2 1 DIFS 0.9070 10954 8 N2 -6.0380 -6.1671 15.9281 N.2 1 DIFS 0.9070 10955 9 C1 -10.1446 -5.3449 14.7348 C.2 1 DIFS 0.0640 10956 10 C2 -9.6565 -5.2875 13.4217 C.2 1 DIFS 0.1330 10957 11 C3 -10.4043 -4.7284 12.3728 C.2 1 DIFS -0.1500 10958 12 C4 -11.6803 -4.2349 12.6311 C.2 1 DIFS -0.1500 10959 13 C5 -12.2007 -4.3049 13.9217 C.2 1 DIFS -0.1500 10960 14 C6 -11.4432 -4.8570 14.9611 C.2 1 DIFS -0.1500 10961 15 C7 -8.0099 -4.6643 16.2499 C.2 1 DIFS 0.0640 10962 16 C8 -6.6255 -4.8451 16.1003 C.2 1 DIFS 0.1330 10963 17 C9 -5.7377 -3.7565 16.1452 C.2 1 DIFS -0.1500 10964 18 C10 -6.2302 -2.4730 16.3717 C.2 1 DIFS -0.1500 10965 19 C11 -7.5957 -2.2792 16.5662 C.2 1 DIFS -0.1500 10966 20 C12 -8.4762 -3.3641 16.5131 C.2 1 DIFS -0.1500 10967 21 H3 -10.0039 -4.6821 11.3615 H 1 DIFS 0.1500 10968 22 H4 -12.2737 -3.8033 11.8276 H 1 DIFS 0.1500 10969 23 H5 -13.2024 -3.9301 14.1250 H 1 DIFS 0.1500 10970 24 H6 -11.8817 -4.8988 15.9582 H 1 DIFS 0.1500 10971 25 H9 -4.6662 -3.9025 16.0162 H 1 DIFS 0.1500 10972 26 H10 -5.5481 -1.6261 16.4126 H 1 DIFS 0.1500 10973 27 H11 -7.9790 -1.2803 16.7660 H 1 DIFS 0.1500 10974 28 H12 -9.5359 -3.1841 16.6898 H 1 DIFS 0.1500 10975@<TRIPOS>BOND 10976 1 1 2 2 10977 2 1 9 1 10978 3 1 15 1 10979 4 3 7 1 10980 5 4 7 2 10981 6 5 8 1 10982 7 6 8 2 10983 8 7 10 1 10984 9 8 16 1 10985 10 9 10 2 10986 11 9 14 1 10987 12 10 11 1 10988 13 11 12 2 10989 14 11 21 1 10990 15 12 13 1 10991 16 12 22 1 10992 17 13 14 2 10993 18 13 23 1 10994 19 14 24 1 10995 20 15 16 2 10996 21 15 20 1 10997 22 16 17 1 10998 23 17 18 2 10999 24 17 25 1 11000 25 18 19 1 11001 26 18 26 1 11002 27 19 20 2 11003 28 19 27 1 11004 29 20 28 1 11005@<TRIPOS>SUBSTRUCTURE 11006 1 DIFS 1 11007@<TRIPOS>COMMENT 11008COMMENT 2,2'-DINITRODIPHENYL-SULFOXIDE 11009@<TRIPOS>MOLECULE 11010DIGCOL 11011 10 9 1 0 0 11012SMALL 11013USER_CHARGES 11014@<TRIPOS>ATOM 11015 1 S1 -9.0964 -6.9765 16.0985 S.2 1 CHGB -0.7500 11016 2 S2 -9.0941 -4.1561 17.1177 S.3 1 CHGB -0.7500 11017 3 N1 -9.0955 -4.9251 14.5566 N.3 1 CHGB -0.6660 11018 4 C1 -9.0953 -5.2913 15.8447 C.2 1 CHGB 0.7960 11019 5 H1 -9.0962 -5.5801 13.7765 H 1 CHGB 0.3700 11020 6 N1E -9.0946 -3.5424 14.1539 N.3 1 CHGB -0.6660 11021 7 C1E -9.0948 -3.1762 12.8658 C.2 1 CHGB 0.7960 11022 8 H1E -9.0939 -2.8874 14.9340 H 1 CHGB 0.3700 11023 9 S1E -9.0937 -1.4910 12.6120 S.2 1 CHGB -0.7500 11024 10 S2E -9.0961 -4.3114 11.5928 S.3 1 CHGB -0.7500 11025@<TRIPOS>BOND 11026 1 1 4 2 11027 2 2 4 1 11028 3 3 4 1 11029 4 3 5 1 11030 5 3 6 1 11031 6 6 7 1 11032 7 6 8 1 11033 8 7 9 2 11034 9 7 10 1 11035@<TRIPOS>SUBSTRUCTURE 11036 1 CHGB 1 11037@<TRIPOS>COMMENT 11038COMMENT DIPOTASSIUM HYDRAZINE-1,2-BIS(DITHIOFORMATE) (AT -85 DEG.C) 11039@<TRIPOS>MOLECULE 11040DIGCUR 11041 22 21 1 0 0 11042SMALL 11043USER_CHARGES 11044@<TRIPOS>ATOM 11045 1 S11 -10.1154 -4.1451 18.0250 S.2 1 UNCH -0.3800 11046 2 S21 -12.1833 -3.2549 16.0275 S.3 1 UNCH -0.3710 11047 3 S31 -10.4176 -5.5083 15.3431 S.3 1 UNCH -0.3710 11048 4 C11 -13.5636 -4.2090 16.6988 C.3 1 UNCH 0.2300 11049 5 C21 -10.8604 -4.2950 16.5359 C.2 1 UNCH 0.6620 11050 6 C31 -8.8069 -4.8621 14.7827 C.3 1 UNCH 0.2300 11051 7 H11 -14.5020 -3.7056 16.4513 H 1 UNCH 0.0000 11052 8 H21 -13.4889 -4.2850 17.7868 H 1 UNCH 0.0000 11053 9 H31 -13.5855 -5.2133 16.2674 H 1 UNCH 0.0000 11054 10 H41 -8.1585 -4.6815 15.6460 H 1 UNCH 0.0000 11055 11 H51 -8.3501 -5.6660 14.1974 H 1 UNCH 0.0000 11056 12 C31A -8.9611 -3.6055 13.9276 C.3 1 UNCH 0.2300 11057 13 S31A -7.3504 -2.9593 13.3672 S.3 1 UNCH -0.3710 11058 14 H41A -9.6095 -3.7861 13.0643 H 1 UNCH 0.0000 11059 15 H51A -9.4179 -2.8016 14.5130 H 1 UNCH 0.0000 11060 16 C21A -6.9076 -4.1726 12.1745 C.2 1 UNCH 0.6620 11061 17 S11A -7.6526 -4.3225 10.6854 S.2 1 UNCH -0.3800 11062 18 S21A -5.5847 -5.2127 12.6829 S.3 1 UNCH -0.3710 11063 19 C11A -4.2043 -4.2586 12.0115 C.3 1 UNCH 0.2300 11064 20 H11A -3.2660 -4.7620 12.2590 H 1 UNCH 0.0000 11065 21 H21A -4.2791 -4.1826 10.9235 H 1 UNCH 0.0000 11066 22 H31A -4.1824 -3.2543 12.4429 H 1 UNCH 0.0000 11067@<TRIPOS>BOND 11068 1 1 5 2 11069 2 2 4 1 11070 3 2 5 1 11071 4 3 5 1 11072 5 3 6 1 11073 6 4 7 1 11074 7 4 8 1 11075 8 4 9 1 11076 9 6 10 1 11077 10 6 11 1 11078 11 6 12 1 11079 12 12 13 1 11080 13 12 14 1 11081 14 12 15 1 11082 15 13 16 1 11083 16 16 17 2 11084 17 16 18 1 11085 18 18 19 1 11086 19 19 20 1 11087 20 19 21 1 11088 21 19 22 1 11089@<TRIPOS>SUBSTRUCTURE 11090 1 UNCH 1 11091@<TRIPOS>COMMENT 11092COMMENT 1,2-BIS(METHYLTRITHIOCARBONATO)-ETHANE (AT -40 DEG.C) 11093@<TRIPOS>MOLECULE 11094DIGLEK 11095 40 42 1 0 0 11096SMALL 11097USER_CHARGES 11098@<TRIPOS>ATOM 11099 1 O1 -12.2753 -0.2064 12.1836 O.2 1 UNCH -0.5700 11100 2 O2 -10.0720 0.3003 12.6672 O.3 1 UNCH -0.4079 11101 3 O11 -10.1583 -3.4046 15.6885 O.2 1 UNCH -0.5700 11102 4 O13 -9.1448 -5.7749 16.0211 O.3 1 UNCH -0.5325 11103 5 O14 -9.2712 -8.3652 15.3048 O.3 1 UNCH -0.5325 11104 6 O15 -5.5756 -6.7050 15.0596 O.3 1 UNCH -0.5200 11105 7 O16 -5.1802 -5.3432 16.7334 O.2 1 UNCH -0.5200 11106 8 N1 -10.8338 -2.7820 13.5930 N.3 1 UNCH -0.6550 11107 9 N2 -5.6339 -5.5949 15.6074 N.2 1 UNCH 0.9070 11108 10 C1 -11.2436 -0.3707 12.7930 C.2 1 UNCH 0.6670 11109 11 C2 -10.7049 -1.3299 13.8784 C.3 1 UNCH 0.2780 11110 12 C3 -9.3592 -0.6389 13.5410 C.3 1 UNCH 0.2579 11111 13 C4 -8.2526 -1.3160 12.7286 C.3 1 UNCH 0.1435 11112 14 C5 -7.5609 -2.4216 13.4918 C.2 1 UNCH -0.1435 11113 15 C6 -6.9859 -2.1917 14.7508 C.2 1 UNCH -0.1500 11114 16 C7 -6.3539 -3.2268 15.4457 C.2 1 UNCH -0.1500 11115 17 C8 -6.2772 -4.5005 14.8706 C.2 1 UNCH 0.1330 11116 18 C9 -6.8143 -4.7387 13.6011 C.2 1 UNCH -0.1500 11117 19 C10 -7.4484 -3.6987 12.9165 C.2 1 UNCH -0.1500 11118 20 C11 -10.5537 -3.7167 14.5670 C.2 1 UNCH 0.5438 11119 21 C12 -10.6743 -5.1547 14.2137 C.2 1 UNCH 0.0862 11120 22 C13 -9.9448 -6.0986 14.9509 C.2 1 UNCH 0.0825 11121 23 C14 -10.0006 -7.4471 14.6054 C.2 1 UNCH 0.0825 11122 24 C15 -10.7930 -7.8843 13.5539 C.2 1 UNCH -0.1500 11123 25 C16 -11.5488 -6.9582 12.8362 C.2 1 UNCH -0.1500 11124 26 C17 -11.4938 -5.5976 13.1631 C.2 1 UNCH -0.1500 11125 27 H2 -11.1040 -1.0735 14.8672 H 1 UNCH 0.0000 11126 28 H3 -8.9521 -0.0886 14.3997 H 1 UNCH 0.0000 11127 29 H41 -7.4962 -0.5753 12.4406 H 1 UNCH 0.0000 11128 30 H42 -8.6702 -1.7116 11.7940 H 1 UNCH 0.0000 11129 31 H6 -7.0254 -1.2061 15.2106 H 1 UNCH 0.1500 11130 32 H7 -5.9321 -3.0247 16.4283 H 1 UNCH 0.1500 11131 33 H9 -6.7574 -5.7229 13.1398 H 1 UNCH 0.1500 11132 34 H10 -7.8596 -3.8988 11.9285 H 1 UNCH 0.1500 11133 35 H15 -10.8288 -8.9413 13.3045 H 1 UNCH 0.1500 11134 36 H16 -12.1874 -7.2995 12.0242 H 1 UNCH 0.1500 11135 37 H17 -12.1203 -4.9129 12.5995 H 1 UNCH 0.1500 11136 38 H1 -11.0971 -3.0842 12.6625 H 1 UNCH 0.3700 11137 39 H14 -8.7795 -7.8472 15.9741 H 1 UNCH 0.4500 11138 40 H13 -9.3378 -4.8376 16.2569 H 1 UNCH 0.4500 11139@<TRIPOS>BOND 11140 1 1 10 2 11141 2 2 10 1 11142 3 2 12 1 11143 4 3 20 2 11144 5 4 22 1 11145 6 4 40 1 11146 7 5 23 1 11147 8 5 39 1 11148 9 6 9 1 11149 10 7 9 2 11150 11 8 11 1 11151 12 8 20 am 11152 13 8 38 1 11153 14 9 17 1 11154 15 10 11 1 11155 16 11 12 1 11156 17 11 27 1 11157 18 12 13 1 11158 19 12 28 1 11159 20 13 14 1 11160 21 13 29 1 11161 22 13 30 1 11162 23 14 15 2 11163 24 14 19 1 11164 25 15 16 1 11165 26 15 31 1 11166 27 16 17 2 11167 28 16 32 1 11168 29 17 18 1 11169 30 18 19 2 11170 31 18 33 1 11171 32 19 34 1 11172 33 20 21 1 11173 34 21 22 2 11174 35 21 26 1 11175 36 22 23 1 11176 37 23 24 2 11177 38 24 25 1 11178 39 24 35 1 11179 40 25 26 2 11180 41 25 36 1 11181 42 26 37 1 11182@<TRIPOS>SUBSTRUCTURE 11183 1 UNCH 1 11184@<TRIPOS>COMMENT 11185COMMENT OBAFLUORIN ACETONITRILE SOLVATE 11186@<TRIPOS>MOLECULE 11187DIHTET 11188 21 22 1 0 0 11189SMALL 11190USER_CHARGES 11191@<TRIPOS>ATOM 11192 1 O4 -8.5879 -1.4392 16.4621 O.2 1 UNCH -0.5700 11193 2 O7 -8.9131 -4.7449 12.1891 O.2 1 UNCH -0.5700 11194 3 N1 -9.0830 -5.7237 15.0127 N.3 1 UNCH 0.3140 11195 4 N2 -9.1122 -5.7639 16.3636 N.2 1 UNCH -0.7068 11196 5 C3 -8.9633 -4.4855 16.7296 C.2 1 UNCH 0.1388 11197 6 C4 -8.6644 -2.2081 15.5149 C.2 1 UNCH 0.6416 11198 7 C5 -8.5804 -1.7271 14.1010 C.2 1 UNCH -0.1356 11199 8 C6 -8.6576 -2.5225 13.0134 C.2 1 UNCH -0.1238 11200 9 C7 -8.8414 -4.0108 13.1666 C.2 1 UNCH 0.6406 11201 10 C8 -8.9206 -4.4606 14.5251 C.2 1 UNCH -0.2366 11202 11 C9 -8.8395 -3.6318 15.6237 C.2 1 UNCH -0.0860 11203 12 C10 -9.2179 -6.9449 14.2537 C.3 1 UNCH 0.2556 11204 13 C11 -8.5698 -2.0081 11.6114 C.3 1 UNCH 0.1382 11205 14 H1 -8.9516 -4.2334 17.7831 H 1 UNCH 0.1500 11206 15 H2 -8.4482 -0.6538 14.0094 H 1 UNCH 0.1500 11207 16 H3 -9.4845 -2.2443 11.0579 H 1 UNCH 0.0000 11208 17 H4 -7.7193 -2.4590 11.0897 H 1 UNCH 0.0000 11209 18 H5 -8.4371 -0.9213 11.5843 H 1 UNCH 0.0000 11210 19 H6 -9.3329 -7.7888 14.9390 H 1 UNCH 0.0000 11211 20 H7 -8.3163 -7.0788 13.6511 H 1 UNCH 0.0000 11212 21 H8 -10.1033 -6.8614 13.6189 H 1 UNCH 0.0000 11213@<TRIPOS>BOND 11214 1 1 6 2 11215 2 2 9 2 11216 3 3 4 1 11217 4 3 10 1 11218 5 3 12 1 11219 6 4 5 2 11220 7 5 11 1 11221 8 5 14 1 11222 9 6 7 1 11223 10 6 11 1 11224 11 7 8 2 11225 12 7 15 1 11226 13 8 9 1 11227 14 8 13 1 11228 15 9 10 1 11229 16 10 11 2 11230 17 12 19 1 11231 18 12 20 1 11232 19 12 21 1 11233 20 13 16 1 11234 21 13 17 1 11235 22 13 18 1 11236@<TRIPOS>SUBSTRUCTURE 11237 1 UNCH 1 11238@<TRIPOS>COMMENT 11239COMMENT 1,6-DIMETHYL-1H-INDAZOLE-4,7-DIONE 11240@<TRIPOS>MOLECULE 11241DIKGAF 11242 25 25 1 0 0 11243SMALL 11244USER_CHARGES 11245@<TRIPOS>ATOM 11246 1 CL1 -12.0879 -5.6056 14.4091 CL 1 DIHW -0.2900 11247 2 CL2 -10.8745 -4.9325 17.0045 CL 1 DIHW -0.2900 11248 3 CL3 -10.9273 -7.6611 16.0733 CL 1 DIHW -0.2900 11249 4 S1 -9.7323 -3.1525 13.9596 S.1 1 DIHW 1.3390 11250 5 O1 -8.6431 -6.6932 14.5797 O.2 1 DIHW -0.5700 11251 6 O2 -10.4460 -2.4367 14.9856 O.2 1 DIHW -0.6500 11252 7 O3 -10.3134 -3.5749 12.7100 O.2 1 DIHW -0.6500 11253 8 N1 -8.9063 -4.4228 14.6450 N.3 1 DIHW -0.6813 11254 9 C1 -8.0489 -2.5954 13.7855 C.3 1 DIHW 0.0990 11255 10 C2 -7.6010 -4.0949 13.9745 C.3 1 DIHW 0.3070 11256 11 C3 -7.7005 -1.8476 12.5128 C.3 1 DIHW 0.0000 11257 12 C4 -6.4467 -4.2321 14.9663 C.3 1 DIHW 0.0000 11258 13 C5 -7.3316 -4.8773 12.6870 C.3 1 DIHW 0.0000 11259 14 C6 -9.3811 -5.7483 14.8583 C.2 1 DIHW 0.7453 11260 15 C7 -10.7650 -5.9467 15.5403 C.3 1 DIHW 0.9310 11261 16 H1 -7.7880 -1.9649 14.6479 H 1 DIHW 0.0000 11262 17 H2 -8.0162 -2.3872 11.6150 H 1 DIHW 0.0000 11263 18 H4 -6.2518 -5.2827 15.2072 H 1 DIHW 0.0000 11264 19 H5 -7.0486 -5.9145 12.8921 H 1 DIHW 0.0000 11265 20 H6 -5.5267 -3.8077 14.5496 H 1 DIHW 0.0000 11266 21 H7 -6.6568 -3.7107 15.9071 H 1 DIHW 0.0000 11267 22 H8 -6.4954 -4.4308 12.1368 H 1 DIHW 0.0000 11268 23 H9 -8.1950 -4.8957 12.0157 H 1 DIHW 0.0000 11269 24 H3 -6.6200 -1.6847 12.4485 H 1 DIHW 0.0000 11270 25 H10 -8.1877 -0.8672 12.4998 H 1 DIHW 0.0000 11271@<TRIPOS>BOND 11272 1 1 15 1 11273 2 2 15 1 11274 3 3 15 1 11275 4 4 6 2 11276 5 4 7 2 11277 6 4 8 1 11278 7 4 9 1 11279 8 5 14 2 11280 9 8 10 1 11281 10 8 14 am 11282 11 9 10 1 11283 12 9 11 1 11284 13 9 16 1 11285 14 10 12 1 11286 15 10 13 1 11287 16 11 17 1 11288 17 11 24 1 11289 18 11 25 1 11290 19 12 18 1 11291 20 12 20 1 11292 21 12 21 1 11293 22 13 19 1 11294 23 13 22 1 11295 24 13 23 1 11296 25 14 15 1 11297@<TRIPOS>SUBSTRUCTURE 11298 1 DIHW 1 11299@<TRIPOS>COMMENT 11300COMMENT 3,3,4-TRIMETHYL-2-TRICHLOROACETOXY-1,2-THIAZETIDINE-1,1-DIO 11301@<TRIPOS>MOLECULE 11302DIKGEJ 11303 25 25 1 0 0 11304SMALL 11305USER_CHARGES 11306@<TRIPOS>ATOM 11307 1 S1 -7.7141 -3.9600 12.6677 S.1 1 UNCH 1.3828 11308 2 CL1 -11.7442 -6.0239 12.5902 CL 1 UNCH -0.2900 11309 3 CL2 -11.2592 -6.3194 15.4392 CL 1 UNCH -0.2900 11310 4 CL3 -12.3965 -3.8337 14.3898 CL 1 UNCH -0.2900 11311 5 O1 -9.4398 -3.9689 15.0950 O.3 1 UNCH -0.4300 11312 6 O2 -6.7178 -5.0046 12.7831 O.2 1 UNCH -0.6500 11313 7 O3 -7.7513 -3.1212 11.4865 O.2 1 UNCH -0.6500 11314 8 N1 -9.1634 -4.6162 12.8501 N.2 1 UNCH -0.6380 11315 9 C1 -11.2538 -5.1686 14.0736 C.3 1 UNCH 0.9310 11316 10 C2 -9.8437 -4.5700 13.9422 C.2 1 UNCH 0.5390 11317 11 C3 -8.0661 -3.5709 15.3121 C.3 1 UNCH 0.2800 11318 12 C4 -7.5442 -2.8710 14.0598 C.3 1 UNCH 0.1052 11319 13 C5 -6.1158 -2.3393 14.1511 C.3 1 UNCH 0.0000 11320 14 C6 -8.1361 -2.5743 16.4838 C.3 1 UNCH 0.0000 11321 15 C7 -7.2850 -4.8030 15.7893 C.3 1 UNCH 0.0000 11322 16 H71 -7.3651 -5.6421 15.0932 H 1 UNCH 0.0000 11323 17 H51 -6.0164 -1.5894 14.9410 H 1 UNCH 0.0000 11324 18 H61 -8.7000 -1.6778 16.2010 H 1 UNCH 0.0000 11325 19 H52 -5.3923 -3.1377 14.3423 H 1 UNCH 0.0000 11326 20 H53 -5.8231 -1.8600 13.2102 H 1 UNCH 0.0000 11327 21 H62 -7.1431 -2.2685 16.8270 H 1 UNCH 0.0000 11328 22 H72 -7.7035 -5.1777 16.7317 H 1 UNCH 0.0000 11329 23 H63 -8.6698 -3.0114 17.3364 H 1 UNCH 0.0000 11330 24 H73 -6.2277 -4.5809 15.9592 H 1 UNCH 0.0000 11331 25 H4 -8.2083 -2.0273 13.8241 H 1 UNCH 0.0000 11332@<TRIPOS>BOND 11333 1 1 6 2 11334 2 1 7 2 11335 3 1 8 1 11336 4 1 12 1 11337 5 2 9 1 11338 6 3 9 1 11339 7 4 9 1 11340 8 5 10 1 11341 9 5 11 1 11342 10 8 10 2 11343 11 9 10 1 11344 12 11 12 1 11345 13 11 14 1 11346 14 11 15 1 11347 15 12 13 1 11348 16 12 25 1 11349 17 13 17 1 11350 18 13 19 1 11351 19 13 20 1 11352 20 14 18 1 11353 21 14 21 1 11354 22 14 23 1 11355 23 15 16 1 11356 24 15 22 1 11357 25 15 24 1 11358@<TRIPOS>SUBSTRUCTURE 11359 1 UNCH 1 11360@<TRIPOS>COMMENT 11361COMMENT 2,3,3-TRIMETHYL-6-TRICHLOROMETHYL-1,4,5-OXATHIAZIN-4,4-DIOX 11362@<TRIPOS>MOLECULE 11363DIKWID 11364 38 41 1 0 0 11365SMALL 11366USER_CHARGES 11367@<TRIPOS>ATOM 11368 1 C1 -7.7533 -3.5910 13.7696 C.3 1 UNCH 0.5500 11369 2 C2 -6.5054 -2.8818 13.2225 C.3 1 UNCH 0.0000 11370 3 C3 -6.8487 -1.7844 12.2162 C.3 1 UNCH 0.0000 11371 4 C4 -7.8212 -0.7700 12.8034 C.3 1 UNCH 0.0000 11372 5 C5 -9.0981 -1.4439 13.2928 C.3 1 UNCH 0.0000 11373 6 C6 -8.8015 -2.5483 14.3208 C.3 1 UNCH 0.2700 11374 7 C7 -9.8434 -4.4392 15.4395 C.3 1 UNCH 0.2700 11375 8 C8 -11.1750 -5.2035 15.5432 C.3 1 UNCH 0.0000 11376 9 C9 -11.0165 -6.5209 16.2954 C.3 1 UNCH 0.0000 11377 10 C10 -9.9424 -7.4020 15.6699 C.3 1 UNCH 0.0000 11378 11 C11 -8.6035 -6.6719 15.5783 C.3 1 UNCH 0.0000 11379 12 C12 -8.6983 -5.3436 14.8020 C.3 1 UNCH 0.5400 11380 13 N1 -10.1062 -3.1730 14.6917 N.3 1 UNCH -0.9000 11381 14 N2 -7.4367 -4.5665 14.8455 N.3 1 UNCH -0.6400 11382 15 N3 -8.9414 -5.5624 13.3559 N.3 1 UNCH -0.7300 11383 16 O1 -8.4124 -4.3321 12.7193 O.3 1 UNCH -0.1800 11384 17 O2 -6.3757 -5.4431 14.3419 O.3 1 UNCH -0.3000 11385 18 H12 -5.9352 -2.4404 14.0499 H 1 UNCH 0.0000 11386 19 H22 -5.8470 -3.5973 12.7148 H 1 UNCH 0.0000 11387 20 H13 -7.2825 -2.2316 11.3135 H 1 UNCH 0.0000 11388 21 H23 -5.9298 -1.2736 11.9065 H 1 UNCH 0.0000 11389 22 H14 -7.3430 -0.2388 13.6354 H 1 UNCH 0.0000 11390 23 H24 -8.0701 -0.0186 12.0454 H 1 UNCH 0.0000 11391 24 H15 -9.7551 -0.6858 13.7372 H 1 UNCH 0.0000 11392 25 H25 -9.6345 -1.8578 12.4286 H 1 UNCH 0.0000 11393 26 H6 -8.3857 -2.0727 15.2201 H 1 UNCH 0.0000 11394 27 H7 -9.5351 -4.1588 16.4570 H 1 UNCH 0.0000 11395 28 H18 -11.5780 -5.4103 14.5431 H 1 UNCH 0.0000 11396 29 H28 -11.9207 -4.5867 16.0606 H 1 UNCH 0.0000 11397 30 H19 -10.7583 -6.3152 17.3416 H 1 UNCH 0.0000 11398 31 H29 -11.9725 -7.0566 16.3032 H 1 UNCH 0.0000 11399 32 H110 -10.2627 -7.7245 14.6720 H 1 UNCH 0.0000 11400 33 H210 -9.8212 -8.3102 16.2714 H 1 UNCH 0.0000 11401 34 H111 -8.2399 -6.4740 16.5958 H 1 UNCH 0.0000 11402 35 H211 -7.8715 -7.3474 15.1177 H 1 UNCH 0.0000 11403 36 H1 -10.5279 -3.4778 13.8066 H 1 UNCH 0.3600 11404 37 H3 -8.2298 -6.2241 13.0421 H 1 UNCH 0.3600 11405 38 H2 -5.7217 -5.3853 15.0646 H 1 UNCH 0.4000 11406@<TRIPOS>BOND 11407 1 1 2 1 11408 2 1 6 1 11409 3 1 14 1 11410 4 1 16 1 11411 5 2 3 1 11412 6 2 18 1 11413 7 2 19 1 11414 8 3 4 1 11415 9 3 20 1 11416 10 3 21 1 11417 11 4 5 1 11418 12 4 22 1 11419 13 4 23 1 11420 14 5 6 1 11421 15 5 24 1 11422 16 5 25 1 11423 17 6 13 1 11424 18 6 26 1 11425 19 7 8 1 11426 20 7 12 1 11427 21 7 13 1 11428 22 7 27 1 11429 23 8 9 1 11430 24 8 28 1 11431 25 8 29 1 11432 26 9 10 1 11433 27 9 30 1 11434 28 9 31 1 11435 29 10 11 1 11436 30 10 32 1 11437 31 10 33 1 11438 32 11 12 1 11439 33 11 34 1 11440 34 11 35 1 11441 35 12 14 1 11442 36 12 15 1 11443 37 13 36 1 11444 38 14 17 1 11445 39 15 16 1 11446 40 15 37 1 11447 41 17 38 1 11448@<TRIPOS>SUBSTRUCTURE 11449 1 UNCH 1 11450@<TRIPOS>COMMENT 11451COMMENT 14-OXA-7,15,16-TRIAZATETRACYCLO(11.2.1.0-1,6-.0-8,13-)HEXAD 11452@<TRIPOS>MOLECULE 11453DIKYUR 11454 18 19 1 0 0 11455SMALL 11456USER_CHARGES 11457@<TRIPOS>ATOM 11458 1 CL1 -5.6686 -3.4147 15.4547 CL 1 UNCH -0.2900 11459 2 CL2 -7.0484 -5.3111 17.2794 CL 1 UNCH -0.2900 11460 3 O1 -8.7660 -2.3647 16.3128 O.2 1 UNCH -0.5700 11461 4 O2 -11.8071 -3.1047 14.3296 O.2 1 UNCH -0.5700 11462 5 C1 -7.1843 -4.3287 15.7643 C.3 1 UNCH 0.6330 11463 6 C2 -8.4690 -3.4189 15.7870 C.2 1 UNCH 0.4640 11464 7 C3 -9.2245 -4.3930 14.8545 C.3 1 UNCH 0.1690 11465 8 C4 -9.6697 -3.7678 13.6013 C.2 1 UNCH -0.1016 11466 9 C5 -8.7566 -3.9208 12.6363 C.2 1 UNCH -0.2882 11467 10 C6 -7.5528 -4.6946 13.0839 C.3 1 UNCH 0.1382 11468 11 C7 -7.8529 -5.0697 14.5484 C.3 1 UNCH 0.0000 11469 12 C8 -10.9621 -3.0850 13.4447 C.2 1 UNCH 0.4956 11470 13 H3 -9.9579 -5.0251 15.3623 H 1 UNCH 0.0000 11471 14 H5 -8.8597 -3.5504 11.6232 H 1 UNCH 0.1500 11472 15 H61 -6.6461 -4.0968 12.9699 H 1 UNCH 0.0000 11473 16 H62 -7.4483 -5.5973 12.4724 H 1 UNCH 0.0000 11474 17 H7 -7.8650 -6.1624 14.6598 H 1 UNCH 0.0000 11475 18 H8 -11.1289 -2.5794 12.4793 H 1 UNCH 0.0600 11476@<TRIPOS>BOND 11477 1 1 5 1 11478 2 2 5 1 11479 3 3 6 2 11480 4 4 12 2 11481 5 5 6 1 11482 6 5 11 1 11483 7 6 7 1 11484 8 7 8 1 11485 9 7 11 1 11486 10 7 13 1 11487 11 8 9 2 11488 12 8 12 1 11489 13 9 10 1 11490 14 9 14 1 11491 15 10 11 1 11492 16 10 15 1 11493 17 10 16 1 11494 18 11 17 1 11495 19 12 18 1 11496@<TRIPOS>SUBSTRUCTURE 11497 1 UNCH 1 11498@<TRIPOS>COMMENT 11499COMMENT 6,6-DICHLORO-2-FORMYL-BICYCLO(3.2.0)HEPT-2-EN-7-ONE (AT -10 11500@<TRIPOS>MOLECULE 11501DILCOQ 11502 32 32 1 0 0 11503SMALL 11504USER_CHARGES 11505@<TRIPOS>ATOM 11506 1 N1 -9.4947 -5.6977 16.1749 N.3 1 UNCH -0.6550 11507 2 C2 -10.4274 -6.3908 15.4799 C.2 1 UNCH 0.7010 11508 3 O2 -10.9622 -7.4558 15.6907 O.2 1 UNCH -0.5700 11509 4 C3 -10.5448 -5.3306 14.4915 C.2 1 UNCH -0.2400 11510 5 C4 -9.7520 -4.4625 15.4466 C.3 1 UNCH 0.6209 11511 6 O4 -8.6072 -3.8456 14.8442 O.3 1 UNCH -0.4079 11512 7 C5 -7.8604 -3.0897 15.6938 C.2 1 UNCH 0.6590 11513 8 O5 -8.1399 -2.9011 16.8708 O.2 1 UNCH -0.5700 11514 9 C6 -6.6391 -2.5081 14.9784 C.3 1 UNCH 0.0610 11515 10 C7 -5.8250 -1.6559 15.9646 C.3 1 UNCH 0.0000 11516 11 C8 -7.1028 -1.6213 13.8151 C.3 1 UNCH 0.0000 11517 12 C9 -5.7584 -3.6529 14.4607 C.3 1 UNCH 0.0000 11518 13 C10 -11.1392 -5.1989 13.2930 C.2 1 UNCH -0.2454 11519 14 C11 -11.8890 -6.3181 12.6198 C.3 1 UNCH 0.1382 11520 15 C12 -11.1070 -3.9152 12.5080 C.3 1 UNCH 0.1382 11521 16 H1 -9.4968 -5.8236 17.1751 H 1 UNCH 0.3700 11522 17 H4 -10.3586 -3.7478 16.0190 H 1 UNCH 0.0000 11523 18 H71 -6.4245 -0.8299 16.3648 H 1 UNCH 0.0000 11524 19 H72 -4.9410 -1.2242 15.4820 H 1 UNCH 0.0000 11525 20 H73 -5.4822 -2.2536 16.8172 H 1 UNCH 0.0000 11526 21 H81 -6.2521 -1.1420 13.3180 H 1 UNCH 0.0000 11527 22 H82 -7.6452 -2.1990 13.0580 H 1 UNCH 0.0000 11528 23 H83 -7.7783 -0.8327 14.1662 H 1 UNCH 0.0000 11529 24 H91 -5.4663 -4.3246 15.2762 H 1 UNCH 0.0000 11530 25 H92 -6.2826 -4.2594 13.7135 H 1 UNCH 0.0000 11531 26 H93 -4.8443 -3.2701 13.9934 H 1 UNCH 0.0000 11532 27 H111 -11.8790 -7.2422 13.2046 H 1 UNCH 0.0000 11533 28 H112 -12.9348 -6.0329 12.4652 H 1 UNCH 0.0000 11534 29 H113 -11.4423 -6.5390 11.6448 H 1 UNCH 0.0000 11535 30 H121 -10.5789 -3.1171 13.0390 H 1 UNCH 0.0000 11536 31 H122 -10.6025 -4.0699 11.5487 H 1 UNCH 0.0000 11537 32 H123 -12.1257 -3.5647 12.3126 H 1 UNCH 0.0000 11538@<TRIPOS>BOND 11539 1 1 2 am 11540 2 1 5 1 11541 3 1 16 1 11542 4 2 3 2 11543 5 2 4 1 11544 6 4 5 1 11545 7 4 13 2 11546 8 5 6 1 11547 9 5 17 1 11548 10 6 7 1 11549 11 7 8 2 11550 12 7 9 1 11551 13 9 10 1 11552 14 9 11 1 11553 15 9 12 1 11554 16 10 18 1 11555 17 10 19 1 11556 18 10 20 1 11557 19 11 21 1 11558 20 11 22 1 11559 21 11 23 1 11560 22 12 24 1 11561 23 12 25 1 11562 24 12 26 1 11563 25 13 14 1 11564 26 13 15 1 11565 27 14 27 1 11566 28 14 28 1 11567 29 14 29 1 11568 30 15 30 1 11569 31 15 31 1 11570 32 15 32 1 11571@<TRIPOS>SUBSTRUCTURE 11572 1 UNCH 1 11573@<TRIPOS>COMMENT 11574COMMENT 4-((2,2-DIMETHYLPROPANOYL)OXY)-3-(1-METHYL-ETHYLIDENE)-2-AZ 11575@<TRIPOS>MOLECULE 11576DIMYIH10 11577 26 27 1 0 0 11578SMALL 11579USER_CHARGES 11580@<TRIPOS>ATOM 11581 1 C2 -8.0440 -4.8226 14.1285 C.2 1 UNCH -0.0220 11582 2 C3 -6.8920 -4.0755 14.2914 C.2 1 UNCH 0.0790 11583 3 C4 -6.0029 -4.6353 15.2661 C.2 1 UNCH -0.1500 11584 4 C5 -6.5432 -5.7633 15.8427 C.2 1 UNCH 0.1200 11585 5 C6 -10.5926 -3.6092 13.8054 C.2 1 UNCH -0.0090 11586 6 C7 -11.4100 -4.1288 14.8152 C.2 1 UNCH -0.1500 11587 7 C8 -12.3452 -3.3009 15.4359 C.2 1 UNCH -0.1500 11588 8 C9 -12.4684 -1.9680 15.0411 C.2 1 UNCH -0.1500 11589 9 C10 -11.6649 -1.4603 14.0191 C.2 1 UNCH -0.1500 11590 10 C11 -10.7286 -2.2820 13.3916 C.2 1 UNCH -0.1500 11591 11 N1 -6.6242 -2.8729 13.5559 N.2 1 UNCH 0.9610 11592 12 N2 -5.9410 -6.5731 16.8724 N.2 1 UNCH 0.9600 11593 13 O1 -7.5231 -2.0267 13.5398 O.3 1 UNCH -0.5200 11594 14 O2 -5.4922 -2.7644 13.0752 O.2 1 UNCH -0.5200 11595 15 O3 -4.8188 -6.2183 17.2545 O.3 1 UNCH -0.5200 11596 16 O4 -6.5771 -7.5419 17.3023 O.2 1 UNCH -0.5200 11597 17 O5 -10.0086 -5.9919 12.9022 O.2 1 UNCH -0.6500 11598 18 O6 -8.8638 -4.0068 11.8522 O.2 1 UNCH -0.6500 11599 19 S1 -8.0746 -6.1488 15.2204 S.3 1 UNCH -0.0800 11600 20 S2 -9.4213 -4.6717 13.0118 S.1 1 UNCH 1.3710 11601 21 H4 -5.0354 -4.2185 15.5305 H 1 UNCH 0.1500 11602 22 H7 -11.3396 -5.1724 15.1145 H 1 UNCH 0.1500 11603 23 H8 -12.9869 -3.6949 16.2208 H 1 UNCH 0.1500 11604 24 H9 -13.2010 -1.3247 15.5237 H 1 UNCH 0.1500 11605 25 H10 -11.7720 -0.4235 13.7077 H 1 UNCH 0.1500 11606 26 H11 -10.1140 -1.8756 12.5903 H 1 UNCH 0.1500 11607@<TRIPOS>BOND 11608 1 1 2 2 11609 2 1 19 1 11610 3 1 20 1 11611 4 2 3 1 11612 5 2 11 1 11613 6 3 4 2 11614 7 3 21 1 11615 8 4 12 1 11616 9 4 19 1 11617 10 5 6 2 11618 11 5 10 1 11619 12 5 20 1 11620 13 6 7 1 11621 14 6 22 1 11622 15 7 8 2 11623 16 7 23 1 11624 17 8 9 1 11625 18 8 24 1 11626 19 9 10 2 11627 20 9 25 1 11628 21 10 26 1 11629 22 11 13 1 11630 23 11 14 2 11631 24 12 15 1 11632 25 12 16 2 11633 26 17 20 2 11634 27 18 20 2 11635@<TRIPOS>SUBSTRUCTURE 11636 1 UNCH 1 11637@<TRIPOS>COMMENT 11638COMMENT 2-PHENYLSULFONYL-3,5-DINITROTHIOPHENE 11639@<TRIPOS>MOLECULE 11640DIPDAH10 11641 29 31 1 0 0 11642SMALL 11643USER_CHARGES 11644@<TRIPOS>ATOM 11645 1 O41 -12.6776 -4.7446 13.8029 O.2 1 UNCH -0.5700 11646 2 O21 -8.9952 -1.9978 13.7937 O.3 1 UNCH -0.4300 11647 3 O11 -6.5690 -4.2778 14.0727 O.3 1 UNCH -0.5600 11648 4 O31 -5.4647 -1.3333 14.0553 O.3 1 UNCH -0.6800 11649 5 O51 -8.4583 -3.4957 16.2815 O.3 1 UNCH -0.6800 11650 6 N11 -8.7992 -4.1735 13.2393 N.3 1 UNCH -0.5191 11651 7 N31 -10.9177 -3.2712 13.8235 N.2 1 UNCH -0.6610 11652 8 C11 -8.3620 -6.5502 12.6217 C.3 1 UNCH 0.1382 11653 9 C21 -9.6509 -3.1806 13.6289 C.2 1 UNCH 0.6500 11654 10 C41 -11.4825 -4.5147 13.6419 C.2 1 UNCH 0.7666 11655 11 C51 -10.6029 -5.6506 13.2222 C.2 1 UNCH -0.1356 11656 12 C61 -9.2885 -5.4469 13.0353 C.2 1 UNCH -0.0382 11657 13 C12 -7.4565 -3.6815 13.1222 C.3 1 UNCH 0.6491 11658 14 C22 -7.6189 -2.2014 13.4337 C.3 1 UNCH 0.2800 11659 15 C32 -6.6578 -1.9496 14.5796 C.3 1 UNCH 0.2800 11660 16 C42 -6.3077 -3.3329 15.1304 C.3 1 UNCH 0.2800 11661 17 C52 -7.0669 -3.7320 16.4020 C.3 1 UNCH 0.2800 11662 18 H11 -7.6129 -6.7355 13.3980 H 1 UNCH 0.0000 11663 19 H21 -8.8986 -7.4896 12.4498 H 1 UNCH 0.0000 11664 20 H31 -7.8463 -6.2908 11.6914 H 1 UNCH 0.0000 11665 21 H51 -11.0907 -6.6072 13.0928 H 1 UNCH 0.1500 11666 22 H12 -7.0475 -3.8419 12.1188 H 1 UNCH 0.0000 11667 23 H22 -7.4112 -1.5762 12.5583 H 1 UNCH 0.0000 11668 24 H32 -7.0548 -1.2748 15.3434 H 1 UNCH 0.0000 11669 25 H42 -5.2365 -3.4115 15.3502 H 1 UNCH 0.0000 11670 26 H52 -6.7003 -3.1499 17.2534 H 1 UNCH 0.0000 11671 27 H520 -6.9224 -4.7976 16.6072 H 1 UNCH 0.0000 11672 28 H322 -4.9507 -1.9984 13.5637 H 1 UNCH 0.4000 11673 29 H522 -8.8910 -3.8207 17.0907 H 1 UNCH 0.4000 11674@<TRIPOS>BOND 11675 1 1 10 2 11676 2 2 9 1 11677 3 2 14 1 11678 4 3 13 1 11679 5 3 16 1 11680 6 4 15 1 11681 7 4 28 1 11682 8 5 17 1 11683 9 5 29 1 11684 10 6 9 am 11685 11 6 12 1 11686 12 6 13 1 11687 13 7 9 2 11688 14 7 10 am 11689 15 8 12 1 11690 16 8 18 1 11691 17 8 19 1 11692 18 8 20 1 11693 19 10 11 1 11694 20 11 12 2 11695 21 11 21 1 11696 22 13 14 1 11697 23 13 22 1 11698 24 14 15 1 11699 25 14 23 1 11700 26 15 16 1 11701 27 15 24 1 11702 28 16 17 1 11703 29 16 25 1 11704 30 17 26 1 11705 31 17 27 1 11706@<TRIPOS>SUBSTRUCTURE 11707 1 UNCH 1 11708@<TRIPOS>COMMENT 11709COMMENT 2,2'-ANHYDRO-1-BETA-D-ARABINOFURANOSYL-6-METHYLURACIL HEMIH 11710@<TRIPOS>MOLECULE 11711DIPDIP10 11712 21 21 1 0 0 11713SMALL 11714USER_CHARGES 11715@<TRIPOS>ATOM 11716 1 N7 -8.5118 -4.7595 15.3603 N.3 1 DIPD -0.8667 11717 2 N8 -10.1633 -3.6507 16.1102 N.2 1 DIPD -0.8667 11718 3 N9 -9.2684 -5.3007 17.5350 N.3 1 DIPD -0.8367 11719 4 N10 -9.4978 -4.4029 11.2113 N.3 1 DIPD -0.8530 11720 5 C13 -9.3118 -4.6115 16.4059 C.2 1 DIPD 1.0700 11721 6 C14 -9.8677 -3.1061 14.8832 C.2 1 DIPD 0.2000 11722 7 C15 -8.8102 -3.8249 14.3700 C.2 1 DIPD 0.1820 11723 8 C16 -8.0252 -3.6760 13.1160 C.3 1 DIPD 0.1680 11724 9 C17 -8.3204 -4.7432 12.0591 C.3 1 DIPD 0.5030 11725 10 H5 -7.7335 -5.4117 15.3598 H 1 DIPD 0.4500 11726 11 H6 -10.8890 -3.3178 16.7391 H 1 DIPD 0.4500 11727 12 H7 -9.9180 -5.1103 18.2898 H 1 DIPD 0.4500 11728 13 H8 -8.5742 -6.0192 17.6997 H 1 DIPD 0.4500 11729 14 H9 -10.4468 -2.2609 14.5498 H 1 DIPD 0.1500 11730 15 H10 -6.9684 -3.7490 13.4009 H 1 DIPD 0.0000 11731 16 H11 -8.1782 -2.6695 12.7101 H 1 DIPD 0.0000 11732 17 H14 -9.6100 -5.1107 10.4659 H 1 DIPD 0.4500 11733 18 H15 -9.3891 -3.5058 10.7130 H 1 DIPD 0.4500 11734 19 H16 -10.3948 -4.3866 11.7148 H 1 DIPD 0.4500 11735 20 H17 -8.5162 -5.7282 12.4942 H 1 DIPD 0.0000 11736 21 H18 -7.4792 -4.8211 11.3633 H 1 DIPD 0.0000 11737@<TRIPOS>BOND 11738 1 1 10 1 11739 2 1 7 1 11740 3 1 5 am 11741 4 2 11 1 11742 5 2 6 1 11743 6 2 5 2 11744 7 3 13 1 11745 8 3 12 1 11746 9 3 5 am 11747 10 4 19 1 11748 11 4 18 1 11749 12 4 17 1 11750 13 4 9 1 11751 14 6 14 1 11752 15 6 7 2 11753 16 7 8 1 11754 17 8 16 1 11755 18 8 15 1 11756 19 8 9 1 11757 20 9 21 1 11758 21 9 20 1 11759@<TRIPOS>SUBSTRUCTURE 11760 1 DIPD 1 11761@<TRIPOS>COMMENT 11762COMMENT 2-(2-AMINO-4-IMIDAZOLYL)ETHYLAMINE DIPICRATE MONOHYDRATE (H 11763@<TRIPOS>MOLECULE 11764DIRMIA 11765 11 10 1 0 0 11766SMALL 11767USER_CHARGES 11768@<TRIPOS>ATOM 11769 1 S1 -8.4740 -3.8401 13.6658 S.1 1 UNCH 1.3328 11770 2 O1 -8.3756 -4.3542 12.3187 O.2 1 UNCH -0.6500 11771 3 O2 -7.8394 -2.6030 14.0712 O.2 1 UNCH -0.6500 11772 4 O3 -7.9765 -4.5545 16.0650 O.3 1 UNCH -0.3170 11773 5 N1 -7.9026 -5.0537 14.7132 N.3 1 UNCH -0.6410 11774 6 C1 -10.1970 -3.7665 14.1127 C.3 1 UNCH 0.1052 11775 7 H1 -8.3577 -5.9617 14.5859 H 1 UNCH 0.4200 11776 8 H2 -10.6781 -3.0288 13.4665 H 1 UNCH 0.0000 11777 9 H3 -10.6462 -4.7481 13.9513 H 1 UNCH 0.0000 11778 10 H4 -10.2875 -3.4574 15.1552 H 1 UNCH 0.0000 11779 11 H5 -7.3883 -3.7660 16.0710 H 1 UNCH 0.4000 11780@<TRIPOS>BOND 11781 1 1 2 2 11782 2 1 3 2 11783 3 1 5 1 11784 4 1 6 1 11785 5 4 5 1 11786 6 4 11 1 11787 7 5 7 1 11788 8 6 8 1 11789 9 6 9 1 11790 10 6 10 1 11791@<TRIPOS>SUBSTRUCTURE 11792 1 UNCH 1 11793@<TRIPOS>COMMENT 11794COMMENT METHYLSULFONYL-HYDROXYLAMINE (AT 160 DEG.K) N-MESYLHYDROXYL 11795@<TRIPOS>MOLECULE 11796DISHES 11797 27 28 1 0 0 11798SMALL 11799USER_CHARGES 11800@<TRIPOS>ATOM 11801 1 O1 -6.7903 -7.8053 13.2029 O.2 1 DISH -0.5700 11802 2 N1 -8.8147 -2.8417 13.6821 N.2 1 DISH -0.6960 11803 3 C1 -8.3879 -4.0535 13.6165 C.2 1 DISH 0.4212 11804 4 C2 -7.2011 -4.3108 12.7668 C.2 1 DISH -0.1356 11805 5 C3 -6.6778 -5.5298 12.6293 C.2 1 DISH -0.1356 11806 6 C4 -7.2647 -6.6834 13.3241 C.2 1 DISH 0.5412 11807 7 C5 -8.4451 -6.4421 14.1723 C.2 1 DISH -0.1356 11808 8 C6 -8.9904 -5.2265 14.3274 C.2 1 DISH 0.0144 11809 9 C7 -10.1539 -4.9518 15.1555 C.2 1 DISH -0.1382 11810 10 C8 -10.5997 -3.6866 15.2241 C.2 1 DISH -0.2882 11811 11 C9 -9.9856 -2.5110 14.5039 C.3 1 DISH 0.3842 11812 12 C10 -10.8345 -6.0581 15.9116 C.3 1 DISH 0.1382 11813 13 C11 -9.5294 -1.4682 15.5330 C.3 1 DISH 0.0000 11814 14 C12 -11.0292 -1.8900 13.5658 C.3 1 DISH 0.0000 11815 15 H2 -6.7765 -3.4519 12.2589 H 1 DISH 0.1500 11816 16 H3 -5.8109 -5.7213 12.0094 H 1 DISH 0.1500 11817 17 H5 -8.8314 -7.3303 14.6572 H 1 DISH 0.1500 11818 18 H8 -11.4695 -3.4606 15.8388 H 1 DISH 0.1500 11819 19 H111 -8.7618 -1.8796 16.1996 H 1 DISH 0.0000 11820 20 H211 -9.0920 -0.5918 15.0402 H 1 DISH 0.0000 11821 21 H311 -10.3632 -1.1211 16.1542 H 1 DISH 0.0000 11822 22 H110 -11.2088 -6.8247 15.2247 H 1 DISH 0.0000 11823 23 H210 -10.1437 -6.5252 16.6217 H 1 DISH 0.0000 11824 24 H310 -11.6923 -5.6930 16.4873 H 1 DISH 0.0000 11825 25 H112 -10.6186 -1.0212 13.0379 H 1 DISH 0.0000 11826 26 H212 -11.9192 -1.5587 14.1133 H 1 DISH 0.0000 11827 27 H312 -11.3519 -2.6081 12.8022 H 1 DISH 0.0000 11828@<TRIPOS>BOND 11829 1 1 6 2 11830 2 2 3 2 11831 3 2 11 1 11832 4 3 4 1 11833 5 3 8 1 11834 6 4 5 2 11835 7 4 15 1 11836 8 5 6 1 11837 9 5 16 1 11838 10 6 7 1 11839 11 7 8 2 11840 12 7 17 1 11841 13 8 9 1 11842 14 9 10 2 11843 15 9 12 1 11844 16 10 11 1 11845 17 10 18 1 11846 18 11 13 1 11847 19 11 14 1 11848 20 12 22 1 11849 21 12 23 1 11850 22 12 24 1 11851 23 13 19 1 11852 24 13 20 1 11853 25 13 21 1 11854 26 14 25 1 11855 27 14 26 1 11856 28 14 27 1 11857@<TRIPOS>SUBSTRUCTURE 11858 1 DISH 1 11859@<TRIPOS>COMMENT 11860COMMENT 2,6-DIHYDRO-6-OXO-2,2,4-TRIMETHYLQUINOLINE 11861@<TRIPOS>MOLECULE 11862DISJOE 11863 15 14 1 0 0 11864SMALL 11865USER_CHARGES 11866@<TRIPOS>ATOM 11867 1 CL1 -10.8507 -4.5508 12.7497 CL 1 DISJ -0.1400 11868 2 O1 -11.8940 -3.1437 15.5976 O.2 1 DISJ -0.5200 11869 3 O2 -11.7615 -5.3253 15.8721 O.3 1 DISJ -0.5200 11870 4 O3 -8.5945 -4.0104 15.9559 O.3 1 DISJ -0.8500 11871 5 O4 -8.1430 -4.2736 13.6466 O.3 1 DISJ -0.3567 11872 6 N1 -11.3559 -4.2487 15.3943 N.2 1 DISJ 0.8356 11873 7 C1 -10.3134 -4.3129 14.3809 C.2 1 DISJ 0.3444 11874 8 C2 -9.0154 -4.1851 14.7705 C.2 1 DISJ -0.0733 11875 9 C3 -6.7496 -4.1514 13.9455 C.3 1 DISJ 0.2800 11876 10 C4 -5.9843 -4.2693 12.6392 C.3 1 DISJ 0.0000 11877 11 H3 -6.5381 -3.1740 14.3950 H 1 DISJ 0.0000 11878 12 H4 -6.2960 -3.4880 11.9380 H 1 DISJ 0.0000 11879 13 H5 -4.9074 -4.1826 12.8089 H 1 DISJ 0.0000 11880 14 H3F -6.4300 -4.9552 14.6191 H 1 DISJ 0.0000 11881 15 H4F -6.1903 -5.2308 12.1573 H 1 DISJ 0.0000 11882@<TRIPOS>BOND 11883 1 1 7 1 11884 2 2 6 2 11885 3 3 6 1 11886 4 4 8 1 11887 5 5 8 1 11888 6 5 9 1 11889 7 6 7 1 11890 8 7 8 2 11891 9 9 10 1 11892 10 9 11 1 11893 11 9 14 1 11894 12 10 12 1 11895 13 10 13 1 11896 14 10 15 1 11897@<TRIPOS>SUBSTRUCTURE 11898 1 DISJ 1 11899@<TRIPOS>COMMENT 11900COMMENT DIMETHYLAMMONIUM 1-CHLORO-1-NITRO-ETHYL ACETATE 11901@<TRIPOS>MOLECULE 11902DITRAZ 11903 14 13 1 0 0 11904SMALL 11905USER_CHARGES 11906@<TRIPOS>ATOM 11907 1 S1 -9.3178 -3.2786 13.0049 S.3 1 DITR -0.3610 11908 2 C1 -9.7223 -3.7926 14.6103 C.2 1 DITR 0.8398 11909 3 N1 -10.4976 -2.9763 15.2861 N.2 1 DITR -0.7544 11910 4 N2 -9.3110 -4.9482 15.1347 N.3 1 DITR -0.5274 11911 5 N3 -8.4876 -5.7947 14.3974 N.3 1 DITR -0.4970 11912 6 C2 -7.7022 -2.5294 13.3237 C.3 1 DITR 0.2300 11913 7 H1 -10.8163 -3.1623 16.2251 H 1 DITR 0.4500 11914 8 H2 -10.8009 -2.1255 14.8256 H 1 DITR 0.4500 11915 9 H33 -9.5850 -5.1712 16.0905 H 1 DITR 0.4500 11916 10 H4 -8.6431 -5.7009 13.3878 H 1 DITR 0.3600 11917 11 H5 -8.5930 -6.7720 14.6825 H 1 DITR 0.3600 11918 12 H6 -7.0027 -3.2741 13.7116 H 1 DITR 0.0000 11919 13 H7 -7.8000 -1.7164 14.0481 H 1 DITR 0.0000 11920 14 H8 -7.3005 -2.1231 12.3919 H 1 DITR 0.0000 11921@<TRIPOS>BOND 11922 1 1 6 1 11923 2 1 2 1 11924 3 2 4 am 11925 4 2 3 2 11926 5 3 8 1 11927 6 3 7 1 11928 7 4 9 1 11929 8 4 5 1 11930 9 5 11 1 11931 10 5 10 1 11932 11 6 14 1 11933 12 6 13 1 11934 13 6 12 1 11935@<TRIPOS>SUBSTRUCTURE 11936 1 DITR 1 11937@<TRIPOS>COMMENT 11938COMMENT S-METHYL-ISOTHIOSEMICARBAZIDE NITRATE 11939@<TRIPOS>MOLECULE 11940DITYAG10 11941 27 28 1 0 0 11942SMALL 11943USER_CHARGES 11944@<TRIPOS>ATOM 11945 1 CL1 -14.3932 -3.9139 14.6087 CL 1 UNCH -0.1770 11946 2 O1 -8.1243 -5.5747 13.0330 O.2 1 UNCH -0.5700 11947 3 C1 -9.9497 -4.3810 13.9174 C.2 1 UNCH 0.0862 11948 4 C2 -10.4460 -3.2591 14.5944 C.2 1 UNCH -0.1500 11949 5 C3 -11.8224 -3.1178 14.8067 C.2 1 UNCH -0.1500 11950 6 C4 -12.7036 -4.0939 14.3442 C.2 1 UNCH 0.1770 11951 7 C5 -12.2225 -5.2127 13.6695 C.2 1 UNCH -0.1500 11952 8 C6 -10.8484 -5.3555 13.4565 C.2 1 UNCH -0.1500 11953 9 C7 -8.4895 -4.5838 13.6624 C.2 1 UNCH 0.4228 11954 10 C8 -7.5050 -3.5552 14.1888 C.3 1 UNCH 0.0610 11955 11 C9 -6.0472 -3.8917 13.8934 C.3 1 UNCH 0.0000 11956 12 C10 -5.4082 -5.0569 14.6974 C.3 1 UNCH 0.0000 11957 13 C11 -4.1094 -4.2261 14.7283 C.3 1 UNCH 0.0000 11958 14 C12 -4.9920 -2.9721 14.5645 C.3 1 UNCH 0.0000 11959 15 H2 -9.7886 -2.4788 14.9663 H 1 UNCH 0.1500 11960 16 H3 -12.1999 -2.2442 15.3328 H 1 UNCH 0.1500 11961 17 H5 -12.9057 -5.9763 13.3065 H 1 UNCH 0.1500 11962 18 H6 -10.4816 -6.2341 12.9273 H 1 UNCH 0.1500 11963 19 H81 -7.7412 -2.5921 13.7216 H 1 UNCH 0.0000 11964 20 H82 -7.6485 -3.4655 15.2719 H 1 UNCH 0.0000 11965 21 H9 -5.8694 -3.9848 12.8117 H 1 UNCH 0.0000 11966 22 H101 -5.8475 -5.2207 15.6885 H 1 UNCH 0.0000 11967 23 H102 -5.3426 -6.0148 14.1751 H 1 UNCH 0.0000 11968 24 H111 -3.5294 -4.2831 15.6526 H 1 UNCH 0.0000 11969 25 H112 -3.4458 -4.4130 13.8763 H 1 UNCH 0.0000 11970 26 H121 -5.3091 -2.5333 15.5179 H 1 UNCH 0.0000 11971 27 H122 -4.5790 -2.1830 13.9309 H 1 UNCH 0.0000 11972@<TRIPOS>BOND 11973 1 1 6 1 11974 2 2 9 2 11975 3 3 4 2 11976 4 3 8 1 11977 5 3 9 1 11978 6 4 5 1 11979 7 4 15 1 11980 8 5 6 2 11981 9 5 16 1 11982 10 6 7 1 11983 11 7 8 2 11984 12 7 17 1 11985 13 8 18 1 11986 14 9 10 1 11987 15 10 11 1 11988 16 10 19 1 11989 17 10 20 1 11990 18 11 12 1 11991 19 11 14 1 11992 20 11 21 1 11993 21 12 13 1 11994 22 12 22 1 11995 23 12 23 1 11996 24 13 14 1 11997 25 13 24 1 11998 26 13 25 1 11999 27 14 26 1 12000 28 14 27 1 12001@<TRIPOS>SUBSTRUCTURE 12002 1 UNCH 1 12003@<TRIPOS>COMMENT 12004COMMENT 1-(4-CHLOROPHENYL)-2-CYCLOBUTYLETHANONE ALPHA-CYCLOBUTYL-4- 12005@<TRIPOS>MOLECULE 12006DIVJUN 12007 20 20 1 0 0 12008SMALL 12009USER_CHARGES 12010@<TRIPOS>ATOM 12011 1 C2 -7.9141 -4.4740 14.9704 C.2 1 DIVJ 0.6010 12012 2 C3 -9.0470 -4.1224 14.0799 C.2 1 DIVJ 0.6988 12013 3 C5 -7.7368 -4.6796 12.0254 C.3 1 DIVJ 0.4895 12014 4 C6 -6.4535 -4.2255 12.7002 C.3 1 DIVJ 0.2300 12015 5 C10 -11.4074 -3.3169 14.0913 C.3 1 DIVJ 0.4895 12016 6 N4 -8.9345 -4.2095 12.7587 N.2 1 DIVJ -0.7939 12017 7 N7 -8.1812 -4.3978 16.2494 N.2 1 DIVJ -0.5130 12018 8 N9 -10.1486 -3.7225 14.7030 N.3 1 DIVJ -0.7939 12019 9 O8 -7.0838 -4.7350 17.0542 O.3 1 DIVJ -0.3370 12020 10 S1 -6.3281 -4.9608 14.3475 S.3 1 DIVJ -0.3710 12021 11 H4 -9.7435 -3.9665 12.2017 H 1 DIVJ 0.4500 12022 12 H8 -7.4221 -4.6544 17.9673 H 1 DIVJ 0.4000 12023 13 H9 -10.0651 -3.7227 15.7247 H 1 DIVJ 0.4500 12024 14 H31 -7.7953 -5.7699 11.9340 H 1 DIVJ 0.0000 12025 15 H52 -7.7885 -4.2577 11.0161 H 1 DIVJ 0.0000 12026 16 H61 -6.4315 -3.1349 12.7956 H 1 DIVJ 0.0000 12027 17 H62 -5.5852 -4.5335 12.1103 H 1 DIVJ 0.0000 12028 18 H101 -11.8220 -4.1509 13.5193 H 1 DIVJ 0.0000 12029 19 H102 -11.2369 -2.4586 13.4363 H 1 DIVJ 0.0000 12030 20 H103 -12.1104 -3.0350 14.8792 H 1 DIVJ 0.0000 12031@<TRIPOS>BOND 12032 1 1 10 1 12033 2 1 7 2 12034 3 1 2 1 12035 4 2 8 am 12036 5 2 6 2 12037 6 3 15 1 12038 7 3 14 1 12039 8 3 6 1 12040 9 3 4 1 12041 10 4 17 1 12042 11 4 16 1 12043 12 4 10 1 12044 13 5 20 1 12045 14 5 19 1 12046 15 5 18 1 12047 16 5 8 1 12048 17 6 11 1 12049 18 7 9 1 12050 19 8 13 1 12051 20 9 12 1 12052@<TRIPOS>SUBSTRUCTURE 12053 1 DIVJ 1 12054@<TRIPOS>COMMENT 12055COMMENT 5,6-DIHYDRO-3-DIMETHYLAMINO-2H-1,4-THIAZIN-2-ONE-OXIME HYDR 12056@<TRIPOS>MOLECULE 12057DIVTUX 12058 25 27 1 0 0 12059SMALL 12060USER_CHARGES 12061@<TRIPOS>ATOM 12062 1 O1 -10.9975 -3.8121 15.6587 O.3 1 UNCH -0.6800 12063 2 O2 -6.8925 -4.4839 14.8502 O.3 1 UNCH -0.3404 12064 3 C1 -7.8892 -5.2528 14.3039 C.2 1 UNCH 0.0825 12065 4 C2 -7.4877 -6.1715 13.3328 C.2 1 UNCH -0.1500 12066 5 C3 -8.4275 -7.0023 12.7261 C.2 1 UNCH -0.1500 12067 6 C4 -9.7666 -6.9197 13.0988 C.2 1 UNCH -0.1500 12068 7 C5 -10.1638 -6.0079 14.0795 C.2 1 UNCH -0.1500 12069 8 C6 -9.2303 -5.1552 14.6904 C.2 1 UNCH -0.1435 12070 9 C7 -9.6367 -4.2174 15.7951 C.3 1 UNCH 0.4235 12071 10 C8 -8.7633 -2.9798 15.7940 C.3 1 UNCH 0.0000 12072 11 C9 -8.7347 -2.0490 14.5523 C.3 1 UNCH 0.0000 12073 12 C10 -7.2071 -1.9724 14.7150 C.3 1 UNCH 0.0000 12074 13 C11 -7.2697 -3.2758 15.5476 C.3 1 UNCH 0.2579 12075 14 H2 -6.4413 -6.2355 13.0480 H 1 UNCH 0.1500 12076 15 H3 -8.1151 -7.7136 11.9665 H 1 UNCH 0.1500 12077 16 H4 -10.5037 -7.5672 12.6313 H 1 UNCH 0.1500 12078 17 H5 -11.2123 -5.9622 14.3676 H 1 UNCH 0.1500 12079 18 H7 -9.5403 -4.7542 16.7466 H 1 UNCH 0.0000 12080 19 H8 -8.9164 -2.4032 16.7189 H 1 UNCH 0.0000 12081 20 H91 -9.2647 -1.0994 14.6679 H 1 UNCH 0.0000 12082 21 H92 -9.0520 -2.5121 13.6116 H 1 UNCH 0.0000 12083 22 H101 -6.8637 -1.1036 15.2880 H 1 UNCH 0.0000 12084 23 H102 -6.6386 -2.0274 13.7825 H 1 UNCH 0.0000 12085 24 H11 -6.6715 -3.2070 16.4645 H 1 UNCH 0.0000 12086 25 H1 -11.2189 -3.2844 16.4437 H 1 UNCH 0.4000 12087@<TRIPOS>BOND 12088 1 1 25 1 12089 2 1 9 1 12090 3 2 13 1 12091 4 2 3 1 12092 5 3 8 1 12093 6 3 4 2 12094 7 4 14 1 12095 8 4 5 1 12096 9 5 15 1 12097 10 5 6 2 12098 11 6 16 1 12099 12 6 7 1 12100 13 7 17 1 12101 14 7 8 2 12102 15 8 9 1 12103 16 9 18 1 12104 17 9 10 1 12105 18 10 19 1 12106 19 10 13 1 12107 20 10 11 1 12108 21 11 21 1 12109 22 11 20 1 12110 23 11 12 1 12111 24 12 23 1 12112 25 12 22 1 12113 26 12 13 1 12114 27 13 24 1 12115@<TRIPOS>SUBSTRUCTURE 12116 1 UNCH 1 12117@<TRIPOS>COMMENT 12118COMMENT 2-OXATRICYCLO(6.4.0.0-3,6-)DODECA-1(12),8,10-TRIEN-7-OL 12119@<TRIPOS>MOLECULE 12120DIVVEJ 12121 14 13 1 0 0 12122SMALL 12123USER_CHARGES 12124@<TRIPOS>ATOM 12125 1 O1 -9.3136 -4.7915 12.2891 O.2 1 DIVV -0.5700 12126 2 C1 -9.8103 -4.7799 13.4005 C.2 1 DIVV 0.9730 12127 3 C2 -7.8895 -3.7731 14.4950 C.2 1 DIVV 1.2000 12128 4 N1 -11.0413 -5.2302 13.6988 N.3 1 DIVV -0.8000 12129 5 N2 -9.1275 -4.2814 14.5108 N.3 1 DIVV -0.8597 12130 6 N3 -7.3423 -3.3251 15.6330 N.3 1 DIVV -0.9667 12131 7 N4 -7.1718 -3.6952 13.3742 N.2 1 DIVV -0.9667 12132 8 H1 -11.5903 -5.6063 12.9331 H 1 DIVV 0.3700 12133 9 H2 -11.4738 -5.2313 14.6093 H 1 DIVV 0.3700 12134 10 H3 -9.6107 -4.3095 15.3902 H 1 DIVV 0.4500 12135 11 H4 -7.8288 -3.3533 16.5192 H 1 DIVV 0.4500 12136 12 H5 -6.4065 -2.9373 15.6394 H 1 DIVV 0.4500 12137 13 H7 -7.5860 -4.0363 12.5026 H 1 DIVV 0.4500 12138 14 H8 -6.2366 -3.3173 13.3315 H 1 DIVV 0.4500 12139@<TRIPOS>BOND 12140 1 1 2 2 12141 2 2 4 am 12142 3 2 5 am 12143 4 3 5 am 12144 5 3 6 am 12145 6 3 7 2 12146 7 4 8 1 12147 8 4 9 1 12148 9 5 10 1 12149 10 6 11 1 12150 11 6 12 1 12151 12 7 13 1 12152 13 7 14 1 12153@<TRIPOS>SUBSTRUCTURE 12154 1 DIVV 1 12155@<TRIPOS>COMMENT 12156COMMENT 1-CARBAMOYLGUANIDINIUM PERCHLORATE 12157@<TRIPOS>MOLECULE 12158DIVWEK 12159 34 36 1 0 0 12160SMALL 12161USER_CHARGES 12162@<TRIPOS>ATOM 12163 1 O1 0.2095 9.9708 -1.8032 O.3 1 UNCH -0.1534 12164 2 C2 -0.3781 9.3435 -0.7369 C.2 1 UNCH 0.0911 12165 3 C3 -1.6623 10.0117 -0.4420 C.2 1 UNCH 0.5412 12166 4 C4 -1.7951 11.0925 -1.4567 C.2 1 UNCH -0.0140 12167 5 C5 -0.6649 10.9981 -2.1825 C.2 1 UNCH 0.0911 12168 6 C20 0.1072 8.3103 -0.0364 C.2 1 UNCH -0.1784 12169 7 C21 1.3863 7.6305 -0.2800 C.2 1 UNCH 0.0284 12170 8 C22 2.1273 7.1798 0.8211 C.2 1 UNCH -0.1500 12171 9 C23 3.3351 6.5014 0.6387 C.2 1 UNCH -0.1500 12172 10 C24 3.8094 6.2559 -0.6475 C.2 1 UNCH -0.1500 12173 11 C25 3.0741 6.6833 -1.7507 C.2 1 UNCH -0.1500 12174 12 C26 1.8659 7.3618 -1.5684 C.2 1 UNCH -0.1500 12175 13 O30 -2.4407 9.7336 0.4492 O.2 1 UNCH -0.5700 12176 14 C41 -2.9344 12.0066 -1.5328 C.2 1 UNCH 0.0284 12177 15 C42 -3.3868 12.6624 -0.3789 C.2 1 UNCH -0.1500 12178 16 C43 -4.4879 13.5209 -0.4301 C.2 1 UNCH -0.1500 12179 17 C44 -5.1544 13.7292 -1.6347 C.2 1 UNCH -0.1500 12180 18 C45 -4.7243 13.0751 -2.7865 C.2 1 UNCH -0.1500 12181 19 C46 -3.6243 12.2145 -2.7349 C.2 1 UNCH -0.1500 12182 20 C50 -0.2691 11.8857 -3.2940 C.2 1 UNCH 0.7056 12183 21 O51 -0.8314 12.8898 -3.6861 O.2 1 UNCH -0.5700 12184 22 O52 0.8604 11.4558 -3.8869 O.3 1 UNCH -0.6500 12185 23 H52 1.0317 12.1207 -4.5859 H 1 UNCH 0.5000 12186 24 H23 3.9035 6.1641 1.5016 H 1 UNCH 0.1500 12187 25 H25 3.4375 6.4854 -2.7559 H 1 UNCH 0.1500 12188 26 H42 -2.8907 12.5075 0.5776 H 1 UNCH 0.1500 12189 27 H26 1.3050 7.6681 -2.4479 H 1 UNCH 0.1500 12190 28 H20 -0.4674 7.9370 0.8101 H 1 UNCH 0.1500 12191 29 H22 1.7749 7.3593 1.8347 H 1 UNCH 0.1500 12192 30 H46 -3.3154 11.7131 -3.6492 H 1 UNCH 0.1500 12193 31 H44 -6.0107 14.3973 -1.6752 H 1 UNCH 0.1500 12194 32 H24 4.7484 5.7276 -0.7904 H 1 UNCH 0.1500 12195 33 H45 -5.2442 13.2337 -3.7278 H 1 UNCH 0.1500 12196 34 H43 -4.8263 14.0223 0.4730 H 1 UNCH 0.1500 12197@<TRIPOS>BOND 12198 1 1 2 1 12199 2 1 5 1 12200 3 2 3 1 12201 4 2 6 2 12202 5 3 4 1 12203 6 3 13 2 12204 7 4 5 2 12205 8 4 14 1 12206 9 5 20 1 12207 10 6 7 1 12208 11 6 28 1 12209 12 7 8 1 12210 13 7 12 2 12211 14 8 9 2 12212 15 8 29 1 12213 16 9 10 1 12214 17 9 24 1 12215 18 10 11 2 12216 19 10 32 1 12217 20 11 12 1 12218 21 11 25 1 12219 22 12 27 1 12220 23 14 15 2 12221 24 14 19 1 12222 25 15 16 1 12223 26 15 26 1 12224 27 16 17 2 12225 28 16 34 1 12226 29 17 18 1 12227 30 17 31 1 12228 31 18 19 2 12229 32 18 33 1 12230 33 19 30 1 12231 34 20 21 2 12232 35 20 22 1 12233 36 22 23 1 12234@<TRIPOS>SUBSTRUCTURE 12235 1 UNCH 1 12236@<TRIPOS>COMMENT 12237COMMENT 5-BENZYLIDENE-4,5-DIHYDRO-4-OXO-3-PHENYLFURAN-2-CARBOXYLIC 12238@<TRIPOS>MOLECULE 12239DIWCOB 12240 16 15 1 0 0 12241SMALL 12242USER_CHARGES 12243@<TRIPOS>ATOM 12244 1 C1 -9.2263 -4.6997 14.9082 C.2 1 DIWC 1.2000 12245 2 N1 -8.2200 -4.7776 15.8456 N.2 1 DIWC -0.7017 12246 3 N2 -7.0188 -5.4241 15.5330 N.3 1 DIWC -0.5350 12247 4 N3 -9.0666 -5.2932 13.6756 N.3 1 DIWC -0.7017 12248 5 N4 -10.0797 -5.1980 12.7147 N.3 1 DIWC -0.5350 12249 6 N5 -10.4002 -4.0458 15.2108 N.3 1 DIWC -0.7017 12250 7 N6 -10.5566 -3.4250 16.4553 N.3 1 DIWC -0.5350 12251 8 H2 -8.4355 -4.5796 16.8222 H 1 DIWC 0.4500 12252 9 H3 -6.5599 -4.9423 14.7512 H 1 DIWC 0.3600 12253 10 H4 -6.3796 -5.3693 16.3351 H 1 DIWC 0.3600 12254 11 H5 -8.3305 -5.9876 13.5509 H 1 DIWC 0.4500 12255 12 H6 -9.7849 -5.6768 11.8552 H 1 DIWC 0.3600 12256 13 H7 -10.2336 -4.2128 12.4707 H 1 DIWC 0.3600 12257 14 H8 -11.2247 -4.2149 14.6355 H 1 DIWC 0.4500 12258 15 H9 -11.4774 -2.9723 16.5008 H 1 DIWC 0.3600 12259 16 H10 -9.8536 -2.6847 16.5634 H 1 DIWC 0.3600 12260@<TRIPOS>BOND 12261 1 1 6 am 12262 2 1 4 am 12263 3 1 2 2 12264 4 2 8 1 12265 5 2 3 1 12266 6 3 10 1 12267 7 3 9 1 12268 8 4 11 1 12269 9 4 5 1 12270 10 5 13 1 12271 11 5 12 1 12272 12 6 14 1 12273 13 6 7 1 12274 14 7 16 1 12275 15 7 15 1 12276@<TRIPOS>SUBSTRUCTURE 12277 1 DIWC 1 12278@<TRIPOS>COMMENT 12279COMMENT BIS(1,2,3-TRIAMINOGUANIDINIUM) BIS(5-AMINOTETRAZOLATE) MONO 12280@<TRIPOS>MOLECULE 12281DIXJEZ 12282 22 23 1 0 0 12283SMALL 12284USER_CHARGES 12285@<TRIPOS>ATOM 12286 1 N1 -8.4696 -2.7097 13.1281 N.2 1 DIXJ -0.6200 12287 2 C2 -7.8443 -3.3838 12.1467 C.2 1 DIXJ 0.5210 12288 3 N3 -7.5228 -4.6732 12.1813 N.2 1 DIXJ -0.1260 12289 4 C4 -7.8662 -5.3257 13.3132 C.2 1 DIXJ 0.1564 12290 5 C5 -8.5148 -4.7288 14.3823 C.2 1 DIXJ 0.2272 12291 6 C6 -8.8446 -3.3444 14.2896 C.2 1 DIXJ 0.4100 12292 7 N6 -9.5360 -2.6135 15.2511 N.3 1 DIXJ -0.8382 12293 8 N7 -8.7083 -5.6750 15.3680 N.2 1 DIXJ -0.5653 12294 9 C8 -8.2038 -6.7977 14.9086 C.2 1 DIXJ 0.0365 12295 10 N9 -7.6769 -6.6363 13.6553 N.3 1 DIXJ 0.0332 12296 11 C10 -9.4313 -1.1609 15.1630 C.3 1 DIXJ 0.3691 12297 12 C11 -9.6722 -3.1781 16.5904 C.3 1 DIXJ 0.3691 12298 13 H2 -7.5823 -2.8270 11.2518 H 1 DIXJ 0.1500 12299 14 H3 -7.0519 -5.1191 11.3998 H 1 DIXJ 0.4570 12300 15 H8 -8.1919 -7.7476 15.4322 H 1 DIXJ 0.1500 12301 16 H9 -7.2393 -7.3720 13.1158 H 1 DIXJ 0.2700 12302 17 H101 -8.4042 -0.8304 15.3543 H 1 DIXJ 0.0000 12303 18 H102 -10.0832 -0.6790 15.9001 H 1 DIXJ 0.0000 12304 19 H103 -9.7510 -0.7926 14.1817 H 1 DIXJ 0.0000 12305 20 H111 -8.6932 -3.3730 17.0417 H 1 DIXJ 0.0000 12306 21 H112 -10.2645 -4.0986 16.5726 H 1 DIXJ 0.0000 12307 22 H113 -10.2081 -2.4869 17.2510 H 1 DIXJ 0.0000 12308@<TRIPOS>BOND 12309 1 1 6 2 12310 2 1 2 am 12311 3 2 13 1 12312 4 2 3 2 12313 5 3 14 1 12314 6 3 4 1 12315 7 4 10 1 12316 8 4 5 2 12317 9 5 8 1 12318 10 5 6 1 12319 11 6 7 am 12320 12 7 12 1 12321 13 7 11 1 12322 14 8 9 2 12323 15 9 15 1 12324 16 9 10 am 12325 17 10 16 1 12326 18 11 19 1 12327 19 11 18 1 12328 20 11 17 1 12329 21 12 22 1 12330 22 12 21 1 12331 23 12 20 1 12332@<TRIPOS>SUBSTRUCTURE 12333 1 DIXJ 1 12334@<TRIPOS>COMMENT 12335COMMENT N-6-,N-6--DIMETHYL-ADENINIUM PICRATE 12336@<TRIPOS>MOLECULE 12337DIYDIY 12338 21 21 1 0 0 12339SMALL 12340USER_CHARGES 12341@<TRIPOS>ATOM 12342 1 C1 1.9199 3.5166 -0.3953 C.2 1 UNCH 0.0825 12343 2 C2 2.6062 4.7423 -0.3797 C.2 1 UNCH 0.0862 12344 3 C3 2.5031 5.6332 -1.4570 C.2 1 UNCH -0.1500 12345 4 C4 1.7145 5.3077 -2.5578 C.2 1 UNCH -0.1500 12346 5 C5 1.0305 4.0951 -2.5825 C.2 1 UNCH -0.1500 12347 6 C6 1.1312 3.2033 -1.5086 C.2 1 UNCH -0.1500 12348 7 O7 2.0762 2.7068 0.6970 O.3 1 UNCH -0.3625 12349 8 C8 1.3911 1.4587 0.7058 C.3 1 UNCH 0.3410 12350 9 C9 1.6935 0.7172 1.9942 C.2 1 UNCH 0.6590 12351 10 O10 2.4035 1.0777 2.9179 O.2 1 UNCH -0.5700 12352 11 O11 1.0643 -0.4776 2.0509 O.3 1 UNCH -0.6500 12353 12 C21 3.4531 5.1201 0.7743 C.2 1 UNCH 0.4238 12354 13 O21 4.0609 6.1852 0.8087 O.2 1 UNCH -0.5700 12355 14 H3 3.0378 6.5812 -1.4378 H 1 UNCH 0.1500 12356 15 H4 1.6349 5.9992 -3.3932 H 1 UNCH 0.1500 12357 16 H5 0.4144 3.8406 -3.4423 H 1 UNCH 0.1500 12358 17 H6 0.5774 2.2725 -1.5796 H 1 UNCH 0.1500 12359 18 H81 0.3086 1.6236 0.6660 H 1 UNCH 0.0000 12360 19 H82 1.7381 0.8334 -0.1243 H 1 UNCH 0.0000 12361 20 H21 3.5204 4.4053 1.6107 H 1 UNCH 0.0600 12362 21 H11 1.3405 -0.8453 2.9181 H 1 UNCH 0.5000 12363@<TRIPOS>BOND 12364 1 1 2 1 12365 2 1 6 2 12366 3 1 7 1 12367 4 2 3 2 12368 5 2 12 1 12369 6 3 4 1 12370 7 3 14 1 12371 8 4 5 2 12372 9 4 15 1 12373 10 5 6 1 12374 11 5 16 1 12375 12 6 17 1 12376 13 7 8 1 12377 14 8 9 1 12378 15 8 18 1 12379 16 8 19 1 12380 17 9 10 2 12381 18 9 11 1 12382 19 11 21 1 12383 20 12 13 2 12384 21 12 20 1 12385@<TRIPOS>SUBSTRUCTURE 12386 1 UNCH 1 12387@<TRIPOS>COMMENT 12388COMMENT 2-FORMYL-PHENOXYACETIC ACID 12389@<TRIPOS>MOLECULE 12390DIYPOQ 12391 34 35 1 0 0 12392SMALL 12393USER_CHARGES 12394@<TRIPOS>ATOM 12395 1 N1 -7.8446 -7.1635 15.1968 N.3 1 DIYP -0.8197 12396 2 C2 -7.6541 -7.9466 14.1063 C.2 1 DIYP 1.2000 12397 3 N3 -7.7968 -7.4088 12.8969 N.2 1 DIYP -0.8597 12398 4 C4 -8.1280 -6.0638 12.6920 C.2 1 DIYP 0.8986 12399 5 N5 -8.7077 -3.8898 13.8018 N.3 1 DIYP -0.7590 12400 6 C6 -8.3448 -3.0182 15.0321 C.3 1 DIYP 0.5030 12401 7 C7 -8.7873 -3.7643 16.3309 C.3 1 DIYP 0.3691 12402 8 N8 -8.3125 -5.1580 16.3192 N.3 1 DIYP -0.8691 12403 9 C9 -8.3241 -5.2742 13.9313 C.2 1 DIYP 0.3704 12404 10 C10 -8.1806 -5.8400 15.1439 C.2 1 DIYP 0.4030 12405 11 N11 -7.3273 -9.2339 14.2439 N.3 1 DIYP -0.9667 12406 12 O12 -8.2405 -5.5745 11.5832 O.2 1 DIYP -0.5700 12407 13 C13 -9.0864 -1.6758 14.8097 C.3 1 DIYP 0.2800 12408 14 O14 -10.4170 -2.0126 14.3773 O.3 1 DIYP -0.6800 12409 15 C15 -9.0723 -0.7596 16.0466 C.3 1 DIYP 0.2800 12410 16 O16 -7.7559 -0.7849 16.5850 O.3 1 DIYP -0.6800 12411 17 C17 -9.4634 0.6731 15.7035 C.3 1 DIYP 0.0000 12412 18 H1 -7.6954 -7.6096 16.0985 H 1 DIYP 0.4500 12413 19 H3 -7.6574 -7.9708 12.0653 H 1 DIYP 0.4500 12414 20 H51 -9.7349 -3.7776 13.6913 H 1 DIYP 0.4500 12415 21 H52 -8.3174 -3.4680 12.9427 H 1 DIYP 0.4500 12416 22 H6 -7.2556 -2.8919 15.0081 H 1 DIYP 0.0000 12417 23 H71 -9.8803 -3.7721 16.4157 H 1 DIYP 0.0000 12418 24 H72 -8.3851 -3.2676 17.2188 H 1 DIYP 0.0000 12419 25 H8 -8.5148 -5.6907 17.1651 H 1 DIYP 0.4000 12420 26 H111 -7.1770 -9.8434 13.4446 H 1 DIYP 0.4500 12421 27 H112 -7.2091 -9.6762 15.1504 H 1 DIYP 0.4500 12422 28 H13 -8.5988 -1.1665 13.9684 H 1 DIYP 0.0000 12423 29 H14 -10.9190 -1.1781 14.2531 H 1 DIYP 0.4000 12424 30 H15 -9.7655 -1.1372 16.8067 H 1 DIYP 0.0000 12425 31 H16 -7.6797 -0.0662 17.2470 H 1 DIYP 0.4000 12426 32 H171 -8.7655 1.1062 14.9785 H 1 DIYP 0.0000 12427 33 H172 -10.4762 0.7299 15.2951 H 1 DIYP 0.0000 12428 34 H173 -9.4176 1.3053 16.5969 H 1 DIYP 0.0000 12429@<TRIPOS>BOND 12430 1 1 18 1 12431 2 1 10 1 12432 3 1 2 am 12433 4 2 11 am 12434 5 2 3 2 12435 6 3 19 1 12436 7 3 4 am 12437 8 4 12 2 12438 9 4 9 1 12439 10 5 21 1 12440 11 5 20 1 12441 12 5 9 1 12442 13 5 6 1 12443 14 6 22 1 12444 15 6 13 1 12445 16 6 7 1 12446 17 7 24 1 12447 18 7 23 1 12448 19 7 8 1 12449 20 8 25 1 12450 21 8 10 1 12451 22 9 10 2 12452 23 11 27 1 12453 24 11 26 1 12454 25 13 28 1 12455 26 13 15 1 12456 27 13 14 1 12457 28 14 29 1 12458 29 15 30 1 12459 30 15 17 1 12460 31 15 16 1 12461 32 16 31 1 12462 33 17 34 1 12463 34 17 33 1 12464 35 17 32 1 12465@<TRIPOS>SUBSTRUCTURE 12466 1 DIYP 1 12467@<TRIPOS>COMMENT 12468COMMENT (6R,1'R,2'S)-6-(1',2'-DIHYDROXYPROPYL)-5,6,7,8-TETRAHYDROPT 12469@<TRIPOS>MOLECULE 12470DIYPUW 12471 16 17 1 0 0 12472SMALL 12473USER_CHARGES 12474@<TRIPOS>ATOM 12475 1 O1 -8.8839 -2.7465 14.3552 O.2 1 UNCH -0.5700 12476 2 C1 -8.8840 -3.9764 14.3550 C.2 1 UNCH 0.6900 12477 3 N1 -9.8939 -4.7752 14.9126 N.3 1 UNCH -0.3580 12478 4 C2 -10.5498 -4.3680 16.1224 C.3 1 UNCH -0.0510 12479 5 C3 -11.2672 -4.3678 14.8235 C.3 1 UNCH -0.0510 12480 6 H21 -10.7095 -5.1805 16.8164 H 1 UNCH 0.1000 12481 7 H22 -10.2156 -3.4276 16.5405 H 1 UNCH 0.1000 12482 8 H31 -11.9396 -5.1801 14.5889 H 1 UNCH 0.1000 12483 9 H32 -11.4428 -3.4272 14.3182 H 1 UNCH 0.1000 12484 10 N1B -7.8742 -4.7751 13.7972 N.3 1 UNCH -0.3580 12485 11 C2B -7.2182 -4.3677 12.5875 C.3 1 UNCH -0.0510 12486 12 C3B -6.5009 -4.3679 13.8864 C.3 1 UNCH -0.0510 12487 13 H21B -7.0587 -5.1800 11.8933 H 1 UNCH 0.1000 12488 14 H22B -7.5524 -3.4271 12.1697 H 1 UNCH 0.1000 12489 15 H31B -5.8285 -5.1804 14.1208 H 1 UNCH 0.1000 12490 16 H32B -6.3251 -3.4275 14.3919 H 1 UNCH 0.1000 12491@<TRIPOS>BOND 12492 1 1 2 2 12493 2 2 3 am 12494 3 2 10 am 12495 4 3 4 1 12496 5 3 5 1 12497 6 4 5 1 12498 7 4 6 1 12499 8 4 7 1 12500 9 5 8 1 12501 10 5 9 1 12502 11 10 11 1 12503 12 10 12 1 12504 13 11 12 1 12505 14 11 13 1 12506 15 11 14 1 12507 16 12 15 1 12508 17 12 16 1 12509@<TRIPOS>SUBSTRUCTURE 12510 1 UNCH 1 12511@<TRIPOS>COMMENT 12512COMMENT 1,1-CARBONYL-BIS(AZIRIDINE) (AT -105 DEG.C) 12513@<TRIPOS>MOLECULE 12514DIZPUX 12515 28 29 1 0 0 12516SMALL 12517USER_CHARGES 12518@<TRIPOS>ATOM 12519 1 O1 -6.9947 -5.1897 11.8484 O.2 1 CHGB -0.5700 12520 2 N1 -9.2277 -2.4442 13.0688 N.3 1 CHGB -0.9060 12521 3 C1 -9.2052 -3.9309 12.8563 C.3 1 CHGB 0.6412 12522 4 C2 -10.6571 -4.3502 13.1311 C.3 1 CHGB 0.0000 12523 5 C3 -11.3323 -3.1686 13.8260 C.3 1 CHGB 0.0000 12524 6 C4 -10.2249 -2.1761 14.1430 C.3 1 CHGB 0.5030 12525 7 C5 -9.5700 -2.3317 15.5175 C.3 1 CHGB 0.0000 12526 8 C6 -9.1903 -3.7469 15.9677 C.3 1 CHGB 0.1382 12527 9 C7 -8.2035 -4.4993 15.1162 C.2 1 CHGB -0.2882 12528 10 C8 -8.2042 -4.5953 13.7714 C.2 1 CHGB -0.1238 12529 11 C9 -7.1479 -5.3864 13.0530 C.2 1 CHGB 0.4946 12530 12 C10 -6.2856 -6.3678 13.8043 C.3 1 CHGB 0.0610 12531 13 H11 -9.5162 -1.9905 12.1914 H 1 CHGB 0.4500 12532 14 H12 -8.2868 -2.0853 13.2794 H 1 CHGB 0.4500 12533 15 H1 -8.9805 -4.0708 11.7953 H 1 CHGB 0.0000 12534 16 H21 -10.7276 -5.2623 13.7345 H 1 CHGB 0.0000 12535 17 H22 -11.1745 -4.5649 12.1880 H 1 CHGB 0.0000 12536 18 H31 -11.8999 -3.4740 14.7106 H 1 CHGB 0.0000 12537 19 H32 -12.0484 -2.7102 13.1324 H 1 CHGB 0.0000 12538 20 H4 -10.5617 -1.1419 14.0132 H 1 CHGB 0.0000 12539 21 H51 -10.2673 -1.9309 16.2651 H 1 CHGB 0.0000 12540 22 H52 -8.6794 -1.6910 15.5663 H 1 CHGB 0.0000 12541 23 H61 -10.0859 -4.3643 16.1036 H 1 CHGB 0.0000 12542 24 H62 -8.7490 -3.6539 16.9693 H 1 CHGB 0.0000 12543 25 H7 -7.4444 -5.0205 15.7012 H 1 CHGB 0.1500 12544 26 H101 -5.7723 -7.0157 13.0872 H 1 CHGB 0.0000 12545 27 H102 -5.5373 -5.8325 14.3939 H 1 CHGB 0.0000 12546 28 H103 -6.9004 -7.0059 14.4445 H 1 CHGB 0.0000 12547@<TRIPOS>BOND 12548 1 1 11 2 12549 2 2 3 1 12550 3 2 6 1 12551 4 2 13 1 12552 5 2 14 1 12553 6 3 4 1 12554 7 3 10 1 12555 8 3 15 1 12556 9 4 5 1 12557 10 4 16 1 12558 11 4 17 1 12559 12 5 6 1 12560 13 5 18 1 12561 14 5 19 1 12562 15 6 7 1 12563 16 6 20 1 12564 17 7 8 1 12565 18 7 21 1 12566 19 7 22 1 12567 20 8 9 1 12568 21 8 23 1 12569 22 8 24 1 12570 23 9 10 2 12571 24 9 25 1 12572 25 10 11 1 12573 26 11 12 1 12574 27 12 26 1 12575 28 12 27 1 12576 29 12 28 1 12577@<TRIPOS>SUBSTRUCTURE 12578 1 CHGB 1 12579@<TRIPOS>COMMENT 12580COMMENT (1R)-2-ACETYL-9-AZABICYCLO(4.2.1)NON-2-ENE HYDROCHLORIDE (C 12581@<TRIPOS>MOLECULE 12582DMEOXA01 12583 14 13 1 0 0 12584SMALL 12585USER_CHARGES 12586@<TRIPOS>ATOM 12587 1 C1 -8.5013 -3.6302 14.6547 C.2 1 UNCH 0.7200 12588 2 C2 -7.8533 -2.6225 16.6555 C.3 1 UNCH 0.2800 12589 3 O1 -7.9610 -2.7678 13.9836 O.2 1 UNCH -0.5700 12590 4 O2 -8.5340 -3.6947 16.0057 O.3 1 UNCH -0.4300 12591 5 H1 -7.9401 -2.7702 17.7355 H 1 UNCH 0.0000 12592 6 H2 -8.3146 -1.6635 16.3992 H 1 UNCH 0.0000 12593 7 H3 -6.7914 -2.6249 16.3901 H 1 UNCH 0.0000 12594 8 C1B -9.2667 -4.8372 14.0553 C.2 1 UNCH 0.7200 12595 9 O1B -9.8070 -5.6996 14.7264 O.2 1 UNCH -0.5700 12596 10 O2B -9.2340 -4.7727 12.7043 O.3 1 UNCH -0.4300 12597 11 C2B -9.9147 -5.8449 12.0545 C.3 1 UNCH 0.2800 12598 12 H1B -9.8279 -5.6972 10.9745 H 1 UNCH 0.0000 12599 13 H2B -9.4534 -6.8039 12.3108 H 1 UNCH 0.0000 12600 14 H3B -10.9766 -5.8425 12.3199 H 1 UNCH 0.0000 12601@<TRIPOS>BOND 12602 1 1 3 2 12603 2 1 4 1 12604 3 1 8 1 12605 4 2 4 1 12606 5 2 5 1 12607 6 2 6 1 12608 7 2 7 1 12609 8 8 9 2 12610 9 8 10 1 12611 10 10 11 1 12612 11 11 12 1 12613 12 11 13 1 12614 13 11 14 1 12615@<TRIPOS>SUBSTRUCTURE 12616 1 UNCH 1 12617@<TRIPOS>COMMENT 12618COMMENT DIMETHYL OXALATE 12619@<TRIPOS>MOLECULE 12620DOCCIH 12621 16 16 1 0 0 12622SMALL 12623USER_CHARGES 12624@<TRIPOS>ATOM 12625 1 S1 -6.9692 -7.2779 16.0763 S.2 1 DOCC -0.7500 12626 2 S2 -5.3594 -4.7161 16.1552 S.3 1 DOCC -0.7500 12627 3 C1 -6.7294 -5.6306 15.7499 C.2 1 DOCC 0.6790 12628 4 C2 -7.8362 -4.9130 15.0334 C.2 1 DOCC -0.1790 12629 5 C3 -8.8700 -4.2854 15.7494 C.2 1 DOCC -0.1500 12630 6 C4 -7.8649 -4.8518 13.6295 C.2 1 DOCC -0.1500 12631 7 H1 -8.8683 -4.3199 16.8356 H 1 DOCC 0.1500 12632 8 H2 -7.0758 -5.3300 13.0553 H 1 DOCC 0.1500 12633 9 C4B -9.9032 -3.6156 15.0805 C.2 1 DOCC -0.1500 12634 10 C3B -8.8980 -4.1820 12.9607 C.2 1 DOCC -0.1500 12635 11 C2B -9.9319 -3.5544 13.6767 C.2 1 DOCC -0.1790 12636 12 H2B -10.6923 -3.1374 15.6548 H 1 DOCC 0.1500 12637 13 H1B -8.8998 -4.1475 11.8745 H 1 DOCC 0.1500 12638 14 C1B -11.0387 -2.8368 12.9601 C.2 1 DOCC 0.6790 12639 15 S1B -10.7989 -1.1895 12.6337 S.2 1 DOCC -0.7500 12640 16 S2B -12.4087 -3.7513 12.5549 S.3 1 DOCC -0.7500 12641@<TRIPOS>BOND 12642 1 1 3 2 12643 2 2 3 1 12644 3 3 4 1 12645 4 4 6 1 12646 5 4 5 2 12647 6 5 9 1 12648 7 5 7 1 12649 8 6 10 2 12650 9 6 8 1 12651 10 9 12 1 12652 11 9 11 2 12653 12 10 13 1 12654 13 10 11 1 12655 14 11 14 1 12656 15 14 16 1 12657 16 14 15 2 12658@<TRIPOS>SUBSTRUCTURE 12659 1 DOCC 1 12660@<TRIPOS>COMMENT 12661COMMENT DIPOTASSIUM TETRATHIOTEREPHTHALATE DIHYDRATE (AT -130 DEG.C 12662@<TRIPOS>MOLECULE 12663DOCFIK 12664 21 22 1 0 0 12665SMALL 12666USER_CHARGES 12667@<TRIPOS>ATOM 12668 1 S10 -9.3311 -5.0839 13.0024 S.3 1 UNCH 0.1400 12669 2 N1 -10.3006 -4.2835 14.0865 N.2 1 UNCH -0.5200 12670 3 C1 -11.5157 -3.9450 13.7722 C.2 1 UNCH 0.7440 12671 4 CL1 -12.2533 -4.2739 12.2365 CL 1 UNCH -0.2090 12672 5 S1 -11.7727 -2.8398 16.3069 S.3 1 UNCH 0.1807 12673 6 N2 -13.2103 -2.1131 16.7562 N.2 1 UNCH -0.5095 12674 7 C3 -14.0256 -2.2200 15.7046 C.2 1 UNCH 0.5350 12675 8 N4 -13.5873 -2.8488 14.5428 N.2 1 UNCH -0.5653 12676 9 C5 -12.3420 -3.2457 14.7389 C.2 1 UNCH 0.2931 12677 10 C6 -15.3564 -1.6825 15.7801 C.1 1 UNCH 0.5381 12678 11 N7 -16.4348 -1.2505 15.8325 N.1 1 UNCH -0.5571 12679 12 N1_ -7.9957 -5.2043 13.9811 N.2 1 UNCH -0.5200 12680 13 C1_ -6.9107 -5.7847 13.5617 C.2 1 UNCH 0.7440 12681 14 CL1_ -6.7256 -6.4823 11.9838 CL 1 UNCH -0.2090 12682 15 S1_ -5.7657 -5.2397 16.0323 S.3 1 UNCH 0.1807 12683 16 N2_ -4.1931 -5.7155 16.3440 N.2 1 UNCH -0.5095 12684 17 C3_ -3.7611 -6.3208 15.2354 C.2 1 UNCH 0.5350 12685 18 N4_ -4.6012 -6.4388 14.1320 N.2 1 UNCH -0.5653 12686 19 C5_ -5.7574 -5.8763 14.4379 C.2 1 UNCH 0.2931 12687 20 C6_ -2.4251 -6.8487 15.1890 C.1 1 UNCH 0.5381 12688 21 N7_ -1.3456 -7.2787 15.1428 N.1 1 UNCH -0.5571 12689@<TRIPOS>BOND 12690 1 1 2 1 12691 2 1 12 1 12692 3 2 3 2 12693 4 3 4 1 12694 5 3 9 1 12695 6 5 6 1 12696 7 5 9 1 12697 8 6 7 2 12698 9 7 8 am 12699 10 7 10 1 12700 11 8 9 2 12701 12 10 11 3 12702 13 12 13 2 12703 14 13 14 1 12704 15 13 19 1 12705 16 15 16 1 12706 17 15 19 1 12707 18 16 17 2 12708 19 17 18 am 12709 20 17 20 1 12710 21 18 19 2 12711 22 20 21 3 12712@<TRIPOS>SUBSTRUCTURE 12713 1 UNCH 1 12714@<TRIPOS>COMMENT 12715COMMENT 5-(5-(3-CYANO-1,2,4-THIADIAZOL-5-YL)-1,5-DICHLORO-2,4-DIAZA 12716@<TRIPOS>MOLECULE 12717DOCWUN 12718 26 26 1 0 0 12719SMALL 12720USER_CHARGES 12721@<TRIPOS>ATOM 12722 1 O1 -9.3800 -2.9899 15.5356 O.2 1 DOCW -0.5700 12723 2 O2 -5.4872 -2.2628 15.1728 O.3 1 DOCW -0.3370 12724 3 O3 -8.1167 -7.3530 14.6794 O.3 1 DOCW -0.3370 12725 4 N1 -8.8464 -4.7463 14.1000 N.3 1 DOCW -0.2290 12726 5 N2 -6.2632 -3.2309 14.5236 N.2 1 DOCW -0.5130 12727 6 N3 -7.2538 -6.3260 15.0741 N.2 1 DOCW -0.5130 12728 7 C1 -11.4152 -1.9211 13.9710 C.3 1 DOCW 0.1382 12729 8 C2 -9.5598 -3.6038 14.4832 C.2 1 DOCW 0.6156 12730 9 C3 -10.6786 -3.1621 13.5790 C.2 1 DOCW -0.1238 12731 10 C4 -10.9736 -3.8901 12.4921 C.2 1 DOCW -0.1500 12732 11 C5 -10.2186 -5.0667 12.1688 C.2 1 DOCW -0.1500 12733 12 C6 -9.2015 -5.4448 12.9498 C.2 1 DOCW -0.0410 12734 13 C7 -7.7161 -5.1298 14.8332 C.2 1 DOCW 0.5100 12735 14 C8 -6.8752 -3.9926 15.3852 C.2 1 DOCW 0.3890 12736 15 C9 -6.7738 -3.8960 16.8813 C.3 1 DOCW 0.0610 12737 16 H1 -5.1145 -1.7564 14.4274 H 1 DOCW 0.4000 12738 17 H2 -7.6444 -8.1514 14.9828 H 1 DOCW 0.4000 12739 18 H3 -11.8889 -2.0474 14.9500 H 1 DOCW 0.0000 12740 19 H4 -12.2025 -1.6715 13.2517 H 1 DOCW 0.0000 12741 20 H5 -10.7303 -1.0683 14.0210 H 1 DOCW 0.0000 12742 21 H6 -11.7786 -3.6052 11.8213 H 1 DOCW 0.1500 12743 22 H7 -10.4675 -5.6171 11.2671 H 1 DOCW 0.1500 12744 23 H8 -8.5915 -6.2990 12.6741 H 1 DOCW 0.1500 12745 24 H9 -5.7940 -4.2619 17.1997 H 1 DOCW 0.0000 12746 25 H10 -7.5512 -4.4985 17.3591 H 1 DOCW 0.0000 12747 26 H11 -6.8966 -2.8583 17.2028 H 1 DOCW 0.0000 12748@<TRIPOS>BOND 12749 1 1 8 2 12750 2 2 16 1 12751 3 2 5 1 12752 4 3 17 1 12753 5 3 6 1 12754 6 4 13 am 12755 7 4 12 1 12756 8 4 8 am 12757 9 5 14 2 12758 10 6 13 2 12759 11 7 20 1 12760 12 7 19 1 12761 13 7 18 1 12762 14 7 9 1 12763 15 8 9 1 12764 16 9 10 2 12765 17 10 21 1 12766 18 10 11 1 12767 19 11 22 1 12768 20 11 12 2 12769 21 12 23 1 12770 22 13 14 1 12771 23 14 15 1 12772 24 15 26 1 12773 25 15 25 1 12774 26 15 24 1 12775@<TRIPOS>SUBSTRUCTURE 12776 1 DOCW 1 12777@<TRIPOS>COMMENT 12778COMMENT 1-(1,2-BIS(HYDROXYIMINO)PROPYL)-3-METHYL-2-PYRIDONE 2-AMINO 12779@<TRIPOS>MOLECULE 12780DODNOZ 12781 31 30 1 0 0 12782SMALL 12783USER_CHARGES 12784@<TRIPOS>ATOM 12785 1 N1 -8.7859 -4.1945 14.8973 N.3 1 UNCH -0.4140 12786 2 S1 -7.6960 -4.5719 13.7013 S.1 1 UNCH 1.3328 12787 3 O1 -6.8172 -3.4355 13.4959 O.2 1 UNCH -0.6500 12788 4 O2 -7.1269 -5.8746 13.9801 O.2 1 UNCH -0.6500 12789 5 C1 -8.6272 -4.6953 12.1703 C.3 1 UNCH 0.1052 12790 6 C2 -9.5981 -3.5533 11.9578 C.3 1 UNCH 0.0000 12791 7 S2 -8.1989 -3.2999 16.1802 S.1 1 UNCH 1.3328 12792 8 O3 -9.1659 -3.2709 17.2600 O.2 1 UNCH -0.6500 12793 9 O4 -6.8555 -3.7422 16.4917 O.2 1 UNCH -0.6500 12794 10 C3 -8.1165 -1.6198 15.5591 C.3 1 UNCH 0.1052 12795 11 C4 -9.4590 -1.1024 15.0844 C.3 1 UNCH 0.0000 12796 12 S3 -9.9843 -5.2981 15.2404 S.1 1 UNCH 1.3328 12797 13 O5 -11.1286 -4.5787 15.7636 O.2 1 UNCH -0.6500 12798 14 O6 -10.2055 -6.1388 14.0801 O.2 1 UNCH -0.6500 12799 15 C7 -9.2914 -6.3456 16.5319 C.3 1 UNCH 0.1052 12800 16 C8 -10.2390 -7.4807 16.8754 C.3 1 UNCH 0.0000 12801 17 H11 -9.1198 -5.6656 12.1095 H 1 UNCH 0.0000 12802 18 H12 -7.8757 -4.6828 11.3718 H 1 UNCH 0.0000 12803 19 H21 -10.0652 -3.6346 10.9714 H 1 UNCH 0.0000 12804 20 H22 -10.3962 -3.5581 12.7049 H 1 UNCH 0.0000 12805 21 H23 -9.0888 -2.5861 12.0120 H 1 UNCH 0.0000 12806 22 H31 -7.3633 -1.5490 14.7757 H 1 UNCH 0.0000 12807 23 H32 -7.7646 -1.0092 16.3983 H 1 UNCH 0.0000 12808 24 H41 -9.8462 -1.6949 14.2525 H 1 UNCH 0.0000 12809 25 H42 -9.3668 -0.0654 14.7475 H 1 UNCH 0.0000 12810 26 H43 -10.2017 -1.1319 15.8878 H 1 UNCH 0.0000 12811 27 H71 -9.1104 -5.7454 17.4239 H 1 UNCH 0.0000 12812 28 H72 -8.3448 -6.7493 16.1653 H 1 UNCH 0.0000 12813 29 H81 -11.2028 -7.0964 17.2243 H 1 UNCH 0.0000 12814 30 H82 -9.8126 -8.1051 17.6665 H 1 UNCH 0.0000 12815 31 H83 -10.4273 -8.1166 16.0047 H 1 UNCH 0.0000 12816@<TRIPOS>BOND 12817 1 1 2 1 12818 2 1 7 1 12819 3 1 12 1 12820 4 2 3 2 12821 5 2 4 2 12822 6 2 5 1 12823 7 5 6 1 12824 8 5 17 1 12825 9 5 18 1 12826 10 6 19 1 12827 11 6 20 1 12828 12 6 21 1 12829 13 7 8 2 12830 14 7 9 2 12831 15 7 10 1 12832 16 10 11 1 12833 17 10 22 1 12834 18 10 23 1 12835 19 11 24 1 12836 20 11 25 1 12837 21 11 26 1 12838 22 12 13 2 12839 23 12 14 2 12840 24 12 15 1 12841 25 15 16 1 12842 26 15 27 1 12843 27 15 28 1 12844 28 16 29 1 12845 29 16 30 1 12846 30 16 31 1 12847@<TRIPOS>SUBSTRUCTURE 12848 1 UNCH 1 12849@<TRIPOS>COMMENT 12850COMMENT TRIS(ETHYLSULFONYL)-AMINE 12851@<TRIPOS>MOLECULE 12852DODNUF 12853 22 21 1 0 0 12854SMALL 12855USER_CHARGES 12856@<TRIPOS>ATOM 12857 1 N1 -8.3253 -3.7397 15.1080 N.3 1 UNCH -0.6960 12858 2 S1 -7.1081 -3.3333 14.0987 S.1 1 UNCH 1.3328 12859 3 O11 -7.6245 -2.4271 13.0974 O.2 1 UNCH -0.6500 12860 4 O12 -6.0207 -2.9160 14.9607 O.2 1 UNCH -0.6500 12861 5 C11 -6.6163 -4.8626 13.3040 C.3 1 UNCH 0.1052 12862 6 C12 -6.3471 -5.9830 14.2874 C.3 1 UNCH 0.0000 12863 7 S2 -9.8298 -4.1751 14.6388 S.1 1 UNCH 1.3328 12864 8 O21 -9.7285 -5.0167 13.4684 O.2 1 UNCH -0.6500 12865 9 O22 -10.4676 -4.6674 15.8427 O.2 1 UNCH -0.6500 12866 10 C21 -10.6059 -2.6210 14.1968 C.3 1 UNCH 0.1052 12867 11 C22 -12.0830 -2.8097 13.9077 C.3 1 UNCH 0.0000 12868 12 H1 -8.1121 -3.8029 16.0956 H 1 UNCH 0.4200 12869 13 H111 -5.7052 -4.6315 12.7417 H 1 UNCH 0.0000 12870 14 H112 -7.3869 -5.1414 12.5822 H 1 UNCH 0.0000 12871 15 H121 -5.5831 -5.6952 15.0164 H 1 UNCH 0.0000 12872 16 H122 -5.9937 -6.8733 13.7580 H 1 UNCH 0.0000 12873 17 H123 -7.2507 -6.2577 14.8397 H 1 UNCH 0.0000 12874 18 H211 -10.1063 -2.2260 13.3106 H 1 UNCH 0.0000 12875 19 H212 -10.4692 -1.9332 15.0363 H 1 UNCH 0.0000 12876 20 H221 -12.5411 -1.8556 13.6300 H 1 UNCH 0.0000 12877 21 H222 -12.6108 -3.1989 14.7842 H 1 UNCH 0.0000 12878 22 H223 -12.2355 -3.5157 13.0850 H 1 UNCH 0.0000 12879@<TRIPOS>BOND 12880 1 1 2 1 12881 2 1 7 1 12882 3 1 12 1 12883 4 2 3 2 12884 5 2 4 2 12885 6 2 5 1 12886 7 5 6 1 12887 8 5 13 1 12888 9 5 14 1 12889 10 6 15 1 12890 11 6 16 1 12891 12 6 17 1 12892 13 7 8 2 12893 14 7 9 2 12894 15 7 10 1 12895 16 10 11 1 12896 17 10 18 1 12897 18 10 19 1 12898 19 11 20 1 12899 20 11 21 1 12900 21 11 22 1 12901@<TRIPOS>SUBSTRUCTURE 12902 1 UNCH 1 12903@<TRIPOS>COMMENT 12904COMMENT BIS(ETHYLSULFONYL)-AMINE 12905@<TRIPOS>MOLECULE 12906DOJPAT 12907 21 23 1 0 0 12908SMALL 12909USER_CHARGES 12910@<TRIPOS>ATOM 12911 1 S1 -10.9056 -4.4764 14.3929 S.1 1 UNCH 1.0896 12912 2 O1 -12.0201 -5.1197 15.0551 O.2 1 UNCH -0.6500 12913 3 O2 -11.0866 -3.6160 13.2415 O.2 1 UNCH -0.6500 12914 4 C1 -9.6809 -5.6996 13.9933 C.3 1 UNCH 0.1052 12915 5 C2 -8.3348 -5.0341 14.2411 C.3 1 UNCH 0.0000 12916 6 C3 -7.8353 -4.0969 13.1189 C.3 1 UNCH 0.1380 12917 7 C4 -6.3488 -3.8222 13.1509 C.2 1 UNCH -0.2880 12918 8 C5 -6.4785 -2.7578 13.9667 C.2 1 UNCH -0.2880 12919 9 C6 -7.9829 -2.8850 14.0478 C.3 1 UNCH 0.1380 12920 10 C7 -8.4849 -3.8019 15.1855 C.3 1 UNCH 0.0000 12921 11 C8 -9.9361 -3.6042 15.5992 C.3 1 UNCH 0.1052 12922 12 H11 -9.8144 -6.0373 12.9633 H 1 UNCH 0.0000 12923 13 H12 -9.8270 -6.5395 14.6792 H 1 UNCH 0.0000 12924 14 H2 -7.5835 -5.7647 14.5669 H 1 UNCH 0.0000 12925 15 H3 -8.3665 -4.0633 12.1659 H 1 UNCH 0.0000 12926 16 H4 -5.5006 -4.3076 12.6764 H 1 UNCH 0.1500 12927 17 H5 -5.7750 -2.0544 14.4034 H 1 UNCH 0.1500 12928 18 H6 -8.6103 -2.0624 13.6995 H 1 UNCH 0.0000 12929 19 H7 -7.8206 -3.8179 16.0590 H 1 UNCH 0.0000 12930 20 H81 -10.1273 -4.0742 16.5687 H 1 UNCH 0.0000 12931 21 H82 -10.2386 -2.5554 15.6320 H 1 UNCH 0.0000 12932@<TRIPOS>BOND 12933 1 1 2 2 12934 2 1 3 2 12935 3 1 4 1 12936 4 1 11 1 12937 5 4 5 1 12938 6 4 12 1 12939 7 4 13 1 12940 8 5 6 1 12941 9 5 10 1 12942 10 5 14 1 12943 11 6 7 1 12944 12 6 9 1 12945 13 6 15 1 12946 14 7 8 2 12947 15 7 16 1 12948 16 8 9 1 12949 17 8 17 1 12950 18 9 10 1 12951 19 9 18 1 12952 20 10 11 1 12953 21 10 19 1 12954 22 11 20 1 12955 23 11 21 1 12956@<TRIPOS>SUBSTRUCTURE 12957 1 UNCH 1 12958@<TRIPOS>COMMENT 12959COMMENT 8-THIATRICYCLO(4.3.0.0-2,5-)NONADEC-3-ENE-8,8-DIOXIDE 12960@<TRIPOS>MOLECULE 12961DONFOB 12962 28 27 1 0 0 12963SMALL 12964USER_CHARGES 12965@<TRIPOS>ATOM 12966 1 S1 -6.0824 -2.2909 13.8721 S.1 1 CHGB 1.5680 12967 2 S2 -11.5200 -6.2731 13.4146 S.1 1 CHGB 1.5680 12968 3 S3 -6.2397 -3.0375 15.8205 S.3 1 CHGB -0.3480 12969 4 S4 -10.9981 -5.3509 15.2394 S.3 1 CHGB -0.3480 12970 5 N1 -7.1111 -5.5299 14.0289 N.3 1 CHGB -0.9590 12971 6 O1 -5.7527 -3.5362 13.1780 O.2 1 CHGB -0.8167 12972 7 O2 -7.4260 -1.7964 13.6306 O.2 1 CHGB -0.8167 12973 8 O3 -5.0150 -1.3136 13.9747 O.3 1 CHGB -0.8167 12974 9 O4 -10.4677 -5.7810 12.5325 O.2 1 CHGB -0.8167 12975 10 O5 -11.4036 -7.6857 13.7559 O.2 1 CHGB -0.8167 12976 11 O6 -12.8617 -5.7755 13.1638 O.3 1 CHGB -0.8167 12977 12 C1 -7.4760 -6.0904 12.6753 C.3 1 CHGB 0.5030 12978 13 C2 -6.3272 -6.4778 14.8559 C.3 1 CHGB 0.5030 12979 14 C3 -8.3011 -4.8190 14.6905 C.3 1 CHGB 0.5030 12980 15 C4 -9.2656 -5.8711 15.2972 C.3 1 CHGB 0.2300 12981 16 C5 -7.8929 -3.7961 15.7986 C.3 1 CHGB 0.2300 12982 17 H1 -6.5492 -6.4126 12.1914 H 1 CHGB 0.0000 12983 18 H2 -8.1408 -6.9454 12.8096 H 1 CHGB 0.0000 12984 19 H3 -7.9334 -5.2971 12.0795 H 1 CHGB 0.0000 12985 20 H4 -6.9050 -7.3951 14.9945 H 1 CHGB 0.0000 12986 21 H5 -5.3939 -6.6966 14.3297 H 1 CHGB 0.0000 12987 22 H6 -6.1062 -6.0209 15.8219 H 1 CHGB 0.0000 12988 23 H7 -8.7754 -4.2556 13.8788 H 1 CHGB 0.0000 12989 24 H8 -9.0154 -6.0744 16.3442 H 1 CHGB 0.0000 12990 25 H9 -9.1795 -6.8376 14.7948 H 1 CHGB 0.0000 12991 26 H10 -8.6331 -2.9872 15.8112 H 1 CHGB 0.0000 12992 27 H11 -7.9726 -4.2713 16.7826 H 1 CHGB 0.0000 12993 28 H12 -6.4569 -4.7612 13.7428 H 1 CHGB 0.4500 12994@<TRIPOS>BOND 12995 1 1 3 1 12996 2 1 6 2 12997 3 1 7 2 12998 4 1 8 1 12999 5 2 4 1 13000 6 2 9 2 13001 7 2 10 2 13002 8 2 11 1 13003 9 3 16 1 13004 10 4 15 1 13005 11 5 12 1 13006 12 5 13 1 13007 13 5 14 1 13008 14 5 28 1 13009 15 12 17 1 13010 16 12 18 1 13011 17 12 19 1 13012 18 13 20 1 13013 19 13 21 1 13014 20 13 22 1 13015 21 14 15 1 13016 22 14 16 1 13017 23 14 23 1 13018 24 15 24 1 13019 25 15 25 1 13020 26 16 26 1 13021 27 16 27 1 13022@<TRIPOS>SUBSTRUCTURE 13023 1 CHGB 1 13024@<TRIPOS>COMMENT 13025COMMENT SODIUM N,N-DIMETHYLAMMONIUM-2-PROPANE-1,3-DITHIOSULFONATE M 13026@<TRIPOS>MOLECULE 13027DOSNOO 13028 15 15 1 0 0 13029SMALL 13030USER_CHARGES 13031@<TRIPOS>ATOM 13032 1 N1 -8.5380 -3.5722 14.6926 N.3 1 DOPD -0.6813 13033 2 S2 -9.4863 -4.0361 15.9910 S.1 1 DOPD 1.3390 13034 3 C3 -8.2312 -5.2937 15.9854 C.3 1 DOPD 0.0990 13035 4 H31 -8.6086 -6.3012 16.1733 H 1 DOPD 0.0000 13036 5 H32 -7.4043 -5.0637 16.6636 H 1 DOPD 0.0000 13037 6 C4 -7.9839 -4.9389 14.5071 C.3 1 DOPD 0.3070 13038 7 H41 -8.5623 -5.5441 13.7985 H 1 DOPD 0.0000 13039 8 H42 -6.9324 -4.9455 14.2066 H 1 DOPD 0.0000 13040 9 C5 -9.0196 -2.8489 13.6067 C.2 1 DOPD 0.8663 13041 10 O6 -10.0824 -2.2501 13.5867 O.2 1 DOPD -0.5700 13042 11 N7 -8.1637 -2.7861 12.5545 N.3 1 DOPD -0.8000 13043 12 H71 -7.1834 -2.9339 12.7341 H 1 DOPD 0.3700 13044 13 H72 -8.4114 -2.0958 11.8579 H 1 DOPD 0.3700 13045 14 O8 -10.7484 -4.5942 15.5690 O.2 1 DOPD -0.6500 13046 15 O9 -9.3098 -3.1340 17.1031 O.2 1 DOPD -0.6500 13047@<TRIPOS>BOND 13048 1 1 2 1 13049 2 1 6 1 13050 3 1 9 am 13051 4 2 3 1 13052 5 2 14 2 13053 6 2 15 2 13054 7 3 4 1 13055 8 3 5 1 13056 9 3 6 1 13057 10 6 7 1 13058 11 6 8 1 13059 12 9 10 2 13060 13 9 11 am 13061 14 11 12 1 13062 15 11 13 1 13063@<TRIPOS>SUBSTRUCTURE 13064 1 DOPD 1 13065@<TRIPOS>COMMENT 13066COMMENT 2-CARBAMOYL-1,2-THIAZETIDINE-1,1-DIOXIDE 13067@<TRIPOS>MOLECULE 13068DOTNIJ 13069 18 18 1 0 0 13070SMALL 13071USER_CHARGES 13072@<TRIPOS>ATOM 13073 1 S1 -9.4404 -6.9646 12.4226 S.2 1 UNCH -0.3800 13074 2 N1 -8.8865 -4.2357 12.6311 N.3 1 UNCH -0.2370 13075 3 C1 -9.0185 -5.4276 11.9066 C.2 1 UNCH 0.3800 13076 4 C2 -8.8854 -4.2349 14.0658 C.2 1 UNCH 0.1170 13077 5 C3 -7.9930 -5.0472 14.7805 C.2 1 UNCH -0.1500 13078 6 C4 -7.9924 -5.0454 16.1778 C.2 1 UNCH -0.1500 13079 7 C5 -8.8832 -4.2333 16.8755 C.2 1 UNCH -0.1500 13080 8 H1 -8.8413 -5.2705 10.8282 H 1 UNCH 0.0600 13081 9 H3 -7.2710 -5.6733 14.2624 H 1 UNCH 0.1500 13082 10 H4 -7.2934 -5.6769 16.7204 H 1 UNCH 0.1500 13083 11 H5 -8.8823 -4.2327 17.9626 H 1 UNCH 0.1500 13084 12 C1C -8.7557 -3.0445 11.9050 C.2 1 UNCH 0.3800 13085 13 C3C -9.7767 -3.4218 14.7810 C.2 1 UNCH -0.1500 13086 14 C4C -9.7751 -3.4219 16.1783 C.2 1 UNCH -0.1500 13087 15 S1C -8.3330 -1.5070 12.4187 S.2 1 UNCH -0.3800 13088 16 H1C -8.9346 -3.2029 10.8271 H 1 UNCH 0.0600 13089 17 H3C -10.4995 -2.7961 14.2633 H 1 UNCH 0.1500 13090 18 H4C -10.4733 -2.7898 16.7213 H 1 UNCH 0.1500 13091@<TRIPOS>BOND 13092 1 1 3 2 13093 2 2 3 1 13094 3 2 4 1 13095 4 2 12 1 13096 5 3 8 1 13097 6 4 5 2 13098 7 4 13 1 13099 8 5 6 1 13100 9 5 9 1 13101 10 6 7 2 13102 11 6 10 1 13103 12 7 11 1 13104 13 7 14 1 13105 14 12 15 2 13106 15 12 16 1 13107 16 13 14 2 13108 17 13 17 1 13109 18 14 18 1 13110@<TRIPOS>SUBSTRUCTURE 13111 1 UNCH 1 13112@<TRIPOS>COMMENT 13113COMMENT N,N-DITHIOFORMYLANILINE (AT -130 DEG.C) 13114@<TRIPOS>MOLECULE 13115DOTVEN 13116 15 15 1 0 0 13117SMALL 13118USER_CHARGES 13119@<TRIPOS>ATOM 13120 1 S1 -9.5760 -5.8117 14.3715 S.1 1 DOTV 1.6260 13121 2 N2 -8.2023 -5.4386 13.5408 N.3 1 DOTV -0.7943 13122 3 C3 -7.9735 -4.1475 13.0840 C.2 1 DOTV 0.7453 13123 4 C4 -8.9809 -3.1077 13.4826 C.3 1 DOTV 0.1220 13124 5 C5 -9.5936 -3.3512 14.8453 C.2 1 DOTV 0.4390 13125 6 N6 -9.8845 -4.5283 15.3015 N.2 1 DOTV -0.6380 13126 7 O11 -10.6181 -5.9248 13.3758 O.2 1 DOTV -0.6500 13127 8 O12 -9.2301 -6.9378 15.2078 O.2 1 DOTV -0.6500 13128 9 O7 -7.0216 -3.9083 12.3543 O.2 1 DOTV -0.5700 13129 10 N8 -9.8845 -2.2593 15.6224 N.3 1 DOTV -0.8500 13130 11 H1 -10.1108 -2.4699 16.5909 H 1 DOTV 0.4000 13131 12 H3 -8.4907 -2.1284 13.4722 H 1 DOTV 0.0000 13132 13 H4 -7.6329 -6.2128 13.2200 H 1 DOTV 0.4200 13133 14 H5 -9.3722 -1.3943 15.4903 H 1 DOTV 0.4000 13134 15 H2 -9.7849 -3.0977 12.7389 H 1 DOTV 0.0000 13135@<TRIPOS>BOND 13136 1 1 8 2 13137 2 1 7 2 13138 3 1 6 1 13139 4 1 2 1 13140 5 2 13 1 13141 6 2 3 am 13142 7 3 9 2 13143 8 3 4 1 13144 9 4 15 1 13145 10 4 12 1 13146 11 4 5 1 13147 12 5 10 am 13148 13 5 6 2 13149 14 10 14 1 13150 15 10 11 1 13151@<TRIPOS>SUBSTRUCTURE 13152 1 DOTV 1 13153@<TRIPOS>COMMENT 13154COMMENT 5-AMINO-2H,4H-1,2,6-THIADIAZIN-3-ONE-1,1-DIOXIDE 13155@<TRIPOS>MOLECULE 13156DOTWOY 13157 29 30 1 0 0 13158SMALL 13159USER_CHARGES 13160@<TRIPOS>ATOM 13161 1 CL1 1.4544 1.5583 9.1804 CL 1 UNCH -0.2273 13162 2 CL2 1.6262 2.7571 11.8467 CL 1 UNCH -0.2273 13163 3 C1 0.4461 4.2033 9.6717 C.3 1 UNCH 0.0320 13164 4 C2 1.3306 3.0459 10.1275 C.3 1 UNCH 0.4546 13165 5 C3 1.9700 4.2643 9.5355 C.3 1 UNCH -0.2000 13166 6 C4 -0.1693 5.0512 10.7303 C.2 1 UNCH 0.7200 13167 7 C1_ -0.3653 4.1156 8.3763 C.2 1 UNCH -0.0320 13168 8 C2_ -1.4060 3.1821 8.2236 C.2 1 UNCH -0.1500 13169 9 C3_ -2.1644 3.1059 7.0479 C.2 1 UNCH -0.1500 13170 10 C4_ -1.9069 3.9760 5.9926 C.2 1 UNCH 0.0825 13171 11 C5_ -0.8926 4.9224 6.1300 C.2 1 UNCH -0.1500 13172 12 C6_ -0.1369 4.9946 7.3045 C.2 1 UNCH -0.1500 13173 13 C7_ -3.5965 3.0467 4.5930 C.3 1 UNCH 0.2800 13174 14 C8_ -4.1689 3.2583 3.2029 C.3 1 UNCH 0.0000 13175 15 O1 0.2078 6.1768 11.0132 O.2 1 UNCH -0.5700 13176 16 O2 -1.2122 4.4697 11.3569 O.3 1 UNCH -0.6500 13177 17 O4_ -2.5660 4.0120 4.7960 O.3 1 UNCH -0.3625 13178 18 H2 -1.5084 5.1429 12.0048 H 1 UNCH 0.5000 13179 19 H31 2.4162 4.1780 8.5515 H 1 UNCH 0.1000 13180 20 H32 2.5139 4.9371 10.1899 H 1 UNCH 0.1000 13181 21 H2_ -1.6373 2.4957 9.0376 H 1 UNCH 0.1500 13182 22 H3_ -2.9478 2.3573 6.9961 H 1 UNCH 0.1500 13183 23 H5_ -0.6889 5.6143 5.3159 H 1 UNCH 0.1500 13184 24 H6_ 0.6374 5.7560 7.3793 H 1 UNCH 0.1500 13185 25 H71 -3.1870 2.0321 4.6606 H 1 UNCH 0.0000 13186 26 H72 -4.3942 3.1814 5.3325 H 1 UNCH 0.0000 13187 27 H81 -4.9672 2.5400 2.9964 H 1 UNCH 0.0000 13188 28 H82 -3.3879 3.1472 2.4434 H 1 UNCH 0.0000 13189 29 H83 -4.5702 4.2721 3.1014 H 1 UNCH 0.0000 13190@<TRIPOS>BOND 13191 1 1 4 1 13192 2 2 4 1 13193 3 3 4 1 13194 4 3 5 1 13195 5 3 6 1 13196 6 3 7 1 13197 7 4 5 1 13198 8 5 19 1 13199 9 5 20 1 13200 10 6 15 2 13201 11 6 16 1 13202 12 7 8 2 13203 13 7 12 1 13204 14 8 9 1 13205 15 8 21 1 13206 16 9 10 2 13207 17 9 22 1 13208 18 10 11 1 13209 19 10 17 1 13210 20 11 12 2 13211 21 11 23 1 13212 22 12 24 1 13213 23 13 14 1 13214 24 13 17 1 13215 25 13 25 1 13216 26 13 26 1 13217 27 14 27 1 13218 28 14 28 1 13219 29 14 29 1 13220 30 16 18 1 13221@<TRIPOS>SUBSTRUCTURE 13222 1 UNCH 1 13223@<TRIPOS>COMMENT 13224COMMENT (-)-2,2-DICHLORO-1-(4-ETHOXYPHENYL)-1-CYCLOPROPANE-CARBOXYL 13225@<TRIPOS>MOLECULE 13226DOWDEY 13227 17 17 1 0 0 13228SMALL 13229USER_CHARGES 13230@<TRIPOS>ATOM 13231 1 O1 -10.2513 -3.9545 12.4681 O.3 1 UNCH -0.3000 13232 2 C1 -9.5337 -2.9463 12.9851 C.2 1 UNCH 0.6500 13233 3 N1 -8.9537 -2.9481 14.1331 N.2 1 UNCH -0.6210 13234 4 C2 -9.0474 -4.0782 14.9032 C.2 1 UNCH 0.2720 13235 5 C3 -9.7301 -5.1620 14.4970 C.2 1 UNCH 0.0794 13236 6 C4 -10.3790 -5.0900 13.1876 C.2 1 UNCH 0.7056 13237 7 N2 -9.4937 -1.8815 12.1509 N.3 1 UNCH -0.8500 13238 8 S1 -8.2515 -4.1053 16.4843 S.3 1 UNCH -0.3310 13239 9 C5 -7.3052 -2.5665 16.4433 C.3 1 UNCH 0.2300 13240 10 C6 -9.8717 -6.3640 15.2398 C.1 1 UNCH 0.4921 13241 11 N3 -9.9836 -7.3436 15.8533 N.1 1 UNCH -0.5571 13242 12 O2 -11.0323 -6.0296 12.7439 O.2 1 UNCH -0.5700 13243 13 H1 -9.2429 -1.0075 12.5977 H 1 UNCH 0.4000 13244 14 H2 -10.2515 -1.8143 11.4824 H 1 UNCH 0.4000 13245 15 H3 -6.7300 -2.4777 17.3691 H 1 UNCH 0.0000 13246 16 H4 -6.6046 -2.5633 15.6036 H 1 UNCH 0.0000 13247 17 H5 -7.9710 -1.7020 16.3710 H 1 UNCH 0.0000 13248@<TRIPOS>BOND 13249 1 1 2 1 13250 2 1 6 1 13251 3 2 3 2 13252 4 2 7 am 13253 5 3 4 1 13254 6 4 5 2 13255 7 4 8 1 13256 8 5 6 1 13257 9 5 10 1 13258 10 6 12 2 13259 11 7 13 1 13260 12 7 14 1 13261 13 8 9 1 13262 14 9 15 1 13263 15 9 16 1 13264 16 9 17 1 13265 17 10 11 3 13266@<TRIPOS>SUBSTRUCTURE 13267 1 UNCH 1 13268@<TRIPOS>COMMENT 13269COMMENT 2-AMINO-4-METHYLTHIO-6-OXO-6H-1,3-OXAZINE-5-CARBONITRILE 13270@<TRIPOS>MOLECULE 13271DOXXAP 13272 17 16 1 0 0 13273SMALL 13274USER_CHARGES 13275@<TRIPOS>ATOM 13276 1 C1 -8.3630 -1.6799 13.8143 C.2 1 DOXX 0.9060 13277 2 C2 -8.3821 -3.1672 14.2295 C.3 1 DOXX 0.3970 13278 3 C3 -9.2878 -3.8215 13.1972 C.3 1 DOXX 0.0990 13279 4 N1 -8.9667 -3.2975 15.6277 N.3 1 DOXX -0.8530 13280 5 N2 -9.2937 -5.2604 13.4936 N.2 1 DOXX 0.7410 13281 6 N3 -8.8512 -6.0191 12.5693 N.2 1 DOXX -0.2700 13282 7 O1 -9.0397 -0.9886 14.6399 O.2 1 DOXX -0.9000 13283 8 O2 -7.7173 -1.3891 12.7855 O.3 1 DOXX -0.9000 13284 9 O3 -9.7207 -5.6179 14.6509 O.3 1 DOXX -0.6330 13285 10 O4 -8.8940 -7.3550 13.0046 O.3 1 DOXX -0.3370 13286 11 H1 -7.3789 -3.6031 14.2636 H 1 DOXX 0.0000 13287 12 H2 -8.9306 -3.6701 12.1721 H 1 DOXX 0.0000 13288 13 H3 -10.3244 -3.4701 13.2590 H 1 DOXX 0.0000 13289 14 H4 -9.5668 -2.4462 15.7077 H 1 DOXX 0.4500 13290 15 H5 -9.5059 -4.1688 15.7568 H 1 DOXX 0.4500 13291 16 H6 -8.2476 -3.1790 16.3434 H 1 DOXX 0.4500 13292 17 H7 -8.5836 -7.8441 12.2212 H 1 DOXX 0.4000 13293@<TRIPOS>BOND 13294 1 1 8 1 13295 2 1 7 2 13296 3 1 2 1 13297 4 2 11 1 13298 5 2 4 1 13299 6 2 3 1 13300 7 3 13 1 13301 8 3 12 1 13302 9 3 5 1 13303 10 4 16 1 13304 11 4 15 1 13305 12 4 14 1 13306 13 5 9 1 13307 14 5 6 2 13308 15 6 10 1 13309 16 10 17 1 13310@<TRIPOS>SUBSTRUCTURE 13311 1 DOXX 1 13312@<TRIPOS>COMMENT 13313COMMENT L-ALANOSINE (AT 138 DEG.K, ANTIVIRAL, ANTIMICROBIAL, ANTIBI 13314@<TRIPOS>MOLECULE 13315DOXZOF 13316 17 18 1 0 0 13317SMALL 13318USER_CHARGES 13319@<TRIPOS>ATOM 13320 1 O1 -11.3080 -2.5705 12.8477 O.3 1 DOXZ -0.3370 13321 2 N1 -11.6141 -3.6821 13.6403 N.2 1 DOXZ -0.5130 13322 3 C1 -10.5468 -4.1521 14.1792 C.2 1 DOXZ 0.3108 13323 4 C2 -10.3125 -5.3429 15.1239 C.3 1 DOXZ 0.1610 13324 5 C21 -8.8714 -4.8977 15.0309 C.2 1 DOXZ -0.1080 13325 6 C3 -7.5813 -5.1373 15.4326 C.2 1 DOXZ -0.1500 13326 7 C4 -6.5912 -4.2724 14.9440 C.2 1 DOXZ -0.1500 13327 8 C5 -6.9133 -3.2020 14.0757 C.2 1 DOXZ -0.1500 13328 9 C6 -8.2323 -2.9751 13.6788 C.2 1 DOXZ -0.1500 13329 10 C61 -9.1562 -3.8482 14.1849 C.2 1 DOXZ 0.0862 13330 11 H1 -12.1841 -2.3145 12.5041 H 1 DOXZ 0.4000 13331 12 H2 -10.7988 -5.2408 16.0982 H 1 DOXZ 0.0000 13332 13 H2_ -10.5583 -6.3142 14.6855 H 1 DOXZ 0.0000 13333 14 H3 -7.3343 -5.9570 16.0975 H 1 DOXZ 0.1500 13334 15 H4 -5.5539 -4.4251 15.2366 H 1 DOXZ 0.1500 13335 16 H5 -6.1211 -2.5495 13.7148 H 1 DOXZ 0.1500 13336 17 H6 -8.5105 -2.1659 13.0165 H 1 DOXZ 0.1500 13337@<TRIPOS>BOND 13338 1 1 11 1 13339 2 1 2 1 13340 3 2 3 2 13341 4 3 10 1 13342 5 3 4 1 13343 6 4 13 1 13344 7 4 12 1 13345 8 4 5 1 13346 9 5 10 1 13347 10 5 6 2 13348 11 6 14 1 13349 12 6 7 1 13350 13 7 15 1 13351 14 7 8 2 13352 15 8 16 1 13353 16 8 9 1 13354 17 9 17 1 13355 18 9 10 2 13356@<TRIPOS>SUBSTRUCTURE 13357 1 DOXZ 1 13358@<TRIPOS>COMMENT 13359COMMENT 2H-BENZOCYCLOBUTEN-1-ONE OXIME 13360@<TRIPOS>MOLECULE 13361DOZFON 13362 20 19 1 0 0 13363SMALL 13364USER_CHARGES 13365@<TRIPOS>ATOM 13366 1 F1 1.7772 -3.1159 3.3637 F 1 DOZF -0.3400 13367 2 F2 1.8911 -3.9775 1.3355 F 1 DOZF -0.3400 13368 3 O1 0.4038 -1.6630 0.4454 O.2 1 DOZF -0.5700 13369 4 O2 4.0727 -2.6737 1.1658 O.3 1 DOZF -0.5200 13370 5 O3 3.3481 -1.0670 2.4863 O.2 1 DOZF -0.5200 13371 6 N1 0.4308 -0.9015 2.5921 N.3 1 DOZF -0.1830 13372 7 N2 -0.3399 0.2227 2.1088 N.3 1 DOZF -0.7030 13373 8 N3 3.2116 -2.1493 1.8815 N.2 1 DOZF 0.7998 13374 9 C1 0.8505 -1.7912 1.5876 C.2 1 DOZF 0.5690 13375 10 C2 1.8693 -2.8202 2.0368 C.3 1 DOZF 0.9812 13376 11 C3 -1.6035 0.2824 2.9078 C.3 1 DOZF 0.5030 13377 12 C4 0.5180 1.4509 2.1740 C.3 1 DOZF 0.5030 13378 13 H2 -0.5793 0.0317 1.1096 H 1 DOZF 0.4500 13379 14 H31 -2.2011 1.1122 2.5217 H 1 DOZF 0.0000 13380 15 H32 -2.1414 -0.6600 2.7705 H 1 DOZF 0.0000 13381 16 H33 -1.3516 0.4444 3.9598 H 1 DOZF 0.0000 13382 17 H41 0.7979 1.6336 3.2154 H 1 DOZF 0.0000 13383 18 H42 1.4006 1.2865 1.5497 H 1 DOZF 0.0000 13384 19 H43 -0.0682 2.2846 1.7794 H 1 DOZF 0.0000 13385 20 H1 0.9802 -0.7827 3.4517 H 1 DOZF 0.3700 13386@<TRIPOS>BOND 13387 1 1 10 1 13388 2 2 10 1 13389 3 3 9 2 13390 4 4 8 1 13391 5 5 8 2 13392 6 6 20 1 13393 7 6 9 am 13394 8 6 7 1 13395 9 7 13 1 13396 10 7 12 1 13397 11 7 11 1 13398 12 8 10 1 13399 13 9 10 1 13400 14 11 16 1 13401 15 11 15 1 13402 16 11 14 1 13403 17 12 19 1 13404 18 12 18 1 13405 19 12 17 1 13406@<TRIPOS>SUBSTRUCTURE 13407 1 DOZF 1 13408@<TRIPOS>COMMENT 13409COMMENT 1-DIFLUORONITROACETYL-2,2-DIMETHYLHYDRAZINE 13410@<TRIPOS>MOLECULE 13411DOZNIP 13412 15 15 1 0 0 13413SMALL 13414USER_CHARGES 13415@<TRIPOS>ATOM 13416 1 O1 -9.2537 -3.7309 18.2863 O.3 1 DOZN -0.5200 13417 2 O2 -10.6238 -5.3475 17.6690 O.2 1 DOZN -0.5200 13418 3 O3 -7.0207 -3.7908 11.0881 O.3 1 DOZN -0.5200 13419 4 O4 -8.1822 -5.6346 11.4348 O.2 1 DOZN -0.5200 13420 5 N1 -9.6381 -4.6157 17.5140 N.2 1 DOZN 1.0440 13421 6 N2 -8.8041 -5.0096 16.5452 N.3 1 DOZN -0.5000 13422 7 N3 -9.1960 -2.8587 15.3794 N.2 1 DOZN -0.6500 13423 8 N4 -9.2745 -2.5459 14.0549 N.2 1 DOZN -0.6500 13424 9 N5 -8.8105 -4.6775 14.2226 N.3 1 DOZN -0.9667 13425 10 N6 -8.9844 -3.6519 11.9887 N.3 1 DOZN -0.5000 13426 11 N7 -7.9824 -4.4197 11.5462 N.2 1 DOZN 1.0440 13427 12 C1 -8.9449 -4.1786 15.4598 C.2 1 DOZN 0.7293 13428 13 C2 -8.9967 -3.6687 13.3637 C.2 1 DOZN 0.7293 13429 14 H1 -8.9391 -2.6898 11.6984 H 1 DOZN 0.4000 13430 15 H2 -8.9286 -5.9543 16.2262 H 1 DOZN 0.4000 13431@<TRIPOS>BOND 13432 1 1 5 1 13433 2 2 5 2 13434 3 3 11 1 13435 4 4 11 2 13436 5 5 6 1 13437 6 6 15 1 13438 7 6 12 am 13439 8 7 12 2 13440 9 7 8 1 13441 10 8 13 2 13442 11 9 13 am 13443 12 9 12 am 13444 13 10 14 1 13445 14 10 13 am 13446 15 10 11 1 13447@<TRIPOS>SUBSTRUCTURE 13448 1 DOZN 1 13449@<TRIPOS>COMMENT 13450COMMENT POTASSIUM 3,5-DINITRAMINO-1,2,4-TRIAZOLATE 13451@<TRIPOS>MOLECULE 13452DUBNET 13453 22 24 1 0 0 13454SMALL 13455USER_CHARGES 13456@<TRIPOS>ATOM 13457 1 O1 -8.0655 -5.0607 12.1318 O.2 1 UNCH -0.5700 13458 2 O2 -7.8453 -2.0336 15.4601 O.2 1 UNCH -0.5700 13459 3 N1 -9.7494 -4.0248 13.3769 N.3 1 UNCH -0.3601 13460 4 N2 -7.6932 -3.1408 13.4090 N.3 1 UNCH -0.4201 13461 5 N3 -9.6791 -3.0593 14.4385 N.3 1 UNCH -0.3601 13462 6 C1 -10.5603 -5.1368 13.9117 C.3 1 UNCH 0.4383 13463 7 C2 -9.7681 -5.7783 15.0351 C.2 1 UNCH -0.2882 13464 8 C3 -9.7023 -4.8745 16.0289 C.2 1 UNCH -0.2882 13465 9 C4 -10.4518 -3.6447 15.5523 C.3 1 UNCH 0.4383 13466 10 C5 -11.5675 -4.3489 14.7642 C.3 1 UNCH 0.0000 13467 11 C6 -8.4599 -4.1526 12.8487 C.2 1 UNCH 0.6900 13468 12 C7 -8.3493 -2.6318 14.5209 C.2 1 UNCH 0.6900 13469 13 C8 -6.2649 -3.0782 13.2576 C.3 1 UNCH 0.3001 13470 14 H1 -10.9596 -5.8042 13.1485 H 1 UNCH 0.0000 13471 15 H2 -9.3019 -6.7507 15.0012 H 1 UNCH 0.1500 13472 16 H3 -9.1720 -4.9655 16.9641 H 1 UNCH 0.1500 13473 17 H4 -10.7501 -2.9250 16.3141 H 1 UNCH 0.0000 13474 18 H51 -12.1716 -3.6523 14.1706 H 1 UNCH 0.0000 13475 19 H52 -12.2253 -4.9762 15.3782 H 1 UNCH 0.0000 13476 20 H81 -5.8089 -3.8290 13.9103 H 1 UNCH 0.0000 13477 21 H82 -5.9912 -3.2935 12.2212 H 1 UNCH 0.0000 13478 22 H83 -5.9035 -2.0877 13.5470 H 1 UNCH 0.0000 13479@<TRIPOS>BOND 13480 1 1 11 2 13481 2 2 12 2 13482 3 3 5 1 13483 4 3 6 1 13484 5 3 11 am 13485 6 4 11 am 13486 7 4 12 am 13487 8 4 13 1 13488 9 5 9 1 13489 10 5 12 am 13490 11 6 7 1 13491 12 6 10 1 13492 13 6 14 1 13493 14 7 8 2 13494 15 7 15 1 13495 16 8 9 1 13496 17 8 16 1 13497 18 9 10 1 13498 19 9 17 1 13499 20 10 18 1 13500 21 10 19 1 13501 22 13 20 1 13502 23 13 21 1 13503 24 13 22 1 13504@<TRIPOS>SUBSTRUCTURE 13505 1 UNCH 1 13506@<TRIPOS>COMMENT 13507COMMENT 5,8-DIHYDRO-2-METHYL-5,8-METHANO-1H-(1,2,4)TRIAZOLO(1,2-A)P 13508@<TRIPOS>MOLECULE 13509DUDMUK 13510 20 20 1 0 0 13511SMALL 13512USER_CHARGES 13513@<TRIPOS>ATOM 13514 1 N1 -1.7951 0.5043 9.4126 N.3 1 DUDM -0.4870 13515 2 N2 -1.9618 0.6279 8.0621 N.2 1 DUDM -0.5030 13516 3 C3 -2.6764 1.6455 7.6787 C.2 1 DUDM 0.6000 13517 4 N4 -3.2441 2.6040 8.4909 N.2 1 DUDM -0.2110 13518 5 N5 -2.8806 2.6807 9.6875 N.2 1 DUDM -0.2460 13519 6 C6 -1.8423 1.7515 10.1918 C.3 1 DUDM 0.5160 13520 7 C7 -0.7003 -0.3731 9.8110 C.3 1 DUDM 0.5500 13521 8 C8 -2.9421 1.8434 6.2123 C.3 1 DUDM 0.0610 13522 9 C9 -2.1778 1.5192 11.6679 C.3 1 DUDM 0.0000 13523 10 O10 0.5172 0.1118 9.2772 O.3 1 DUDM -0.6800 13524 11 H71 -0.5969 -0.4978 10.8914 H 1 DUDM 0.0000 13525 12 H72 -0.8685 -1.3761 9.4021 H 1 DUDM 0.0000 13526 13 H81 -2.5494 2.8151 5.8995 H 1 DUDM 0.0000 13527 14 H82 -2.4632 1.0569 5.6228 H 1 DUDM 0.0000 13528 15 H83 -4.0206 1.8203 6.0318 H 1 DUDM 0.0000 13529 16 H91 -1.3786 0.9944 12.1985 H 1 DUDM 0.0000 13530 17 H92 -2.3305 2.4754 12.1820 H 1 DUDM 0.0000 13531 18 H93 -3.1032 0.9421 11.7771 H 1 DUDM 0.0000 13532 19 H10 0.2421 0.3862 8.3822 H 1 DUDM 0.4000 13533 20 H1 -0.8817 2.2776 10.1208 H 1 DUDM 0.0000 13534@<TRIPOS>BOND 13535 1 1 7 1 13536 2 1 6 1 13537 3 1 2 1 13538 4 2 3 2 13539 5 3 8 1 13540 6 3 4 am 13541 7 4 5 2 13542 8 5 6 1 13543 9 6 20 1 13544 10 6 9 1 13545 11 7 12 1 13546 12 7 11 1 13547 13 7 10 1 13548 14 8 15 1 13549 15 8 14 1 13550 16 8 13 1 13551 17 9 18 1 13552 18 9 17 1 13553 19 9 16 1 13554 20 10 19 1 13555@<TRIPOS>SUBSTRUCTURE 13556 1 DUDM 1 13557@<TRIPOS>COMMENT 13558COMMENT 1-HYDROXYMETHYL-3,6-DIMETHYL-1,6-DIHYDRO-1,2,4,5-TETRAZINE 13559@<TRIPOS>MOLECULE 13560DUGMUN 13561 17 17 1 0 0 13562SMALL 13563USER_CHARGES 13564@<TRIPOS>ATOM 13565 1 O1 1.9699 1.9209 9.7283 O.3 1 DUGM -0.3370 13566 2 N1 0.7055 2.0083 9.1299 N.2 1 DUGM -0.5130 13567 3 N2 0.7594 -0.8600 11.0566 N.1 1 DUGM -0.5571 13568 4 C1 -0.0836 1.0204 9.4482 C.2 1 DUGM 0.4688 13569 5 C2 0.4160 -0.0070 10.3437 C.1 1 DUGM 0.4521 13570 6 C3 -1.4703 0.9123 8.9272 C.2 1 DUGM 0.0862 13571 7 C4 -1.9479 1.9085 8.0619 C.2 1 DUGM -0.1500 13572 8 C5 -3.2463 1.8405 7.5520 C.2 1 DUGM -0.1500 13573 9 C6 -4.0776 0.7787 7.9014 C.2 1 DUGM -0.1500 13574 10 C7 -3.6135 -0.2161 8.7600 C.2 1 DUGM -0.1500 13575 11 C8 -2.3148 -0.1530 9.2733 C.2 1 DUGM -0.1500 13576 12 H1 2.4248 2.7175 9.3941 H 1 DUGM 0.4000 13577 13 H4 -1.3150 2.7466 7.7762 H 1 DUGM 0.1500 13578 14 H5 -3.6080 2.6170 6.8820 H 1 DUGM 0.1500 13579 15 H6 -5.0887 0.7261 7.5041 H 1 DUGM 0.1500 13580 16 H7 -4.2646 -1.0444 9.0314 H 1 DUGM 0.1500 13581 17 H8 -1.9920 -0.9497 9.9400 H 1 DUGM 0.1500 13582@<TRIPOS>BOND 13583 1 1 2 1 13584 2 1 12 1 13585 3 2 4 2 13586 4 3 5 3 13587 5 4 5 1 13588 6 4 6 1 13589 7 6 7 2 13590 8 6 11 1 13591 9 7 8 1 13592 10 7 13 1 13593 11 8 9 2 13594 12 8 14 1 13595 13 9 10 1 13596 14 9 15 1 13597 15 10 11 2 13598 16 10 16 1 13599 17 11 17 1 13600@<TRIPOS>SUBSTRUCTURE 13601 1 DUGM 1 13602@<TRIPOS>COMMENT 13603COMMENT HYDROXY-IMINO-PHENYL-ACETONITRILE (AT -60 DEG.C) 13604@<TRIPOS>MOLECULE 13605DUGWIL01 13606 19 18 1 0 0 13607SMALL 13608USER_CHARGES 13609@<TRIPOS>ATOM 13610 1 S1 -0.8688 0.1869 9.8981 S.1 1 UNCH 1.3328 13611 2 S2 -0.7420 1.3169 7.2350 S.1 1 UNCH 1.3328 13612 3 O1 0.4486 -0.3400 9.6168 O.2 1 UNCH -0.6500 13613 4 O2 -1.8035 -0.6103 10.6688 O.2 1 UNCH -0.6500 13614 5 O3 -0.0179 2.4421 7.7859 O.2 1 UNCH -0.6500 13615 6 O4 -1.6515 1.5288 6.1239 O.2 1 UNCH -0.6500 13616 7 N1 -1.6202 0.5981 8.4628 N.3 1 UNCH -0.6317 13617 8 C1 -0.6771 1.7428 10.7515 C.3 1 UNCH 0.1052 13618 9 C2 0.4144 0.0640 6.7097 C.3 1 UNCH 0.1052 13619 10 C3 -3.0145 1.0619 8.5635 C.3 1 UNCH 0.3557 13620 11 H1 -0.3241 1.5193 11.7615 H 1 UNCH 0.0000 13621 12 H2 0.0637 2.3599 10.2461 H 1 UNCH 0.0000 13622 13 H3 -1.6435 2.2452 10.8112 H 1 UNCH 0.0000 13623 14 H4 0.7817 0.3521 5.7212 H 1 UNCH 0.0000 13624 15 H5 1.2590 0.0160 7.3946 H 1 UNCH 0.0000 13625 16 H6 -0.1060 -0.8924 6.6357 H 1 UNCH 0.0000 13626 17 H7 -3.5341 0.6246 9.4205 H 1 UNCH 0.0000 13627 18 H8 -3.0581 2.1509 8.6610 H 1 UNCH 0.0000 13628 19 H9 -3.5778 0.7484 7.6789 H 1 UNCH 0.0000 13629@<TRIPOS>BOND 13630 1 1 3 2 13631 2 1 4 2 13632 3 1 7 1 13633 4 1 8 1 13634 5 2 5 2 13635 6 2 6 2 13636 7 2 7 1 13637 8 2 9 1 13638 9 7 10 1 13639 10 8 11 1 13640 11 8 12 1 13641 12 8 13 1 13642 13 9 14 1 13643 14 9 15 1 13644 15 9 16 1 13645 16 10 17 1 13646 17 10 18 1 13647 18 10 19 1 13648@<TRIPOS>SUBSTRUCTURE 13649 1 UNCH 1 13650@<TRIPOS>COMMENT 13651COMMENT N-METHYLDIMESYLAMINE (AT -95 DEG.C) 13652@<TRIPOS>MOLECULE 13653DUJHEV 13654 18 18 1 0 0 13655SMALL 13656USER_CHARGES 13657@<TRIPOS>ATOM 13658 1 S1 -2.0806 3.5126 8.7379 S.1 1 UNCH 1.3340 13659 2 O1 -1.9680 4.2601 9.9759 O.2 1 UNCH -0.6500 13660 3 O2 -2.8197 4.0734 7.6228 O.2 1 UNCH -0.6500 13661 4 C1 -0.0778 1.8757 8.1429 C.2 1 UNCH -0.0410 13662 5 C2 -0.5013 3.1405 8.1958 C.2 1 UNCH -0.1670 13663 6 C3 -2.7687 1.9877 9.1080 C.2 1 UNCH -0.1670 13664 7 C4 -2.0728 0.8588 8.9458 C.2 1 UNCH -0.0410 13665 8 N1 -0.7712 0.7198 8.4857 N.3 1 UNCH -0.2780 13666 9 C5 -0.1099 -0.5206 8.3448 C.2 1 UNCH 0.5690 13667 10 C6 -0.8752 -1.7681 8.7208 C.3 1 UNCH 0.0610 13668 11 O3 1.0493 -0.6260 7.9335 O.2 1 UNCH -0.5700 13669 12 H1 0.9402 1.7097 7.7876 H 1 UNCH 0.1500 13670 13 H2 0.1279 3.9680 7.9024 H 1 UNCH 0.1500 13671 14 H3 -3.7845 1.9891 9.4756 H 1 UNCH 0.1500 13672 15 H4 -2.5923 -0.0587 9.2066 H 1 UNCH 0.1500 13673 16 H61 -1.7607 -1.8768 8.0891 H 1 UNCH 0.0000 13674 17 H62 -0.2377 -2.6433 8.5595 H 1 UNCH 0.0000 13675 18 H63 -1.1491 -1.7427 9.7787 H 1 UNCH 0.0000 13676@<TRIPOS>BOND 13677 1 1 2 2 13678 2 1 3 2 13679 3 1 5 1 13680 4 1 6 1 13681 5 4 5 2 13682 6 4 8 1 13683 7 4 12 1 13684 8 5 13 1 13685 9 6 7 2 13686 10 6 14 1 13687 11 7 8 1 13688 12 7 15 1 13689 13 8 9 am 13690 14 9 10 1 13691 15 9 11 2 13692 16 10 16 1 13693 17 10 17 1 13694 18 10 18 1 13695@<TRIPOS>SUBSTRUCTURE 13696 1 UNCH 1 13697@<TRIPOS>COMMENT 13698COMMENT 1-ACETYL-1,4-DIHYDRO-4,4-DIOXO-4-THIA-PYRIDINE 13699@<TRIPOS>MOLECULE 13700DUJMEA 13701 35 37 1 0 0 13702SMALL 13703USER_CHARGES 13704@<TRIPOS>ATOM 13705 1 C1 -1.8143 0.4830 7.9455 C.3 1 UNCH 0.7300 13706 2 O1 -1.4151 -0.6340 7.1083 O.3 1 UNCH -0.5600 13707 3 C2 0.0019 -0.8248 7.0189 C.3 1 UNCH 0.2800 13708 4 C3 0.7737 0.4322 6.6028 C.3 1 UNCH 0.2700 13709 5 N1 0.5249 1.5251 7.5508 N.3 1 UNCH -0.8100 13710 6 C100 1.2961 2.7148 7.2100 C.3 1 UNCH 0.2700 13711 7 C4 -0.9333 1.8023 7.5716 C.3 1 UNCH 0.5500 13712 8 O2 -1.3162 2.3619 6.2940 O.3 1 UNCH -0.5600 13713 9 C5 -2.7139 2.6321 6.2555 C.3 1 UNCH 0.2800 13714 10 C6 -3.5131 1.3416 6.4247 C.3 1 UNCH 0.2700 13715 11 N2 -3.2778 0.7418 7.7467 N.3 1 UNCH -0.8100 13716 12 C200 -4.1017 -0.4580 7.8971 C.3 1 UNCH 0.2700 13717 13 C7 -1.5796 0.1043 9.4047 C.2 1 UNCH -0.0400 13718 14 C8 -1.4161 -1.1007 10.0689 C.2 1 UNCH -0.1500 13719 15 O3 -1.5611 1.1247 10.3208 O.3 1 UNCH -0.2800 13720 16 C9 -1.3613 0.5698 11.5420 C.2 1 UNCH -0.0100 13721 17 C10 -1.2655 -0.7968 11.4420 C.2 1 UNCH -0.1500 13722 18 H4 -1.1246 2.5757 8.3282 H 1 UNCH 0.0000 13723 19 H8 -1.4134 -2.0770 9.6047 H 1 UNCH 0.1500 13724 20 H9 -1.3160 1.2654 12.3681 H 1 UNCH 0.1500 13725 21 H10 -1.1144 -1.4874 12.2592 H 1 UNCH 0.1500 13726 22 H21 0.3863 -1.2149 7.9672 H 1 UNCH 0.0000 13727 23 H22 0.1683 -1.6091 6.2725 H 1 UNCH 0.0000 13728 24 H31 1.8429 0.1897 6.5846 H 1 UNCH 0.0000 13729 25 H32 0.4839 0.7186 5.5839 H 1 UNCH 0.0000 13730 26 H11 2.3684 2.5039 7.2901 H 1 UNCH 0.0000 13731 27 H12 1.1011 3.0776 6.1947 H 1 UNCH 0.0000 13732 28 H13 1.0844 3.5269 7.9143 H 1 UNCH 0.0000 13733 29 H51 -2.9356 3.0759 5.2796 H 1 UNCH 0.0000 13734 30 H52 -2.9715 3.3742 7.0208 H 1 UNCH 0.0000 13735 31 H61 -3.2420 0.6365 5.6283 H 1 UNCH 0.0000 13736 32 H62 -4.5768 1.5826 6.3119 H 1 UNCH 0.0000 13737 33 H21_ -3.8537 -1.2399 7.1708 H 1 UNCH 0.0000 13738 34 H22_ -5.1604 -0.2057 7.7632 H 1 UNCH 0.0000 13739 35 H23_ -4.0272 -0.8802 8.9035 H 1 UNCH 0.0000 13740@<TRIPOS>BOND 13741 1 1 2 1 13742 2 1 7 1 13743 3 1 11 1 13744 4 1 13 1 13745 5 2 3 1 13746 6 3 4 1 13747 7 3 22 1 13748 8 3 23 1 13749 9 4 5 1 13750 10 4 24 1 13751 11 4 25 1 13752 12 5 6 1 13753 13 5 7 1 13754 14 6 26 1 13755 15 6 27 1 13756 16 6 28 1 13757 17 7 8 1 13758 18 7 18 1 13759 19 8 9 1 13760 20 9 10 1 13761 21 9 29 1 13762 22 9 30 1 13763 23 10 11 1 13764 24 10 31 1 13765 25 10 32 1 13766 26 11 12 1 13767 27 12 33 1 13768 28 12 34 1 13769 29 12 35 1 13770 30 13 14 2 13771 31 13 15 1 13772 32 14 17 1 13773 33 14 19 1 13774 34 15 16 1 13775 35 16 17 2 13776 36 16 20 1 13777 37 17 21 1 13778@<TRIPOS>SUBSTRUCTURE 13779 1 UNCH 1 13780@<TRIPOS>COMMENT 13781COMMENT 10-(2-FURYL)-4,8-DIMETHYL-4,8-DIAZA-1,5-DIOXADECALIN 13782@<TRIPOS>MOLECULE 13783DUKVAG 13784 12 12 1 0 0 13785SMALL 13786USER_CHARGES 13787@<TRIPOS>ATOM 13788 1 S1 -0.9421 1.4984 9.4371 S.3 1 DUKV -0.1330 13789 2 N1 -1.9855 -0.4054 8.1713 N.2 1 DUKV -0.3970 13790 3 N2 -2.3867 0.7023 7.4467 N.2 1 DUKV -0.2911 13791 4 N3 -0.7314 -1.1153 10.0457 N.3 1 DUKV -0.7320 13792 5 N4 -2.0663 3.0304 7.5500 N.3 1 DUKV -0.8840 13793 6 C1 -1.2177 -0.1908 9.2410 C.2 1 DUKV 0.8250 13794 7 C2 -1.8883 1.7837 8.0094 C.2 1 DUKV 0.4621 13795 8 H1 -2.2547 -1.3507 7.9051 H 1 DUKV 0.4500 13796 9 H31 -0.1597 -0.7971 10.8188 H 1 DUKV 0.4500 13797 10 H32 -0.9189 -2.0941 9.8868 H 1 DUKV 0.4500 13798 11 H41 -1.8690 3.8362 8.1356 H 1 DUKV 0.4000 13799 12 H42 -2.7751 3.1997 6.8410 H 1 DUKV 0.4000 13800@<TRIPOS>BOND 13801 1 1 7 1 13802 2 1 6 1 13803 3 2 8 1 13804 4 2 6 2 13805 5 2 3 1 13806 6 3 7 2 13807 7 4 10 1 13808 8 4 9 1 13809 9 4 6 am 13810 10 5 12 1 13811 11 5 11 1 13812 12 5 7 am 13813@<TRIPOS>SUBSTRUCTURE 13814 1 DUKV 1 13815@<TRIPOS>COMMENT 13816COMMENT 2,5-DIAMINO-3H-1,3,4-THIADIAZOLINIUM CHLORIDE MONOHYDRATE 13817@<TRIPOS>MOLECULE 13818DUKWUB 13819 28 28 1 0 0 13820SMALL 13821USER_CHARGES 13822@<TRIPOS>ATOM 13823 1 S1 2.1781 0.5209 5.9445 S.1 1 DUKV 1.3785 13824 2 O51 0.6545 -0.2137 10.2025 O.3 1 DUKV -0.6800 13825 3 O1 1.6020 -1.4519 8.4761 O.3 1 DUKV -0.5600 13826 4 O11 2.4844 1.8743 6.3503 O.2 1 DUKV -0.6500 13827 5 O12 2.8932 0.3390 4.5072 O.3 1 DUKV -0.6837 13828 6 O13 0.8220 0.0397 5.8226 O.2 1 DUKV -0.6500 13829 7 O21 5.0742 -0.3738 9.1091 O.3 1 DUKV -0.6800 13830 8 O31 4.4762 -1.8179 11.4701 O.3 1 DUKV -0.6800 13831 9 N1 1.7148 -2.0348 12.2183 N.3 1 DUKV -0.9900 13832 10 C1 2.7730 -0.6324 8.3308 C.3 1 DUKV 0.2800 13833 11 C2 3.9024 -1.1853 9.2100 C.3 1 DUKV 0.2800 13834 12 C3 3.4386 -1.2294 10.6684 C.3 1 DUKV 0.2800 13835 13 C4 2.1446 -2.0493 10.7973 C.3 1 DUKV 0.2700 13836 14 C5 1.0903 -1.5032 9.8015 C.3 1 DUKV 0.5600 13837 15 C11 3.1825 -0.6349 6.8623 C.3 1 DUKV 0.1052 13838 16 H11 1.3792 -1.0853 12.4192 H 1 DUKV 0.3600 13839 17 H12 0.8814 -2.6178 12.3141 H 1 DUKV 0.3600 13840 18 H112 4.2164 -0.3042 6.7237 H 1 DUKV 0.0000 13841 19 H111 3.0419 -1.6189 6.4039 H 1 DUKV 0.0000 13842 20 H1 2.5419 0.3954 8.6390 H 1 DUKV 0.0000 13843 21 H4 2.3746 -3.0903 10.5365 H 1 DUKV 0.0000 13844 22 H2 4.1810 -2.1964 8.8869 H 1 DUKV 0.0000 13845 23 H3 3.3031 -0.2071 11.0448 H 1 DUKV 0.0000 13846 24 H5 0.2191 -2.1677 9.8023 H 1 DUKV 0.0000 13847 25 H21 5.6359 -0.6453 9.8652 H 1 DUKV 0.4000 13848 26 H31 4.0256 -2.0527 12.3092 H 1 DUKV 0.4000 13849 27 H51 -0.1183 -0.0232 9.6404 H 1 DUKV 0.4000 13850 28 H120 3.2271 1.2182 4.2254 H 1 DUKV 0.5000 13851@<TRIPOS>BOND 13852 1 1 4 2 13853 2 1 5 1 13854 3 1 6 2 13855 4 1 15 1 13856 5 2 14 1 13857 6 2 27 1 13858 7 3 10 1 13859 8 3 14 1 13860 9 5 28 1 13861 10 7 11 1 13862 11 7 25 1 13863 12 8 12 1 13864 13 8 26 1 13865 14 9 13 1 13866 15 9 16 1 13867 16 9 17 1 13868 17 10 11 1 13869 18 10 15 1 13870 19 10 20 1 13871 20 11 12 1 13872 21 11 22 1 13873 22 12 13 1 13874 23 12 23 1 13875 24 13 14 1 13876 25 13 21 1 13877 26 14 24 1 13878 27 15 18 1 13879 28 15 19 1 13880@<TRIPOS>SUBSTRUCTURE 13881 1 DUKV 1 13882@<TRIPOS>COMMENT 13883COMMENT 2-AMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE-6-SULFONIC ACID 13884@<TRIPOS>MOLECULE 13885DULTIN 13886 24 26 1 0 0 13887SMALL 13888USER_CHARGES 13889@<TRIPOS>ATOM 13890 1 BR1 -2.7445 0.7339 5.6239 BR 1 DUKZ -0.2300 13891 2 C1 -1.1172 1.0443 8.0047 C.3 1 DUKZ 0.2579 13892 3 C2 -1.9940 0.0298 7.2896 C.3 1 DUKZ 0.2300 13893 4 C3 -3.1199 -0.2319 8.2822 C.3 1 DUKZ 0.2700 13894 5 N1 -3.3475 1.0463 8.9959 N.3 1 DUKZ -0.7496 13895 6 C5 -3.5196 0.8413 10.4405 C.3 1 DUKZ 0.2700 13896 7 C6 -2.1254 0.6207 11.0182 C.3 1 DUKZ 0.0000 13897 8 C7 -1.2119 1.3649 10.0659 C.3 1 DUKZ 0.2579 13898 9 C8 -2.0825 1.8278 8.8958 C.3 1 DUKZ 0.2096 13899 10 C9 -0.0852 1.7899 7.1672 C.3 1 DUKZ 0.2800 13900 11 O1 -0.4639 0.4592 9.1926 O.3 1 DUKZ -0.5158 13901 12 O2 0.8449 2.4715 8.0144 O.3 1 DUKZ -0.6800 13902 13 H2 -1.4550 -0.8823 7.0173 H 1 DUKZ 0.0000 13903 14 H3 -2.8006 -1.0286 8.9665 H 1 DUKZ 0.0000 13904 15 H31 -4.0473 -0.5735 7.8103 H 1 DUKZ 0.0000 13905 16 H5 -4.2076 0.0234 10.6809 H 1 DUKZ 0.0000 13906 17 H51 -3.9509 1.7553 10.8681 H 1 DUKZ 0.0000 13907 18 H6 -1.8745 -0.4448 11.0628 H 1 DUKZ 0.0000 13908 19 H61 -2.0615 1.0254 12.0334 H 1 DUKZ 0.0000 13909 20 H7 -0.5545 2.1187 10.5090 H 1 DUKZ 0.0000 13910 21 H8 -2.1838 2.9042 8.7450 H 1 DUKZ 0.0000 13911 22 H9 0.4885 1.0981 6.5419 H 1 DUKZ 0.0000 13912 23 H91 -0.5480 2.5410 6.5211 H 1 DUKZ 0.0000 13913 24 H21 1.1777 1.7953 8.6365 H 1 DUKZ 0.4000 13914@<TRIPOS>BOND 13915 1 1 3 1 13916 2 2 3 1 13917 3 2 9 1 13918 4 2 10 1 13919 5 2 11 1 13920 6 3 4 1 13921 7 3 13 1 13922 8 4 5 1 13923 9 4 14 1 13924 10 4 15 1 13925 11 5 6 1 13926 12 5 9 1 13927 13 6 7 1 13928 14 6 16 1 13929 15 6 17 1 13930 16 7 8 1 13931 17 7 18 1 13932 18 7 19 1 13933 19 8 9 1 13934 20 8 11 1 13935 21 8 20 1 13936 22 9 21 1 13937 23 10 12 1 13938 24 10 22 1 13939 25 10 23 1 13940 26 12 24 1 13941@<TRIPOS>SUBSTRUCTURE 13942 1 DUKZ 1 13943@<TRIPOS>COMMENT 13944COMMENT 2ALPHA-BROMO-1BETA,7BETA-EPOXY-TRACHELANTHAMIDINE 13945@<TRIPOS>MOLECULE 13946DUMHIC 13947 26 27 1 0 0 13948SMALL 13949USER_CHARGES 13950@<TRIPOS>ATOM 13951 1 O1 8.6734 9.3292 1.1883 O.3 1 DULY -0.5600 13952 2 C2 9.3325 9.3127 -0.0804 C.3 1 DULY 0.2800 13953 3 C3 10.1166 8.0330 -0.3387 C.3 1 DULY 0.2800 13954 4 O3 9.2451 6.9526 -0.6780 O.3 1 DULY -0.4300 13955 5 C34 9.8973 5.8342 -0.2785 C.2 1 DULY 0.6800 13956 6 S1 9.4310 4.3188 -0.6879 S.2 1 DULY -0.3800 13957 7 C4 10.8672 7.4863 0.8527 C.3 1 DULY 0.2800 13958 8 O4 10.9674 6.0968 0.5120 O.3 1 DULY -0.4300 13959 9 C5 10.1122 7.6527 2.1825 C.3 1 DULY 0.2800 13960 10 O5 10.9420 7.3925 3.3304 O.3 1 DULY -0.5600 13961 11 C51 11.3139 6.0295 3.4826 C.3 1 DULY 0.2800 13962 12 C6 9.5741 9.0941 2.2729 C.3 1 DULY 0.5600 13963 13 O6 10.6534 10.0345 2.2606 O.3 1 DULY -0.5600 13964 14 C61 10.2445 11.3095 2.7392 C.3 1 DULY 0.2800 13965 15 H21 8.5541 9.4347 -0.8411 H 1 DULY 0.0000 13966 16 H22 9.9918 10.1855 -0.1464 H 1 DULY 0.0000 13967 17 H3 10.7789 8.1789 -1.2015 H 1 DULY 0.0000 13968 18 H4 11.8767 7.9059 0.9229 H 1 DULY 0.0000 13969 19 H5 9.2567 6.9648 2.2193 H 1 DULY 0.0000 13970 20 H511 12.0826 5.7575 2.7552 H 1 DULY 0.0000 13971 21 H512 10.4458 5.3697 3.3925 H 1 DULY 0.0000 13972 22 H513 11.7406 5.9049 4.4818 H 1 DULY 0.0000 13973 23 H6 9.0178 9.1946 3.2132 H 1 DULY 0.0000 13974 24 H611 9.9289 11.2430 3.7848 H 1 DULY 0.0000 13975 25 H612 9.4350 11.7152 2.1251 H 1 DULY 0.0000 13976 26 H613 11.0998 11.9878 2.6784 H 1 DULY 0.0000 13977@<TRIPOS>BOND 13978 1 1 2 1 13979 2 1 12 1 13980 3 2 3 1 13981 4 2 15 1 13982 5 2 16 1 13983 6 3 4 1 13984 7 3 7 1 13985 8 3 17 1 13986 9 4 5 1 13987 10 5 6 2 13988 11 5 8 1 13989 12 7 8 1 13990 13 7 9 1 13991 14 7 18 1 13992 15 9 10 1 13993 16 9 12 1 13994 17 9 19 1 13995 18 10 11 1 13996 19 11 20 1 13997 20 11 21 1 13998 21 11 22 1 13999 22 12 13 1 14000 23 12 23 1 14001 24 13 14 1 14002 25 14 24 1 14003 26 14 25 1 14004 27 14 26 1 14005@<TRIPOS>SUBSTRUCTURE 14006 1 DULY 1 14007@<TRIPOS>COMMENT 14008COMMENT METHYL 2-O-METHYL-3,4-O-THIOCARBONYL-BETA-L-ARABINOSIDE 14009@<TRIPOS>MOLECULE 14010DUMPAC 14011 30 30 1 0 0 14012SMALL 14013USER_CHARGES 14014@<TRIPOS>ATOM 14015 1 O1 3.8901 1.2914 3.4350 O.3 1 UNCH -0.5158 14016 2 C2 3.5194 2.3018 2.4613 C.3 1 UNCH 0.2579 14017 3 C3 3.4983 3.3905 3.5719 C.3 1 UNCH 0.0000 14018 4 C4 4.3385 2.3351 4.3422 C.3 1 UNCH 0.2579 14019 5 C5 4.1222 4.7450 3.1924 C.3 1 UNCH 0.2700 14020 6 C6 2.0459 3.5336 4.1031 C.3 1 UNCH 0.2700 14021 7 N7 5.4617 4.6334 2.5929 N.3 1 UNCH -0.5330 14022 8 C8 6.5162 5.1033 3.4875 C.3 1 UNCH 0.2700 14023 9 N9 5.5700 5.0317 1.2747 N.2 1 UNCH 1.0330 14024 10 O10 4.5887 4.8150 0.5581 O.3 1 UNCH -0.5200 14025 11 O11 6.6402 5.5325 0.9236 O.2 1 UNCH -0.5200 14026 12 N12 1.8295 4.6049 5.1036 N.3 1 UNCH -0.5330 14027 13 C13 0.4050 4.9564 5.1425 C.3 1 UNCH 0.2700 14028 14 N14 2.3615 4.3164 6.3445 N.2 1 UNCH 1.0330 14029 15 O15 1.5791 4.0459 7.2571 O.3 1 UNCH -0.5200 14030 16 O16 3.5903 4.3841 6.4122 O.2 1 UNCH -0.5200 14031 17 H21 4.2873 2.3731 1.6859 H 1 UNCH 0.0000 14032 18 H22 2.5622 2.0719 1.9834 H 1 UNCH 0.0000 14033 19 H41 4.0381 2.1087 5.3678 H 1 UNCH 0.0000 14034 20 H42 5.4271 2.4355 4.3042 H 1 UNCH 0.0000 14035 21 H51 3.4233 5.2855 2.5389 H 1 UNCH 0.0000 14036 22 H52 4.1833 5.3850 4.0813 H 1 UNCH 0.0000 14037 23 H61 1.6713 2.5741 4.4879 H 1 UNCH 0.0000 14038 24 H62 1.4238 3.7665 3.2268 H 1 UNCH 0.0000 14039 25 H81 6.5081 6.1950 3.5879 H 1 UNCH 0.0000 14040 26 H82 6.4012 4.6728 4.4890 H 1 UNCH 0.0000 14041 27 H83 7.5078 4.7889 3.1412 H 1 UNCH 0.0000 14042 28 H131 -0.2321 4.1072 5.4179 H 1 UNCH 0.0000 14043 29 H132 0.0757 5.3231 4.1631 H 1 UNCH 0.0000 14044 30 H133 0.2210 5.7774 5.8463 H 1 UNCH 0.0000 14045@<TRIPOS>BOND 14046 1 1 2 1 14047 2 1 4 1 14048 3 2 3 1 14049 4 2 17 1 14050 5 2 18 1 14051 6 3 4 1 14052 7 3 5 1 14053 8 3 6 1 14054 9 4 19 1 14055 10 4 20 1 14056 11 5 7 1 14057 12 5 21 1 14058 13 5 22 1 14059 14 6 12 1 14060 15 6 23 1 14061 16 6 24 1 14062 17 7 8 1 14063 18 7 9 1 14064 19 8 25 1 14065 20 8 26 1 14066 21 8 27 1 14067 22 9 10 1 14068 23 9 11 2 14069 24 12 13 1 14070 25 12 14 1 14071 26 13 28 1 14072 27 13 29 1 14073 28 13 30 1 14074 29 14 15 1 14075 30 14 16 2 14076@<TRIPOS>SUBSTRUCTURE 14077 1 UNCH 1 14078@<TRIPOS>COMMENT 14079COMMENT 3,3-BIS(METHYL-NITRAMINO-METHYL)-OXETANE 14080@<TRIPOS>MOLECULE 14081DUPHEB 14082 24 24 1 0 0 14083SMALL 14084USER_CHARGES 14085@<TRIPOS>ATOM 14086 1 S1 4.2061 3.1854 4.6184 S.3 1 UNCH -0.3310 14087 2 CL1 0.8737 0.0065 1.4631 CL 1 UNCH -0.1770 14088 3 C1 5.3168 2.4837 2.3679 C.2 1 UNCH 0.0544 14089 4 C2 4.2462 2.1942 3.1347 C.2 1 UNCH 0.2010 14090 5 C3 2.5663 0.3392 3.5895 C.2 1 UNCH 0.1000 14091 6 C4 1.4285 -0.3192 3.0716 C.2 1 UNCH 0.1770 14092 7 C5 0.7148 -1.2519 3.8306 C.2 1 UNCH -0.1500 14093 8 C6 1.1198 -1.5437 5.1299 C.2 1 UNCH -0.1500 14094 9 C7 2.2351 -0.9046 5.6634 C.2 1 UNCH -0.1500 14095 10 C8 2.9479 0.0292 4.9018 C.2 1 UNCH -0.1500 14096 11 C9 2.5035 3.7973 4.5404 C.3 1 UNCH 0.2300 14097 12 N1 5.5477 1.8608 1.0912 N.2 1 UNCH 0.8356 14098 13 N2 3.2282 1.3110 2.7953 N.3 1 UNCH -0.6000 14099 14 O1 4.6783 1.1230 0.6075 O.3 1 UNCH -0.5200 14100 15 O2 6.6265 2.1323 0.5503 O.2 1 UNCH -0.5200 14101 16 H1 6.1116 3.1777 2.5974 H 1 UNCH 0.1500 14102 17 H5 -0.1561 -1.7503 3.4132 H 1 UNCH 0.1500 14103 18 H6 0.5690 -2.2686 5.7240 H 1 UNCH 0.1500 14104 19 H7 2.5587 -1.1328 6.6766 H 1 UNCH 0.1500 14105 20 H8 3.8238 0.4837 5.3540 H 1 UNCH 0.1500 14106 21 H19 2.3586 4.5449 5.3250 H 1 UNCH 0.0000 14107 22 H29 2.3078 4.2693 3.5735 H 1 UNCH 0.0000 14108 23 H39 1.7861 2.9895 4.7030 H 1 UNCH 0.0000 14109 24 H2 3.2595 0.9952 1.8166 H 1 UNCH 0.4000 14110@<TRIPOS>BOND 14111 1 1 4 1 14112 2 1 11 1 14113 3 2 6 1 14114 4 3 4 2 14115 5 3 12 1 14116 6 3 16 1 14117 7 4 13 1 14118 8 5 6 2 14119 9 5 10 1 14120 10 5 13 1 14121 11 6 7 1 14122 12 7 8 2 14123 13 7 17 1 14124 14 8 9 1 14125 15 8 18 1 14126 16 9 10 2 14127 17 9 19 1 14128 18 10 20 1 14129 19 11 21 1 14130 20 11 22 1 14131 21 11 23 1 14132 22 12 14 1 14133 23 12 15 2 14134 24 13 24 1 14135@<TRIPOS>SUBSTRUCTURE 14136 1 UNCH 1 14137@<TRIPOS>COMMENT 14138COMMENT 1-(O-CHLOROANILINO)-1-METHYLTHIO-2-NITROETHYLENE 14139@<TRIPOS>MOLECULE 14140DUPTAJ 14141 23 24 1 0 0 14142SMALL 14143USER_CHARGES 14144@<TRIPOS>ATOM 14145 1 N1 1.4285 1.4570 3.6344 N.3 1 DUPT 0.3172 14146 2 C2 0.4228 0.6678 3.1397 C.2 1 DUPT -0.3016 14147 3 C3 -0.7215 0.9745 3.8469 C.2 1 DUPT -0.1500 14148 4 C4 -0.3757 1.9514 4.8179 C.2 1 DUPT -0.1500 14149 5 C5 0.9711 2.2169 4.6795 C.2 1 DUPT -0.3016 14150 6 S6 3.0654 1.3206 3.1887 S.1 1 DUPT 1.2950 14151 7 O7 3.6836 2.5792 3.5610 O.2 1 DUPT -0.6500 14152 8 O8 3.0647 0.8308 1.8231 O.2 1 DUPT -0.6500 14153 9 C9 3.6710 0.0444 4.2570 C.2 1 DUPT -0.0090 14154 10 C10 3.6226 -1.2884 3.8373 C.2 1 DUPT -0.1500 14155 11 C11 4.1037 -2.2897 4.6804 C.2 1 DUPT -0.1500 14156 12 C12 4.6351 -1.9578 5.9279 C.2 1 DUPT -0.1500 14157 13 C13 4.6932 -0.6241 6.3361 C.2 1 DUPT -0.1500 14158 14 C14 4.2145 0.3839 5.4996 C.2 1 DUPT -0.1500 14159 15 H2 0.5969 -0.0257 2.3267 H 1 DUPT 0.1500 14160 16 H3 -1.6996 0.5370 3.6878 H 1 DUPT 0.1500 14161 17 H4 -1.0384 2.4052 5.5448 H 1 DUPT 0.1500 14162 18 H5 1.6276 2.8861 5.2211 H 1 DUPT 0.1500 14163 19 H10 3.2206 -1.5554 2.8622 H 1 DUPT 0.1500 14164 20 H11 4.0706 -3.3299 4.3644 H 1 DUPT 0.1500 14165 21 H12 5.0124 -2.7411 6.5816 H 1 DUPT 0.1500 14166 22 H13 5.1177 -0.3715 7.3051 H 1 DUPT 0.1500 14167 23 H14 4.2743 1.4215 5.8213 H 1 DUPT 0.1500 14168@<TRIPOS>BOND 14169 1 1 6 1 14170 2 1 5 1 14171 3 1 2 1 14172 4 2 15 1 14173 5 2 3 2 14174 6 3 16 1 14175 7 3 4 1 14176 8 4 17 1 14177 9 4 5 2 14178 10 5 18 1 14179 11 6 9 1 14180 12 6 8 2 14181 13 6 7 2 14182 14 9 14 1 14183 15 9 10 2 14184 16 10 19 1 14185 17 10 11 1 14186 18 11 20 1 14187 19 11 12 2 14188 20 12 21 1 14189 21 12 13 1 14190 22 13 22 1 14191 23 13 14 2 14192 24 14 23 1 14193@<TRIPOS>SUBSTRUCTURE 14194 1 DUPT 1 14195@<TRIPOS>COMMENT 14196COMMENT 1-PHENYLSULFONYL-PYRROLE 14197@<TRIPOS>MOLECULE 14198DURDID 14199 20 20 1 0 0 14200SMALL 14201USER_CHARGES 14202@<TRIPOS>ATOM 14203 1 C1 4.9443 -1.6286 8.4086 C.2 1 UNCH -0.1742 14204 2 C2 5.1435 -2.4380 9.4491 C.2 1 UNCH -0.2882 14205 3 C3 5.3426 -1.6309 10.6984 C.3 1 UNCH 0.2372 14206 4 C4 4.6992 -1.8470 6.9710 C.3 1 UNCH 0.1382 14207 5 C5 6.7397 -1.7870 11.2853 C.3 1 UNCH 0.0000 14208 6 C6 4.2337 -1.8436 11.7211 C.3 1 UNCH 0.0000 14209 7 N1 5.2185 -0.2492 10.1641 N.2 1 UNCH 0.5340 14210 8 N2 4.9948 -0.2650 8.8763 N.2 1 UNCH 0.6690 14211 9 O1 5.3182 0.8074 10.8745 O.3 1 UNCH -0.6330 14212 10 O2 4.8515 0.7991 8.1902 O.3 1 UNCH -0.6330 14213 11 H21 5.1608 -3.5190 9.4082 H 1 UNCH 0.1500 14214 12 H41 4.6824 -2.9161 6.7354 H 1 UNCH 0.0000 14215 13 H42 3.7351 -1.4242 6.6712 H 1 UNCH 0.0000 14216 14 H43 5.4860 -1.3846 6.3667 H 1 UNCH 0.0000 14217 15 H51 6.8929 -1.1143 12.1369 H 1 UNCH 0.0000 14218 16 H52 7.5182 -1.5584 10.5475 H 1 UNCH 0.0000 14219 17 H53 6.9044 -2.8118 11.6368 H 1 UNCH 0.0000 14220 18 H61 4.3476 -1.1717 12.5796 H 1 UNCH 0.0000 14221 19 H62 4.2423 -2.8719 12.0997 H 1 UNCH 0.0000 14222 20 H63 3.2427 -1.6549 11.2911 H 1 UNCH 0.0000 14223@<TRIPOS>BOND 14224 1 1 8 1 14225 2 1 4 1 14226 3 1 2 2 14227 4 2 11 1 14228 5 2 3 1 14229 6 3 7 1 14230 7 3 6 1 14231 8 3 5 1 14232 9 4 14 1 14233 10 4 13 1 14234 11 4 12 1 14235 12 5 17 1 14236 13 5 16 1 14237 14 5 15 1 14238 15 6 20 1 14239 16 6 19 1 14240 17 6 18 1 14241 18 7 9 1 14242 19 7 8 2 14243 20 8 10 1 14244@<TRIPOS>SUBSTRUCTURE 14245 1 UNCH 1 14246@<TRIPOS>COMMENT 14247COMMENT 3,5,5-TRIMETHYL-3-PYRAZOLINE N,N'-DIOXIDE 14248@<TRIPOS>MOLECULE 14249DUTHIJ 14250 32 34 1 0 0 14251SMALL 14252USER_CHARGES 14253@<TRIPOS>ATOM 14254 1 C2 6.5864 0.0659 12.8160 C.2 1 DUTH 0.0825 14255 2 C3 6.5342 -1.1560 12.1462 C.2 1 DUTH -0.1500 14256 3 C4 7.1955 -1.3084 10.9266 C.2 1 DUTH -0.1500 14257 4 C5 7.9079 -0.2409 10.3795 C.2 1 DUTH -0.1500 14258 5 C6 7.9693 0.9780 11.0557 C.2 1 DUTH -0.1500 14259 6 C7 7.3213 1.1262 12.2800 C.2 1 DUTH 0.0825 14260 7 C9 7.0531 2.2814 14.2684 C.3 1 DUTH 0.2800 14261 8 C10 5.7434 1.4970 14.4637 C.3 1 DUTH 0.6650 14262 9 C11 5.4797 1.4379 15.9522 C.2 1 DUTH 0.6038 14263 10 C13 4.7045 2.0304 18.0266 C.3 1 DUTH 0.4895 14264 11 C14 5.4171 0.6667 18.1095 C.3 1 DUTH 0.4895 14265 12 C17 3.4945 1.4538 13.6148 C.3 1 DUTH 0.2800 14266 13 O1 5.8911 0.1466 13.9936 O.3 1 DUTH -0.3625 14267 14 O8 7.4451 2.3424 12.8947 O.3 1 DUTH -0.3625 14268 15 O16 4.6639 2.2306 13.8478 O.3 1 DUTH -0.5600 14269 16 N12 4.8264 2.3854 16.6063 N.3 1 DUTH -0.7939 14270 17 N15 5.8492 0.4289 16.7244 N.2 1 DUTH -0.7939 14271 18 H3 5.9702 -1.9891 12.5566 H 1 DUTH 0.1500 14272 19 H4 7.1507 -2.2572 10.3960 H 1 DUTH 0.1500 14273 20 H5 8.4172 -0.3584 9.4253 H 1 DUTH 0.1500 14274 21 H6 8.5293 1.8066 10.6292 H 1 DUTH 0.1500 14275 22 H91 6.9352 3.3155 14.6117 H 1 DUTH 0.0000 14276 23 H92 7.8772 1.8320 14.8382 H 1 DUTH 0.0000 14277 24 H12 4.4575 3.1864 16.0965 H 1 DUTH 0.4500 14278 25 H131 5.1993 2.7896 18.6380 H 1 DUTH 0.0000 14279 26 H132 3.6477 1.9571 18.2964 H 1 DUTH 0.0000 14280 27 H141 6.2913 0.6999 18.7650 H 1 DUTH 0.0000 14281 28 H142 4.7390 -0.1313 18.4233 H 1 DUTH 0.0000 14282 29 H15 6.3199 -0.3779 16.3203 H 1 DUTH 0.4500 14283 30 H171 3.1628 0.9551 14.5301 H 1 DUTH 0.0000 14284 31 H172 3.6699 0.7193 12.8240 H 1 DUTH 0.0000 14285 32 H173 2.7012 2.1282 13.2809 H 1 DUTH 0.0000 14286@<TRIPOS>BOND 14287 1 1 13 1 14288 2 1 6 1 14289 3 1 2 2 14290 4 2 18 1 14291 5 2 3 1 14292 6 3 19 1 14293 7 3 4 2 14294 8 4 20 1 14295 9 4 5 1 14296 10 5 21 1 14297 11 5 6 2 14298 12 6 14 1 14299 13 7 23 1 14300 14 7 22 1 14301 15 7 14 1 14302 16 7 8 1 14303 17 8 15 1 14304 18 8 13 1 14305 19 8 9 1 14306 20 9 17 2 14307 21 9 16 am 14308 22 10 26 1 14309 23 10 25 1 14310 24 10 16 1 14311 25 10 11 1 14312 26 11 28 1 14313 27 11 27 1 14314 28 11 17 1 14315 29 12 32 1 14316 30 12 31 1 14317 31 12 30 1 14318 32 12 15 1 14319 33 16 24 1 14320 34 17 29 1 14321@<TRIPOS>SUBSTRUCTURE 14322 1 DUTH 1 14323@<TRIPOS>COMMENT 14324COMMENT (+)-2-(2-(2-METHOXY-1,4-BENZODIOXAN))-2-IMIDAZOLINE HYDROBR 14325@<TRIPOS>MOLECULE 14326DUVHUX10 14327 23 24 1 0 0 14328SMALL 14329USER_CHARGES 14330@<TRIPOS>ATOM 14331 1 S1 1.2400 0.9608 1.9737 S.3 1 UNCH -0.1010 14332 2 S2 0.1507 -0.6942 2.4054 S.3 1 UNCH -0.1410 14333 3 S3 1.0543 -3.4415 1.6502 S.2 1 UNCH -0.3800 14334 4 N1 4.1420 2.7321 -2.2700 N.2 1 UNCH -0.6200 14335 5 N2 3.8133 5.5472 -2.3071 N.2 1 UNCH -0.6200 14336 6 C1 3.2817 3.3569 -1.4275 C.2 1 UNCH 0.3384 14337 7 C2 3.1292 4.7418 -1.4560 C.2 1 UNCH 0.1600 14338 8 C3 4.6661 4.9094 -3.1377 C.2 1 UNCH 0.1600 14339 9 C4 4.8262 3.5348 -3.1191 C.2 1 UNCH 0.1600 14340 10 C5 2.5141 2.5281 -0.4859 C.2 1 UNCH -0.1784 14341 11 C6 2.6327 1.1899 -0.4021 C.2 1 UNCH -0.1500 14342 12 C7 1.0836 -1.7851 1.3915 C.2 1 UNCH 0.5066 14343 13 C8 1.8246 -1.0387 0.3198 C.2 1 UNCH -0.1238 14344 14 C9 1.9126 0.2986 0.5029 C.2 1 UNCH 0.1010 14345 15 C10 2.3490 -1.8231 -0.8492 C.3 1 UNCH 0.1382 14346 16 H2 2.4455 5.2557 -0.7888 H 1 UNCH 0.1500 14347 17 H3 5.2224 5.5369 -3.8247 H 1 UNCH 0.1500 14348 18 H4 5.5149 3.0368 -3.7920 H 1 UNCH 0.1500 14349 19 H5 1.8206 3.0707 0.1489 H 1 UNCH 0.1500 14350 20 H6 3.3412 0.7095 -1.0753 H 1 UNCH 0.1500 14351 21 H101 2.6327 -1.1950 -1.6975 H 1 UNCH 0.0000 14352 22 H102 1.5845 -2.5077 -1.2323 H 1 UNCH 0.0000 14353 23 H103 3.2284 -2.4055 -0.5560 H 1 UNCH 0.0000 14354@<TRIPOS>BOND 14355 1 1 2 1 14356 2 1 14 1 14357 3 2 12 1 14358 4 3 12 2 14359 5 4 6 2 14360 6 4 9 1 14361 7 5 7 2 14362 8 5 8 1 14363 9 6 7 1 14364 10 6 10 1 14365 11 7 16 1 14366 12 8 9 2 14367 13 8 17 1 14368 14 9 18 1 14369 15 10 11 2 14370 16 10 19 1 14371 17 11 14 1 14372 18 11 20 1 14373 19 12 13 1 14374 20 13 14 2 14375 21 13 15 1 14376 22 15 21 1 14377 23 15 22 1 14378 24 15 23 1 14379@<TRIPOS>SUBSTRUCTURE 14380 1 UNCH 1 14381@<TRIPOS>COMMENT 14382COMMENT 4-METHYL-5-(2-(2-PYRAZINYL)VINYL)-3H-1,2-DITHIOLE-3-THIONE 14383@<TRIPOS>MOLECULE 14384DUVXIB 14385 17 18 1 0 0 14386SMALL 14387USER_CHARGES 14388@<TRIPOS>ATOM 14389 1 N1 2.8266 1.4406 7.8138 N.3 1 DUVX -0.4900 14390 2 C2 3.0248 1.8898 9.1065 C.2 1 DUVX 0.6900 14391 3 N3 2.5268 1.1035 10.1391 N.3 1 DUVX -0.4231 14392 4 C4 1.8684 -0.0710 9.8177 C.2 1 DUVX 0.3518 14393 5 C5 1.6853 -0.4963 8.4948 C.2 1 DUVX 0.2028 14394 6 C6 2.1862 0.2895 7.3940 C.2 1 DUVX 0.7160 14395 7 N7 1.0196 -1.6596 8.4744 N.2 1 DUVX -0.7068 14396 8 N8 0.8381 -1.8709 9.7922 N.3 1 DUVX 0.5660 14397 9 N9 1.3231 -0.9554 10.6562 N.2 1 DUVX -0.7068 14398 10 O2 3.6245 2.9500 9.2790 O.2 1 DUVX -0.5700 14399 11 C3 2.6955 1.5086 11.5223 C.3 1 DUVX 0.3001 14400 12 O6 2.0781 0.0057 6.2054 O.2 1 DUVX -0.5700 14401 13 H1 3.1976 2.0294 7.0834 H 1 DUVX 0.3700 14402 14 H13 3.2616 0.7379 12.0548 H 1 DUVX 0.0000 14403 15 H23 3.2349 2.4562 11.6028 H 1 DUVX 0.0000 14404 16 H33 1.7101 1.6271 11.9836 H 1 DUVX 0.0000 14405 17 H8 0.3482 -2.6989 10.1260 H 1 DUVX 0.2700 14406@<TRIPOS>BOND 14407 1 1 13 1 14408 2 1 6 am 14409 3 1 2 am 14410 4 2 10 2 14411 5 2 3 am 14412 6 3 11 1 14413 7 3 4 am 14414 8 4 9 2 14415 9 4 5 1 14416 10 5 7 2 14417 11 5 6 1 14418 12 6 12 2 14419 13 7 8 1 14420 14 8 17 1 14421 15 8 9 1 14422 16 11 16 1 14423 17 11 15 1 14424 18 11 14 1 14425@<TRIPOS>SUBSTRUCTURE 14426 1 DUVX 1 14427@<TRIPOS>COMMENT 14428COMMENT 3-METHYL-8-AZAXANTHINE MONOHYDRATE (ANTIALLERGIC AGENT) 14429@<TRIPOS>MOLECULE 14430DUWGAD 14431 22 22 1 0 0 14432SMALL 14433USER_CHARGES 14434@<TRIPOS>ATOM 14435 1 P1 5.9782 5.2218 1.6921 P 1 DUWG 0.6712 14436 2 CL1 6.3596 3.1580 1.7211 CL 1 DUWG -0.2112 14437 3 N1 7.4836 5.9917 1.5839 N.3 1 DUWG -0.6510 14438 4 C11 7.7136 6.9166 0.4843 C.3 1 DUWG 0.2700 14439 5 C2 8.0554 6.4519 2.8402 C.3 1 DUWG 0.2700 14440 6 C3 7.4039 5.6075 3.9236 C.3 1 DUWG 0.5030 14441 7 N4 5.9405 5.4542 3.5118 N.3 1 DUWG -0.8580 14442 8 C41 5.1434 6.7368 3.7723 C.3 1 DUWG 0.5030 14443 9 C42 5.2586 4.3329 4.2742 C.3 1 DUWG 0.5030 14444 10 H111 8.7729 7.1924 0.4258 H 1 DUWG 0.0000 14445 11 H112 7.1278 7.8366 0.5962 H 1 DUWG 0.0000 14446 12 H113 7.4592 6.4628 -0.4810 H 1 DUWG 0.0000 14447 13 H21 9.1435 6.3264 2.8566 H 1 DUWG 0.0000 14448 14 H22 7.8411 7.5134 3.0175 H 1 DUWG 0.0000 14449 15 H31 7.4412 6.0770 4.9123 H 1 DUWG 0.0000 14450 16 H32 7.8521 4.6075 3.9796 H 1 DUWG 0.0000 14451 17 H411 5.1931 6.9521 4.8447 H 1 DUWG 0.0000 14452 18 H412 4.1016 6.5710 3.4762 H 1 DUWG 0.0000 14453 19 H413 5.5709 7.5753 3.2140 H 1 DUWG 0.0000 14454 20 H421 5.8956 3.4452 4.3000 H 1 DUWG 0.0000 14455 21 H422 5.1149 4.6692 5.3069 H 1 DUWG 0.0000 14456 22 H423 4.2858 4.1225 3.8184 H 1 DUWG 0.0000 14457@<TRIPOS>BOND 14458 1 1 7 1 14459 2 1 3 1 14460 3 1 2 1 14461 4 3 5 1 14462 5 3 4 1 14463 6 4 12 1 14464 7 4 11 1 14465 8 4 10 1 14466 9 5 14 1 14467 10 5 13 1 14468 11 5 6 1 14469 12 6 16 1 14470 13 6 15 1 14471 14 6 7 1 14472 15 7 9 1 14473 16 7 8 1 14474 17 8 19 1 14475 18 8 18 1 14476 19 8 17 1 14477 20 9 22 1 14478 21 9 21 1 14479 22 9 20 1 14480@<TRIPOS>SUBSTRUCTURE 14481 1 DUWG 1 14482@<TRIPOS>COMMENT 14483COMMENT 2-CHLORO-1,3,3-TRIMETHYL-1,3,2-DIAZAPHOSPHOLIDINIUM CHLORID 14484@<TRIPOS>MOLECULE 14485DUWKUB 14486 21 21 1 0 0 14487SMALL 14488USER_CHARGES 14489@<TRIPOS>ATOM 14490 1 CL1 9.5649 -2.8192 1.3687 CL 1 UNCH -0.2900 14491 2 CL2 7.1066 -2.9116 -0.1980 CL 1 UNCH -0.2900 14492 3 CL3 7.7382 -5.0424 1.7087 CL 1 UNCH -0.2900 14493 4 O1 7.1290 1.9940 1.8462 O.3 1 UNCH 0.2418 14494 5 C4 5.8950 0.2221 1.8437 C.2 1 UNCH 0.3718 14495 6 O9 5.4380 -2.2295 3.9999 O.3 1 UNCH -0.2170 14496 7 N6 7.6337 -1.2813 2.9215 N.3 1 UNCH -0.5330 14497 8 N5 5.8828 1.5047 1.4903 N.2 1 UNCH -0.4097 14498 9 N2 7.9178 1.0062 2.4159 N.2 1 UNCH -0.4097 14499 10 C3 7.1619 -0.0954 2.4298 C.2 1 UNCH 0.3718 14500 11 C7 7.0754 -2.4834 2.4786 C.2 1 UNCH 0.4390 14501 12 N8 5.9527 -2.9892 2.9363 N.2 1 UNCH -0.5130 14502 13 C11 7.8364 -3.2948 1.3762 C.3 1 UNCH 0.9310 14503 14 N12 4.8551 -0.6180 1.6510 N.3 1 UNCH -0.8830 14504 15 C10 4.4123 -2.9825 4.6405 C.3 1 UNCH 0.2800 14505 16 H101 4.0129 -2.3884 5.4664 H 1 UNCH 0.0000 14506 17 H102 4.8223 -3.9149 5.0403 H 1 UNCH 0.0000 14507 18 H103 3.6040 -3.1963 3.9347 H 1 UNCH 0.0000 14508 19 H122 4.7867 -1.4373 2.2598 H 1 UNCH 0.4000 14509 20 H121 3.9515 -0.1908 1.4761 H 1 UNCH 0.4000 14510 21 H6 8.6522 -1.2742 2.9280 H 1 UNCH 0.4000 14511@<TRIPOS>BOND 14512 1 1 13 1 14513 2 2 13 1 14514 3 3 13 1 14515 4 4 8 1 14516 5 4 9 1 14517 6 5 8 2 14518 7 5 10 1 14519 8 5 14 am 14520 9 6 12 1 14521 10 6 15 1 14522 11 7 10 am 14523 12 7 11 am 14524 13 7 21 1 14525 14 9 10 2 14526 15 11 12 2 14527 16 11 13 1 14528 17 14 19 1 14529 18 14 20 1 14530 19 15 16 1 14531 20 15 17 1 14532 21 15 18 1 14533@<TRIPOS>SUBSTRUCTURE 14534 1 UNCH 1 14535@<TRIPOS>COMMENT 14536COMMENT N-(4-AMINO-3-FURAZANYL)-2,2,2-TRICHLORO-N'-METHOXYACETAMIDI 14537@<TRIPOS>MOLECULE 14538DUWRIW 14539 22 22 1 0 0 14540SMALL 14541USER_CHARGES 14542@<TRIPOS>ATOM 14543 1 C1 0.0245 3.8068 10.6757 C.2 1 UNCH 0.2811 14544 2 N1 -0.8465 3.5879 11.8348 N.2 1 UNCH 0.8356 14545 3 O1 -0.3178 3.1930 12.8857 O.3 1 UNCH -0.5200 14546 4 O2 -2.0612 3.7991 11.7011 O.2 1 UNCH -0.5200 14547 5 C2 1.3060 3.4258 10.6918 C.2 1 UNCH -0.2882 14548 6 C3 2.1820 3.6775 9.5166 C.3 1 UNCH 0.4182 14549 7 O3 2.5629 2.4219 8.9693 O.3 1 UNCH -0.6800 14550 8 C4 1.5184 4.5779 8.4529 C.3 1 UNCH 0.2800 14551 9 O4 1.7607 5.9594 8.7816 O.3 1 UNCH -0.6800 14552 10 C5 -0.0112 4.3804 8.3721 C.3 1 UNCH 0.2800 14553 11 O5 -0.6712 4.3910 9.6539 O.3 1 UNCH -0.3567 14554 12 C6 -0.4488 3.1329 7.5854 C.3 1 UNCH 0.2800 14555 13 O6 0.1298 1.9342 8.1008 O.3 1 UNCH -0.6800 14556 14 H2 1.7511 2.9395 11.5544 H 1 UNCH 0.1500 14557 15 H3 3.1010 4.1576 9.8721 H 1 UNCH 0.0000 14558 16 H30 1.7359 1.9766 8.6803 H 1 UNCH 0.4000 14559 17 H4 1.9627 4.4059 7.4655 H 1 UNCH 0.0000 14560 18 H40 2.7221 6.1098 8.7339 H 1 UNCH 0.4000 14561 19 H5 -0.4327 5.2453 7.8435 H 1 UNCH 0.0000 14562 20 H61 -1.5375 3.0244 7.6373 H 1 UNCH 0.0000 14563 21 H62 -0.1500 3.2217 6.5362 H 1 UNCH 0.0000 14564 22 H60 -0.3673 1.1941 7.7001 H 1 UNCH 0.4000 14565@<TRIPOS>BOND 14566 1 1 2 1 14567 2 1 5 2 14568 3 1 11 1 14569 4 2 3 1 14570 5 2 4 2 14571 6 5 6 1 14572 7 5 14 1 14573 8 6 7 1 14574 9 6 8 1 14575 10 6 15 1 14576 11 7 16 1 14577 12 8 9 1 14578 13 8 10 1 14579 14 8 17 1 14580 15 9 18 1 14581 16 10 11 1 14582 17 10 12 1 14583 18 10 19 1 14584 19 12 13 1 14585 20 12 20 1 14586 21 12 21 1 14587 22 13 22 1 14588@<TRIPOS>SUBSTRUCTURE 14589 1 UNCH 1 14590@<TRIPOS>COMMENT 14591COMMENT 1,2-DIDEOXY-1-NITRO-D-ARABINO-HEX-1-ENOPYRANOSE (AT 130 DEG 14592@<TRIPOS>MOLECULE 14593DUXTIZ 14594 12 11 1 0 0 14595SMALL 14596USER_CHARGES 14597@<TRIPOS>ATOM 14598 1 C1 2.2081 1.6900 4.5020 C.2 1 UNCH 0.6300 14599 2 N1 2.9468 1.7013 3.3492 N.3 1 UNCH -0.3945 14600 3 O1 2.2859 1.3914 2.1426 O.3 1 UNCH -0.4355 14601 4 O2 1.0372 1.3426 4.5863 O.2 1 UNCH -0.5700 14602 5 H1 3.8728 2.1204 3.2992 H 1 UNCH 0.3700 14603 6 H2 1.3690 1.1983 2.4328 H 1 UNCH 0.4000 14604 7 C1B 2.9785 2.1808 5.7331 C.2 1 UNCH 0.6300 14605 8 N1B 2.2398 2.1694 6.8860 N.3 1 UNCH -0.3945 14606 9 O2B 4.1495 2.5281 5.6488 O.2 1 UNCH -0.5700 14607 10 O1B 2.9007 2.4794 8.0925 O.3 1 UNCH -0.4355 14608 11 H1B 1.3138 1.7503 6.9360 H 1 UNCH 0.3700 14609 12 H2B 3.8177 2.6725 7.8023 H 1 UNCH 0.4000 14610@<TRIPOS>BOND 14611 1 1 2 am 14612 2 1 4 2 14613 3 1 7 1 14614 4 2 3 1 14615 5 2 5 1 14616 6 3 6 1 14617 7 7 8 am 14618 8 7 9 2 14619 9 8 10 1 14620 10 8 11 1 14621 11 10 12 1 14622@<TRIPOS>SUBSTRUCTURE 14623 1 UNCH 1 14624@<TRIPOS>COMMENT 14625COMMENT OXALYLHYDROXAMIC ACID 14626@<TRIPOS>MOLECULE 14627DUXWUO 14628 29 30 1 0 0 14629SMALL 14630USER_CHARGES 14631@<TRIPOS>ATOM 14632 1 S1 5.6196 2.4016 20.2015 S.3 1 UNCH -0.3710 14633 2 C2 5.0060 3.8291 19.2508 C.3 1 UNCH 0.6736 14634 3 N3 5.1648 3.4405 17.8514 N.3 1 UNCH -0.2981 14635 4 N4 5.8554 2.2688 17.5984 N.2 1 UNCH -0.5120 14636 5 C5 6.1637 1.6868 18.7144 C.2 1 UNCH 0.6870 14637 6 C6 5.7637 5.0934 19.6155 C.2 1 UNCH -0.1435 14638 7 C7 5.1348 6.0797 20.3941 C.2 1 UNCH -0.1500 14639 8 C8 5.8135 7.2456 20.7545 C.2 1 UNCH -0.1500 14640 9 C9 7.1306 7.4417 20.3464 C.2 1 UNCH -0.1500 14641 10 C10 7.7713 6.4736 19.5772 C.2 1 UNCH -0.1500 14642 11 C11 7.0949 5.3074 19.2141 C.2 1 UNCH -0.1500 14643 12 C12 4.5228 4.1357 16.8401 C.2 1 UNCH 0.5690 14644 13 C13 4.7783 3.6332 15.4419 C.3 1 UNCH 0.0610 14645 14 O14 3.7724 5.0881 17.0498 O.2 1 UNCH -0.5700 14646 15 S15 7.0556 0.1397 18.8486 S.2 1 UNCH 0.2105 14647 16 O16 8.1665 0.3778 19.8313 O.2 1 UNCH -0.5000 14648 17 C17 7.7784 0.1680 17.1942 C.3 1 UNCH 0.1935 14649 18 H2 3.9343 3.9525 19.4453 H 1 UNCH 0.0000 14650 19 H7 4.1051 5.9511 20.7223 H 1 UNCH 0.1500 14651 20 H8 5.3127 8.0022 21.3533 H 1 UNCH 0.1500 14652 21 H9 7.6577 8.3496 20.6278 H 1 UNCH 0.1500 14653 22 H10 8.8000 6.6256 19.2605 H 1 UNCH 0.1500 14654 23 H11 7.6198 4.5658 18.6156 H 1 UNCH 0.1500 14655 24 H131 4.3274 2.6458 15.3121 H 1 UNCH 0.0000 14656 25 H132 5.8530 3.5877 15.2448 H 1 UNCH 0.0000 14657 26 H133 4.3284 4.3222 14.7210 H 1 UNCH 0.0000 14658 27 H171 8.4588 -0.6823 17.1013 H 1 UNCH 0.0000 14659 28 H172 6.9911 0.0732 16.4425 H 1 UNCH 0.0000 14660 29 H173 8.3418 1.0921 17.0424 H 1 UNCH 0.0000 14661@<TRIPOS>BOND 14662 1 1 2 1 14663 2 1 5 1 14664 3 2 3 1 14665 4 2 6 1 14666 5 2 18 1 14667 6 3 4 1 14668 7 3 12 am 14669 8 4 5 2 14670 9 5 15 1 14671 10 6 7 2 14672 11 6 11 1 14673 12 7 8 1 14674 13 7 19 1 14675 14 8 9 2 14676 15 8 20 1 14677 16 9 10 1 14678 17 9 21 1 14679 18 10 11 2 14680 19 10 22 1 14681 20 11 23 1 14682 21 12 13 1 14683 22 12 14 2 14684 23 13 24 1 14685 24 13 25 1 14686 25 13 26 1 14687 26 15 16 2 14688 27 15 17 1 14689 28 17 27 1 14690 29 17 28 1 14691 30 17 29 1 14692@<TRIPOS>SUBSTRUCTURE 14693 1 UNCH 1 14694@<TRIPOS>COMMENT 14695COMMENT (2S*)-3-ACETYL-5-((R*)-METHYLSULFINYL)-2-PHENYL-2,3-DIHYDRO 14696@<TRIPOS>MOLECULE 14697DUXXAV 14698 30 31 1 0 0 14699SMALL 14700USER_CHARGES 14701@<TRIPOS>ATOM 14702 1 S1 9.5446 15.7067 4.1449 S.2 1 UNCH 0.2105 14703 2 C2 10.7383 15.9551 5.4985 C.3 1 UNCH 0.6371 14704 3 N3 10.0201 16.7526 6.4843 N.3 1 UNCH -0.2981 14705 4 N4 8.8587 17.3761 6.0951 N.2 1 UNCH -0.5120 14706 5 C5 8.5059 16.9726 4.9126 C.2 1 UNCH 0.6420 14707 6 C6 11.9988 16.6153 4.9681 C.2 1 UNCH -0.1435 14708 7 C7 13.1139 15.8176 4.6582 C.2 1 UNCH -0.1500 14709 8 C8 14.2772 16.3875 4.1379 C.2 1 UNCH -0.1500 14710 9 C9 14.3425 17.7604 3.9151 C.2 1 UNCH -0.1500 14711 10 C10 13.2461 18.5658 4.2126 C.2 1 UNCH -0.1500 14712 11 C11 12.0810 17.9994 4.7335 C.2 1 UNCH -0.1500 14713 12 C12 10.4866 16.8418 7.7865 C.2 1 UNCH 0.5690 14714 13 C13 9.6782 17.7149 8.7123 C.3 1 UNCH 0.0610 14715 14 O14 11.4864 16.2431 8.1813 O.2 1 UNCH -0.5700 14716 15 S15 7.0269 17.7044 4.1692 S.2 1 UNCH 0.2105 14717 16 O16 7.3004 17.7260 2.6924 O.2 1 UNCH -0.5000 14718 17 C17 5.9745 16.2730 4.5055 C.3 1 UNCH 0.1935 14719 18 O18 8.8056 14.4186 4.3948 O.2 1 UNCH -0.5000 14720 19 H2 10.9713 14.9804 5.9427 H 1 UNCH 0.0000 14721 20 H11 11.2435 18.6571 4.9575 H 1 UNCH 0.1500 14722 21 H10 13.2995 19.6381 4.0403 H 1 UNCH 0.1500 14723 22 H9 15.2498 18.2033 3.5121 H 1 UNCH 0.1500 14724 23 H8 15.1346 15.7592 3.9086 H 1 UNCH 0.1500 14725 24 H7 13.0890 14.7417 4.8252 H 1 UNCH 0.1500 14726 25 H131 9.6223 18.7333 8.3182 H 1 UNCH 0.0000 14727 26 H132 8.6741 17.3006 8.8369 H 1 UNCH 0.0000 14728 27 H133 10.1636 17.7519 9.6921 H 1 UNCH 0.0000 14729 28 H171 4.9605 16.5068 4.1721 H 1 UNCH 0.0000 14730 29 H172 6.3340 15.3990 3.9588 H 1 UNCH 0.0000 14731 30 H173 5.9604 16.0692 5.5789 H 1 UNCH 0.0000 14732@<TRIPOS>BOND 14733 1 1 2 1 14734 2 1 5 1 14735 3 1 18 2 14736 4 2 3 1 14737 5 2 6 1 14738 6 2 19 1 14739 7 3 4 1 14740 8 3 12 am 14741 9 4 5 2 14742 10 5 15 1 14743 11 6 7 2 14744 12 6 11 1 14745 13 7 8 1 14746 14 7 24 1 14747 15 8 9 2 14748 16 8 23 1 14749 17 9 10 1 14750 18 9 22 1 14751 19 10 11 2 14752 20 10 21 1 14753 21 11 20 1 14754 22 12 13 1 14755 23 12 14 2 14756 24 13 25 1 14757 25 13 26 1 14758 26 13 27 1 14759 27 15 16 2 14760 28 15 17 1 14761 29 17 28 1 14762 30 17 29 1 14763 31 17 30 1 14764@<TRIPOS>SUBSTRUCTURE 14765 1 UNCH 1 14766@<TRIPOS>COMMENT 14767COMMENT (1R*,2S*)-3-ACETYL-5-((S*)-METHYLSULFINYL)-2-PHENYL-2,3-DIH 14768@<TRIPOS>MOLECULE 14769DUYNOA 14770 38 40 1 0 0 14771SMALL 14772USER_CHARGES 14773@<TRIPOS>ATOM 14774 1 C1 1.8410 10.6773 2.1527 C.3 1 UNCH 0.5500 14775 2 O2 1.6007 11.2104 0.8460 O.3 1 UNCH -0.5600 14776 3 C3 2.4721 12.3166 0.5495 C.3 1 UNCH 0.5500 14777 4 N4 3.9081 11.9512 0.6404 N.3 1 UNCH -0.5400 14778 5 C5 4.1701 11.3260 1.9743 C.3 1 UNCH 0.5400 14779 6 C6 3.9384 12.4367 3.0419 C.3 1 UNCH 0.0000 14780 7 C7 2.4927 12.9531 2.9842 C.3 1 UNCH 0.0000 14781 8 C8 1.5704 11.7553 3.2253 C.3 1 UNCH 0.0000 14782 9 N9 3.2404 10.1853 2.2613 N.3 1 UNCH -0.5400 14783 10 C10 2.2125 13.4586 1.5606 C.3 1 UNCH 0.0000 14784 11 C11 0.8173 9.5495 2.3834 C.3 1 UNCH 0.0000 14785 12 C31 2.0886 12.8330 -0.8469 C.3 1 UNCH 0.0000 14786 13 N41 4.3273 11.0942 -0.4772 N.3 1 UNCH -0.7200 14787 14 C51 5.6461 10.8892 2.1353 C.3 1 UNCH 0.0000 14788 15 C71 2.2564 14.0526 4.0183 C.3 1 UNCH 0.0000 14789 16 N91 3.4658 9.0451 1.3317 N.3 1 UNCH -0.7200 14790 17 H411 5.3243 11.2292 -0.6563 H 1 UNCH 0.3600 14791 18 H412 4.2527 10.1140 -0.1787 H 1 UNCH 0.3600 14792 19 H911 3.2091 8.1731 1.8016 H 1 UNCH 0.3600 14793 20 H912 2.8047 9.1277 0.5465 H 1 UNCH 0.3600 14794 21 H61 4.6369 13.2696 2.8777 H 1 UNCH 0.0000 14795 22 H62 4.1553 12.0463 4.0464 H 1 UNCH 0.0000 14796 23 H81 1.7208 11.3452 4.2330 H 1 UNCH 0.0000 14797 24 H82 0.5254 12.0892 3.1657 H 1 UNCH 0.0000 14798 25 H101 2.8393 14.3306 1.3301 H 1 UNCH 0.0000 14799 26 H102 1.1661 13.7865 1.4942 H 1 UNCH 0.0000 14800 27 H111 0.9790 9.0456 3.3425 H 1 UNCH 0.0000 14801 28 H112 0.8385 8.8005 1.5843 H 1 UNCH 0.0000 14802 29 H113 -0.2036 9.9506 2.3770 H 1 UNCH 0.0000 14803 30 H311 2.7286 13.6632 -1.1646 H 1 UNCH 0.0000 14804 31 H312 1.0488 13.1816 -0.8556 H 1 UNCH 0.0000 14805 32 H313 2.1390 12.0393 -1.6010 H 1 UNCH 0.0000 14806 33 H711 2.9167 14.9087 3.8417 H 1 UNCH 0.0000 14807 34 H712 2.4465 13.6877 5.0336 H 1 UNCH 0.0000 14808 35 H713 1.2230 14.4146 3.9817 H 1 UNCH 0.0000 14809 36 H511 6.3253 11.7332 1.9649 H 1 UNCH 0.0000 14810 37 H512 5.9380 10.0934 1.4419 H 1 UNCH 0.0000 14811 38 H513 5.8353 10.5167 3.1494 H 1 UNCH 0.0000 14812@<TRIPOS>BOND 14813 1 1 2 1 14814 2 1 8 1 14815 3 1 9 1 14816 4 1 11 1 14817 5 2 3 1 14818 6 3 4 1 14819 7 3 10 1 14820 8 3 12 1 14821 9 4 5 1 14822 10 4 13 1 14823 11 5 6 1 14824 12 5 9 1 14825 13 5 14 1 14826 14 6 7 1 14827 15 6 21 1 14828 16 6 22 1 14829 17 7 8 1 14830 18 7 10 1 14831 19 7 15 1 14832 20 8 23 1 14833 21 8 24 1 14834 22 9 16 1 14835 23 10 25 1 14836 24 10 26 1 14837 25 11 27 1 14838 26 11 28 1 14839 27 11 29 1 14840 28 12 30 1 14841 29 12 31 1 14842 30 12 32 1 14843 31 13 17 1 14844 32 13 18 1 14845 33 14 36 1 14846 34 14 37 1 14847 35 14 38 1 14848 36 15 33 1 14849 37 15 34 1 14850 38 15 35 1 14851 39 16 19 1 14852 40 16 20 1 14853@<TRIPOS>SUBSTRUCTURE 14854 1 UNCH 1 14855@<TRIPOS>COMMENT 14856COMMENT 4,9-DIAMINO-1,3,5,7-TETRAMETHYL-2,4,9-OXADIAZA-ADAMANTANE 14857@<TRIPOS>MOLECULE 14858DUYPES 14859 47 48 1 0 0 14860SMALL 14861USER_CHARGES 14862@<TRIPOS>ATOM 14863 1 O4 9.9586 -2.3766 -0.3618 O.3 1 DUYP -0.2147 14864 2 O5 8.7303 1.3628 -2.0850 O.2 1 DUYP -0.5700 14865 3 N1 12.1216 -2.9230 0.0257 N.2 1 DUYP -0.8334 14866 4 N2 10.8227 -1.6093 1.6043 N.3 1 DUYP -0.8334 14867 5 C2 12.0457 -3.6625 -1.2635 C.3 1 DUYP 0.4895 14868 6 C3 13.3931 -3.0318 0.7502 C.3 1 DUYP 0.4895 14869 7 C4 11.8507 -1.2806 2.5994 C.3 1 DUYP 0.4895 14870 8 C5 9.4524 -1.1381 1.9466 C.3 1 DUYP 0.4895 14871 9 C6 11.0181 -2.2923 0.4633 C.2 1 DUYP 0.8468 14872 10 C7 9.6261 -1.3458 -1.2404 C.2 1 DUYP 0.0483 14873 11 C8 10.3367 -0.2108 -1.3867 C.2 1 DUYP -0.1356 14874 12 C9 9.8687 0.9306 -2.2169 C.2 1 DUYP 0.4694 14875 13 C10 8.4202 -1.6654 -2.0267 C.2 1 DUYP 0.0284 14876 14 C11 8.4978 -1.8251 -3.4185 C.2 1 DUYP -0.1500 14877 15 C12 7.3608 -2.1607 -4.1566 C.2 1 DUYP -0.1500 14878 16 C13 6.1400 -2.3460 -3.5117 C.2 1 DUYP -0.1500 14879 17 C14 6.0530 -2.1959 -2.1293 C.2 1 DUYP -0.1500 14880 18 C15 7.1884 -1.8599 -1.3885 C.2 1 DUYP -0.1500 14881 19 C16 10.8494 1.5865 -3.1241 C.2 1 DUYP 0.0862 14882 20 C17 10.5301 2.8512 -3.6358 C.2 1 DUYP -0.1500 14883 21 C18 11.4137 3.5079 -4.4937 C.2 1 DUYP -0.1500 14884 22 C19 12.6169 2.9027 -4.8509 C.2 1 DUYP -0.1500 14885 23 C20 12.9371 1.6389 -4.3564 C.2 1 DUYP -0.1500 14886 24 C21 12.0561 0.9776 -3.4963 C.2 1 DUYP -0.1500 14887 25 H22 11.9635 -2.9466 -2.0861 H 1 DUYP 0.0000 14888 26 H23 11.1862 -4.3399 -1.2535 H 1 DUYP 0.0000 14889 27 H24 12.9439 -4.2660 -1.4226 H 1 DUYP 0.0000 14890 28 H31 13.8713 -2.0516 0.8030 H 1 DUYP 0.0000 14891 29 H32 14.0851 -3.7036 0.2329 H 1 DUYP 0.0000 14892 30 H33 13.2213 -3.4509 1.7435 H 1 DUYP 0.0000 14893 31 H41 12.1327 -2.1797 3.1513 H 1 DUYP 0.0000 14894 32 H42 11.4700 -0.5465 3.3174 H 1 DUYP 0.0000 14895 33 H43 12.7106 -0.8199 2.1100 H 1 DUYP 0.0000 14896 34 H51 9.3586 -1.0124 3.0300 H 1 DUYP 0.0000 14897 35 H52 9.2676 -0.1777 1.4590 H 1 DUYP 0.0000 14898 36 H53 8.7056 -1.8786 1.6463 H 1 DUYP 0.0000 14899 37 H8 11.2558 -0.0240 -0.8455 H 1 DUYP 0.1500 14900 38 H11 9.4371 -1.6854 -3.9470 H 1 DUYP 0.1500 14901 39 H12 7.4237 -2.2708 -5.2367 H 1 DUYP 0.1500 14902 40 H13 5.2531 -2.5992 -4.0883 H 1 DUYP 0.1500 14903 41 H14 5.0962 -2.3317 -1.6306 H 1 DUYP 0.1500 14904 42 H15 7.0913 -1.7369 -0.3141 H 1 DUYP 0.1500 14905 43 H17 9.5895 3.3324 -3.3712 H 1 DUYP 0.1500 14906 44 H18 11.1594 4.4897 -4.8875 H 1 DUYP 0.1500 14907 45 H19 13.3013 3.4150 -5.5241 H 1 DUYP 0.1500 14908 46 H20 13.8723 1.1687 -4.6523 H 1 DUYP 0.1500 14909 47 H21 12.3266 -0.0139 -3.1494 H 1 DUYP 0.1500 14910@<TRIPOS>BOND 14911 1 1 10 1 14912 2 1 9 1 14913 3 2 12 2 14914 4 3 9 2 14915 5 3 6 1 14916 6 3 5 1 14917 7 4 9 am 14918 8 4 8 1 14919 9 4 7 1 14920 10 5 27 1 14921 11 5 26 1 14922 12 5 25 1 14923 13 6 30 1 14924 14 6 29 1 14925 15 6 28 1 14926 16 7 33 1 14927 17 7 32 1 14928 18 7 31 1 14929 19 8 36 1 14930 20 8 35 1 14931 21 8 34 1 14932 22 10 13 1 14933 23 10 11 2 14934 24 11 37 1 14935 25 11 12 1 14936 26 12 19 1 14937 27 13 18 1 14938 28 13 14 2 14939 29 14 38 1 14940 30 14 15 1 14941 31 15 39 1 14942 32 15 16 2 14943 33 16 40 1 14944 34 16 17 1 14945 35 17 41 1 14946 36 17 18 2 14947 37 18 42 1 14948 38 19 24 1 14949 39 19 20 2 14950 40 20 43 1 14951 41 20 21 1 14952 42 21 44 1 14953 43 21 22 2 14954 44 22 45 1 14955 45 22 23 1 14956 46 23 46 1 14957 47 23 24 2 14958 48 24 47 1 14959@<TRIPOS>SUBSTRUCTURE 14960 1 DUYP 1 14961@<TRIPOS>COMMENT 14962COMMENT N,N,N',N'-TETRAMETHYL-O-((E)-3-OXO-1,3-DIPHENYL-1-PROPENYL) 14963@<TRIPOS>MOLECULE 14964DUYRAQ 14965 35 35 1 0 0 14966SMALL 14967USER_CHARGES 14968@<TRIPOS>ATOM 14969 1 P1 0.4814 -0.1201 11.2351 P 1 UNCH -0.2228 14970 2 P2 2.5682 1.9218 10.5020 P 1 UNCH -0.2228 14971 3 N1 2.0776 -0.3883 11.7398 N.3 1 UNCH -0.4710 14972 4 H1 2.4708 -1.2240 11.2977 H 1 UNCH 0.3600 14973 5 N2 2.9907 0.7033 11.6026 N.3 1 UNCH -0.4710 14974 6 H2 3.2017 1.0941 12.5252 H 1 UNCH 0.3600 14975 7 C1 0.8002 1.4345 10.2922 C.3 1 UNCH 0.3338 14976 8 C2 -0.3399 0.4500 12.8321 C.3 1 UNCH 0.1669 14977 9 C3 -0.4292 -0.7604 13.7874 C.3 1 UNCH 0.0000 14978 10 C4 0.3762 1.5953 13.5598 C.3 1 UNCH 0.0000 14979 11 C5 -1.7793 0.8970 12.4979 C.3 1 UNCH 0.0000 14980 12 C6 3.4161 1.3321 8.9260 C.3 1 UNCH 0.1669 14981 13 C7 3.1150 -0.1189 8.5285 C.3 1 UNCH 0.0000 14982 14 C8 2.9846 2.2629 7.7724 C.3 1 UNCH 0.0000 14983 15 C9 4.9416 1.4848 9.1130 C.3 1 UNCH 0.0000 14984 16 H11 0.1571 2.2476 10.6385 H 1 UNCH 0.0000 14985 17 H12 0.5544 1.2760 9.2391 H 1 UNCH 0.0000 14986 18 H31 -0.9644 -1.6019 13.3309 H 1 UNCH 0.0000 14987 19 H32 -0.9641 -0.4948 14.7070 H 1 UNCH 0.0000 14988 20 H33 0.5633 -1.1204 14.0829 H 1 UNCH 0.0000 14989 21 H41 0.4661 2.4924 12.9399 H 1 UNCH 0.0000 14990 22 H42 1.3786 1.3100 13.8941 H 1 UNCH 0.0000 14991 23 H43 -0.1797 1.8886 14.4589 H 1 UNCH 0.0000 14992 24 H51 -1.7941 1.7718 11.8382 H 1 UNCH 0.0000 14993 25 H52 -2.3258 1.1702 13.4085 H 1 UNCH 0.0000 14994 26 H53 -2.3493 0.1008 12.0037 H 1 UNCH 0.0000 14995 27 H71 2.0468 -0.2955 8.3703 H 1 UNCH 0.0000 14996 28 H72 3.4721 -0.8348 9.2754 H 1 UNCH 0.0000 14997 29 H73 3.6187 -0.3737 7.5878 H 1 UNCH 0.0000 14998 30 H81 3.2082 3.3142 7.9912 H 1 UNCH 0.0000 14999 31 H82 1.9109 2.1897 7.5664 H 1 UNCH 0.0000 15000 32 H83 3.5095 2.0056 6.8446 H 1 UNCH 0.0000 15001 33 H91 5.2207 2.5149 9.3658 H 1 UNCH 0.0000 15002 34 H92 5.4773 1.2186 8.1939 H 1 UNCH 0.0000 15003 35 H93 5.3218 0.8339 9.9091 H 1 UNCH 0.0000 15004@<TRIPOS>BOND 15005 1 1 3 1 15006 2 1 7 1 15007 3 1 8 1 15008 4 2 5 1 15009 5 2 7 1 15010 6 2 12 1 15011 7 3 4 1 15012 8 3 5 1 15013 9 5 6 1 15014 10 7 16 1 15015 11 7 17 1 15016 12 8 9 1 15017 13 8 10 1 15018 14 8 11 1 15019 15 9 18 1 15020 16 9 19 1 15021 17 9 20 1 15022 18 10 21 1 15023 19 10 22 1 15024 20 10 23 1 15025 21 11 24 1 15026 22 11 25 1 15027 23 11 26 1 15028 24 12 13 1 15029 25 12 14 1 15030 26 12 15 1 15031 27 13 27 1 15032 28 13 28 1 15033 29 13 29 1 15034 30 14 30 1 15035 31 14 31 1 15036 32 14 32 1 15037 33 15 33 1 15038 34 15 34 1 15039 35 15 35 1 15040@<TRIPOS>SUBSTRUCTURE 15041 1 UNCH 1 15042@<TRIPOS>COMMENT 15043COMMENT TRANS-3,5-DI-T-BUTYL-1,2,3,5-DIAZADIPHOSPHOLANE 15044@<TRIPOS>MOLECULE 15045FACMIF 15046 27 29 1 0 0 15047SMALL 15048USER_CHARGES 15049@<TRIPOS>ATOM 15050 1 P1 6.6635 2.2234 1.7274 P 1 UNCH -0.2318 15051 2 O1 6.4394 0.2907 4.0968 O.2 1 UNCH -0.5700 15052 3 N1 5.7762 2.3575 3.2399 N.3 1 UNCH -0.1000 15053 4 N2 4.9938 3.4901 3.4134 N.2 1 UNCH -0.5120 15054 5 C1 5.8281 1.3553 4.2109 C.2 1 UNCH 0.5690 15055 6 C2 5.0370 1.6516 5.4623 C.3 1 UNCH 0.0610 15056 7 C3 4.9655 4.2430 2.3481 C.2 1 UNCH 0.3280 15057 8 C4 4.1864 5.5223 2.3291 C.3 1 UNCH 0.0610 15058 9 C5 5.7000 3.8017 1.0866 C.3 1 UNCH 0.2279 15059 10 C6 4.7706 3.2193 -0.0064 C.3 1 UNCH 0.1382 15060 11 C7 4.2328 1.8856 0.5418 C.3 1 UNCH 0.0000 15061 12 C8 5.5706 1.1496 0.6446 C.3 1 UNCH 0.3051 15062 13 C9 6.1470 1.5086 -0.7067 C.2 1 UNCH -0.2882 15063 14 C10 5.6343 2.6800 -1.1269 C.2 1 UNCH -0.2882 15064 15 H21 3.9716 1.7190 5.2257 H 1 UNCH 0.0000 15065 16 H22 5.1815 0.8414 6.1834 H 1 UNCH 0.0000 15066 17 H23 5.3850 2.5818 5.9197 H 1 UNCH 0.0000 15067 18 H41 3.3330 5.4173 1.6544 H 1 UNCH 0.0000 15068 19 H42 3.8231 5.7641 3.3314 H 1 UNCH 0.0000 15069 20 H43 4.8278 6.3333 1.9746 H 1 UNCH 0.0000 15070 21 H5 6.4016 4.5640 0.7381 H 1 UNCH 0.0000 15071 22 H6 3.9804 3.8934 -0.3436 H 1 UNCH 0.0000 15072 23 H71 3.6964 1.9806 1.4908 H 1 UNCH 0.0000 15073 24 H72 3.5542 1.3967 -0.1711 H 1 UNCH 0.0000 15074 25 H8 5.5137 0.0846 0.8674 H 1 UNCH 0.0000 15075 26 H9 6.8518 0.8946 -1.2509 H 1 UNCH 0.1500 15076 27 H10 5.8759 3.1919 -2.0466 H 1 UNCH 0.1500 15077@<TRIPOS>BOND 15078 1 1 3 1 15079 2 1 9 1 15080 3 1 12 1 15081 4 2 5 2 15082 5 3 4 1 15083 6 3 5 am 15084 7 4 7 2 15085 8 5 6 1 15086 9 6 15 1 15087 10 6 16 1 15088 11 6 17 1 15089 12 7 8 1 15090 13 7 9 1 15091 14 8 18 1 15092 15 8 19 1 15093 16 8 20 1 15094 17 9 10 1 15095 18 9 21 1 15096 19 10 11 1 15097 20 10 14 1 15098 21 10 22 1 15099 22 11 12 1 15100 23 11 23 1 15101 24 11 24 1 15102 25 12 13 1 15103 26 12 25 1 15104 27 13 14 2 15105 28 13 26 1 15106 29 14 27 1 15107@<TRIPOS>SUBSTRUCTURE 15108 1 UNCH 1 15109@<TRIPOS>COMMENT 15110COMMENT EXO-3-ACETYL-5-METHYL-3,4,2-DIAZAPHOSPHATRICYCLO(5.2.1.0-2, 15111@<TRIPOS>MOLECULE 15112FACREG 15113 21 21 1 0 0 15114SMALL 15115USER_CHARGES 15116@<TRIPOS>ATOM 15117 1 C1 2.8669 4.8748 6.7445 C.3 1 UNCH 0.5202 15118 2 N1 2.0481 5.9749 7.3896 N.2 1 UNCH 0.7998 15119 3 O10 0.8285 5.9999 7.1695 O.3 1 UNCH -0.5200 15120 4 O20 2.6543 6.7444 8.1480 O.2 1 UNCH -0.5200 15121 5 C2 2.5010 3.5550 7.4113 C.3 1 UNCH 0.2800 15122 6 O2 3.6188 2.6395 7.4261 O.3 1 UNCH -0.6800 15123 7 C3 1.4552 2.9959 6.4559 C.3 1 UNCH 0.2800 15124 8 O3 1.3656 1.5802 6.5390 O.3 1 UNCH -0.6800 15125 9 C4 1.9709 3.4795 5.1041 C.3 1 UNCH 0.2800 15126 10 O4 2.5326 4.7909 5.3414 O.3 1 UNCH -0.5600 15127 11 C5 0.8673 3.5518 4.0496 C.3 1 UNCH 0.2800 15128 12 H1 3.9236 5.1421 6.8441 H 1 UNCH 0.0000 15129 13 H2 2.1353 3.6298 8.4404 H 1 UNCH 0.0000 15130 14 H20 4.2372 2.9297 8.1227 H 1 UNCH 0.4000 15131 15 H3 0.4694 3.4216 6.6725 H 1 UNCH 0.0000 15132 16 H30 2.2782 1.2659 6.7112 H 1 UNCH 0.4000 15133 17 H4 2.7828 2.8398 4.7352 H 1 UNCH 0.0000 15134 18 H51 0.1712 4.3672 4.2722 H 1 UNCH 0.0000 15135 19 H52 0.3182 2.6072 3.9898 H 1 UNCH 0.0000 15136 20 H50 0.7015 3.9532 2.1508 H 1 UNCH 0.4000 15137 21 O5 1.4396 3.8070 2.7669 O.3 1 UNCH -0.6800 15138@<TRIPOS>BOND 15139 1 1 2 1 15140 2 1 5 1 15141 3 1 10 1 15142 4 1 12 1 15143 5 2 3 1 15144 6 2 4 2 15145 7 5 6 1 15146 8 5 7 1 15147 9 5 13 1 15148 10 6 14 1 15149 11 7 8 1 15150 12 7 9 1 15151 13 7 15 1 15152 14 8 16 1 15153 15 9 10 1 15154 16 9 11 1 15155 17 9 17 1 15156 18 11 18 1 15157 19 11 19 1 15158 20 11 21 1 15159 21 20 21 1 15160@<TRIPOS>SUBSTRUCTURE 15161 1 UNCH 1 15162@<TRIPOS>COMMENT 15163COMMENT 1-DEOXY-1-NITRO-BETA-D-RIBOFURANOSE (AT 130 DEG.K) 15164@<TRIPOS>MOLECULE 15165FACYAJ 15166 19 21 1 0 0 15167SMALL 15168USER_CHARGES 15169@<TRIPOS>ATOM 15170 1 C11 6.0344 1.9552 7.8684 C.2 1 UNCH 0.1600 15171 2 O21 6.0198 0.8229 8.6450 O.3 1 UNCH -0.2800 15172 3 C31 6.0916 -0.2591 7.8067 C.2 1 UNCH -0.0100 15173 4 C311 6.1516 0.1726 6.5085 C.2 1 UNCH 0.0000 15174 5 C41 6.2328 -0.6172 5.3677 C.2 1 UNCH -0.1500 15175 6 C51 6.2725 0.2327 4.2554 C.2 1 UNCH 0.0825 15176 7 C61 6.2364 1.6504 4.2859 C.2 1 UNCH 0.0825 15177 8 C71 6.1547 2.4495 5.4334 C.2 1 UNCH -0.1500 15178 9 C711 6.1148 1.6087 6.5440 C.2 1 UNCH 0.0000 15179 10 C81 5.9678 3.2043 8.5363 C.1 1 UNCH 0.5371 15180 11 N91 5.9141 4.2380 9.0627 N.1 1 UNCH -0.5571 15181 12 O101 6.3537 -0.2359 2.9710 O.3 1 UNCH -0.3625 15182 13 O111 6.2922 2.1772 3.0230 O.3 1 UNCH -0.3625 15183 14 C121 6.3651 0.9887 2.2129 C.3 1 UNCH 0.5600 15184 15 H31 6.0887 -1.2254 8.2923 H 1 UNCH 0.1500 15185 16 H41 6.2618 -1.6939 5.3155 H 1 UNCH 0.1500 15186 17 H71 6.1291 3.5284 5.4220 H 1 UNCH 0.1500 15187 18 H211 5.5112 0.9817 1.5259 H 1 UNCH 0.0000 15188 19 H221 7.2876 1.0249 1.6223 H 1 UNCH 0.0000 15189@<TRIPOS>BOND 15190 1 1 2 1 15191 2 1 9 2 15192 3 1 10 1 15193 4 2 3 1 15194 5 3 4 2 15195 6 3 15 1 15196 7 4 5 1 15197 8 4 9 1 15198 9 5 6 2 15199 10 5 16 1 15200 11 6 7 1 15201 12 6 12 1 15202 13 7 8 2 15203 14 7 13 1 15204 15 8 9 1 15205 16 8 17 1 15206 17 10 11 3 15207 18 12 14 1 15208 19 13 14 1 15209 20 14 18 1 15210 21 14 19 1 15211@<TRIPOS>SUBSTRUCTURE 15212 1 UNCH 1 15213@<TRIPOS>COMMENT 15214COMMENT 1-CYANO-5,6-(METHYLENEDIOXY)BENZO(C)FURAN 15215@<TRIPOS>MOLECULE 15216FADMIG 15217 16 17 1 0 0 15218SMALL 15219USER_CHARGES 15220@<TRIPOS>ATOM 15221 1 N1 -1.9713 2.3642 -0.2775 N.3 1 FADM -0.5200 15222 2 N2 -1.0467 1.3182 0.0347 N.3 1 FADM -0.4100 15223 3 C3 -0.1698 1.6876 1.0442 C.2 1 FADM 0.5438 15224 4 C31 -0.6709 2.9483 1.5755 C.2 1 FADM 0.0862 15225 5 C4 -0.2414 3.7155 2.6400 C.2 1 FADM -0.1500 15226 6 C5 -0.9500 4.8897 2.8971 C.2 1 FADM -0.1500 15227 7 C6 -2.0455 5.2566 2.0905 C.2 1 FADM -0.1500 15228 8 C7 -2.4506 4.4564 1.0130 C.2 1 FADM -0.1500 15229 9 C71 -1.7495 3.2923 0.7665 C.2 1 FADM 0.1000 15230 10 O9 0.8365 1.1100 1.4058 O.2 1 FADM -0.5700 15231 11 H1 -2.9419 2.0422 -0.2512 H 1 FADM 0.4000 15232 12 H2 -0.7044 0.7299 -0.7182 H 1 FADM 0.3700 15233 13 H4 0.6070 3.4124 3.2431 H 1 FADM 0.1500 15234 14 H5 -0.6525 5.5305 3.7245 H 1 FADM 0.1500 15235 15 H6 -2.5798 6.1805 2.3040 H 1 FADM 0.1500 15236 16 H7 -3.2839 4.7552 0.3863 H 1 FADM 0.1500 15237@<TRIPOS>BOND 15238 1 1 11 1 15239 2 1 9 1 15240 3 1 2 1 15241 4 2 12 1 15242 5 2 3 am 15243 6 3 10 2 15244 7 3 4 1 15245 8 4 9 2 15246 9 4 5 1 15247 10 5 13 1 15248 11 5 6 2 15249 12 6 14 1 15250 13 6 7 1 15251 14 7 15 1 15252 15 7 8 2 15253 16 8 16 1 15254 17 8 9 1 15255@<TRIPOS>SUBSTRUCTURE 15256 1 FADM 1 15257@<TRIPOS>COMMENT 15258COMMENT INDAZOLINONE 15259@<TRIPOS>MOLECULE 15260FADVEL 15261 23 22 1 0 0 15262SMALL 15263USER_CHARGES 15264@<TRIPOS>ATOM 15265 1 S1 8.3416 2.0330 2.3158 S.1 1 UNCH 1.3328 15266 2 S2 11.2444 1.1394 0.5689 S.1 1 UNCH 1.3785 15267 3 S3 9.3545 4.3531 0.8446 S.1 1 UNCH 1.3328 15268 4 O1 8.2623 2.8763 3.4902 O.2 1 UNCH -0.6500 15269 5 O2 8.7223 0.6424 2.4595 O.2 1 UNCH -0.6500 15270 6 O3 10.7157 2.3614 1.5372 O.3 1 UNCH -0.1007 15271 7 O4 11.8599 0.1261 1.4003 O.2 1 UNCH -0.6500 15272 8 O5 10.2366 0.8141 -0.4223 O.2 1 UNCH -0.6500 15273 9 O6 10.4811 4.5916 -0.0408 O.2 1 UNCH -0.6500 15274 10 O7 8.0212 4.7342 0.4284 O.2 1 UNCH -0.6500 15275 11 N1 9.3580 2.7405 1.2112 N.3 1 UNCH -0.3590 15276 12 C1 6.7674 2.0658 1.4850 C.3 1 UNCH 0.1052 15277 13 C2 9.7201 5.1922 2.3771 C.3 1 UNCH 0.1052 15278 14 C3 12.5511 2.0295 -0.2403 C.3 1 UNCH 0.1052 15279 15 H1 6.8814 1.6287 0.4914 H 1 UNCH 0.0000 15280 16 H2 6.0708 1.4623 2.0720 H 1 UNCH 0.0000 15281 17 H3 6.3978 3.0892 1.4323 H 1 UNCH 0.0000 15282 18 H4 10.5771 4.7181 2.8575 H 1 UNCH 0.0000 15283 19 H5 9.9734 6.2264 2.1295 H 1 UNCH 0.0000 15284 20 H6 8.8411 5.1921 3.0204 H 1 UNCH 0.0000 15285 21 H7 12.1229 2.7989 -0.8819 H 1 UNCH 0.0000 15286 22 H8 13.1138 1.3185 -0.8496 H 1 UNCH 0.0000 15287 23 H9 13.2049 2.4664 0.5167 H 1 UNCH 0.0000 15288@<TRIPOS>BOND 15289 1 1 4 2 15290 2 1 5 2 15291 3 1 11 1 15292 4 1 12 1 15293 5 2 6 1 15294 6 2 7 2 15295 7 2 8 2 15296 8 2 14 1 15297 9 3 9 2 15298 10 3 10 2 15299 11 3 11 1 15300 12 3 13 1 15301 13 6 11 1 15302 14 12 15 1 15303 15 12 16 1 15304 16 12 17 1 15305 17 13 18 1 15306 18 13 19 1 15307 19 13 20 1 15308 20 14 21 1 15309 21 14 22 1 15310 22 14 23 1 15311@<TRIPOS>SUBSTRUCTURE 15312 1 UNCH 1 15313@<TRIPOS>COMMENT 15314COMMENT TRIMESYLHYDROXYLAMINE (AT 120 DEG.K) 15315@<TRIPOS>MOLECULE 15316FADVUB 15317 23 22 1 0 0 15318SMALL 15319USER_CHARGES 15320@<TRIPOS>ATOM 15321 1 S1 3.6430 9.3364 15.9668 S.1 1 FADV 1.0291 15322 2 O1 2.5018 10.2318 15.9341 O.2 1 FADV -0.6500 15323 3 N1 3.6326 7.9472 15.2961 N.2 1 FADV -0.9895 15324 4 C1 5.0525 10.2191 15.3273 C.3 1 FADV 0.1052 15325 5 C2 4.0636 9.0822 17.6871 C.3 1 FADV 0.1052 15326 6 C3 3.8229 10.3355 18.5335 C.3 1 FADV 0.0000 15327 7 C4 4.7014 10.3639 19.7737 C.3 1 FADV 0.3970 15328 8 N2 4.1033 11.3322 20.7816 N.3 1 FADV -0.8530 15329 9 C5 6.1611 10.8340 19.4749 C.2 1 FADV 0.9060 15330 10 O2 6.6676 10.4904 18.3864 O.2 1 FADV -0.9000 15331 11 O3 6.5565 11.5892 20.4214 O.3 1 FADV -0.9000 15332 12 H1 2.8042 7.4109 15.5588 H 1 FADV 0.4000 15333 13 H2 5.9489 9.6113 15.4640 H 1 FADV 0.0000 15334 14 H3 5.1488 11.1682 15.8569 H 1 FADV 0.0000 15335 15 H4 4.8824 10.4096 14.2653 H 1 FADV 0.0000 15336 16 H5 5.0946 8.7211 17.7138 H 1 FADV 0.0000 15337 17 H6 3.4242 8.2717 18.0553 H 1 FADV 0.0000 15338 18 H7 4.0058 11.2431 17.9454 H 1 FADV 0.0000 15339 19 H8 2.7619 10.3616 18.8134 H 1 FADV 0.0000 15340 20 H9 4.7345 9.3951 20.2831 H 1 FADV 0.0000 15341 21 H10 4.9808 11.7054 21.2274 H 1 FADV 0.4500 15342 22 H11 3.5150 10.9125 21.4995 H 1 FADV 0.4500 15343 23 H12 3.6864 12.1537 20.3367 H 1 FADV 0.4500 15344@<TRIPOS>BOND 15345 1 1 5 1 15346 2 1 4 1 15347 3 1 3 2 15348 4 1 2 2 15349 5 3 12 1 15350 6 4 15 1 15351 7 4 14 1 15352 8 4 13 1 15353 9 5 17 1 15354 10 5 16 1 15355 11 5 6 1 15356 12 6 19 1 15357 13 6 18 1 15358 14 6 7 1 15359 15 7 20 1 15360 16 7 9 1 15361 17 7 8 1 15362 18 8 23 1 15363 19 8 22 1 15364 20 8 21 1 15365 21 9 11 1 15366 22 9 10 2 15367@<TRIPOS>SUBSTRUCTURE 15368 1 FADV 1 15369@<TRIPOS>COMMENT 15370COMMENT (2S,SS)-2-AMINO-4-(S-METHYLSULFONIMIDOYL)-BUTANOIC ACID (AB 15371@<TRIPOS>MOLECULE 15372FAGBUK 15373 41 40 1 0 0 15374SMALL 15375USER_CHARGES 15376@<TRIPOS>ATOM 15377 1 P1 5.0264 6.1955 7.5994 P 1 FAGB 1.1340 15378 2 O1 4.1427 5.4462 8.5801 O.3 1 FAGB -0.9500 15379 3 N1 5.4511 8.1876 9.5963 N.2 1 FAGB -0.8334 15380 4 N2 7.4582 7.2747 8.5851 N.3 1 FAGB -0.8334 15381 5 C1 6.0947 7.3653 8.7070 C.2 1 FAGB 0.5918 15382 6 C2 3.9792 8.1111 9.7466 C.3 1 FAGB 0.4895 15383 7 C3 6.1194 8.9271 10.6804 C.3 1 FAGB 0.4895 15384 8 C4 8.0606 6.0533 7.9757 C.3 1 FAGB 0.4895 15385 9 C5 8.4490 8.2557 9.0437 C.3 1 FAGB 0.4895 15386 10 H21 3.6183 8.9512 10.3498 H 1 FAGB 0.0000 15387 11 H22 3.7057 7.1849 10.2557 H 1 FAGB 0.0000 15388 12 H23 3.4941 8.2105 8.7816 H 1 FAGB 0.0000 15389 13 H31 5.4068 9.1896 11.4696 H 1 FAGB 0.0000 15390 14 H32 6.5375 9.8571 10.2905 H 1 FAGB 0.0000 15391 15 H33 6.8786 8.3000 11.1513 H 1 FAGB 0.0000 15392 16 H41 9.0802 5.9281 8.3583 H 1 FAGB 0.0000 15393 17 H42 8.1271 6.1758 6.8928 H 1 FAGB 0.0000 15394 18 H43 7.5135 5.1618 8.2916 H 1 FAGB 0.0000 15395 19 H51 8.0631 9.2692 8.9207 H 1 FAGB 0.0000 15396 20 H52 9.3478 8.1924 8.4201 H 1 FAGB 0.0000 15397 21 H53 8.7337 8.0494 10.0775 H 1 FAGB 0.0000 15398 22 O1A 5.9102 5.4466 6.6184 O.2 1 FAGB -0.9500 15399 23 C1A 3.9581 7.3656 6.4921 C.2 1 FAGB 0.5918 15400 24 N1A 4.6016 8.1882 5.6031 N.2 1 FAGB -0.8334 15401 25 N2A 2.5946 7.2748 6.6140 N.3 1 FAGB -0.8334 15402 26 C2A 6.0735 8.1118 5.4527 C.3 1 FAGB 0.4895 15403 27 C3A 3.9333 8.9280 4.5192 C.3 1 FAGB 0.4895 15404 28 C4A 1.9923 6.0532 7.2230 C.3 1 FAGB 0.4895 15405 29 C5A 1.6037 8.2560 6.1557 C.3 1 FAGB 0.4895 15406 30 H21A 6.4344 8.9521 4.8498 H 1 FAGB 0.0000 15407 31 H22A 6.3471 7.1859 4.9434 H 1 FAGB 0.0000 15408 32 H23A 6.5586 8.2110 6.4177 H 1 FAGB 0.0000 15409 33 H31A 4.6459 9.1908 3.7301 H 1 FAGB 0.0000 15410 34 H32A 3.5151 9.8579 4.9094 H 1 FAGB 0.0000 15411 35 H33A 3.1741 8.3010 4.0481 H 1 FAGB 0.0000 15412 36 H41A 0.9726 5.9281 6.8403 H 1 FAGB 0.0000 15413 37 H42A 1.9257 6.1754 8.3059 H 1 FAGB 0.0000 15414 38 H43A 2.5394 5.1619 6.9068 H 1 FAGB 0.0000 15415 39 H51A 1.9896 9.2694 6.2790 H 1 FAGB 0.0000 15416 40 H52A 0.7050 8.1924 6.7792 H 1 FAGB 0.0000 15417 41 H53A 1.3190 8.0499 5.1218 H 1 FAGB 0.0000 15418@<TRIPOS>BOND 15419 1 1 23 1 15420 2 1 22 2 15421 3 1 5 1 15422 4 1 2 1 15423 5 3 7 1 15424 6 3 6 1 15425 7 3 5 2 15426 8 4 9 1 15427 9 4 8 1 15428 10 4 5 am 15429 11 6 12 1 15430 12 6 11 1 15431 13 6 10 1 15432 14 7 15 1 15433 15 7 14 1 15434 16 7 13 1 15435 17 8 18 1 15436 18 8 17 1 15437 19 8 16 1 15438 20 9 21 1 15439 21 9 20 1 15440 22 9 19 1 15441 23 23 25 am 15442 24 23 24 2 15443 25 24 27 1 15444 26 24 26 1 15445 27 25 29 1 15446 28 25 28 1 15447 29 26 32 1 15448 30 26 31 1 15449 31 26 30 1 15450 32 27 35 1 15451 33 27 34 1 15452 34 27 33 1 15453 35 28 38 1 15454 36 28 37 1 15455 37 28 36 1 15456 38 29 41 1 15457 39 29 40 1 15458 40 29 39 1 15459@<TRIPOS>SUBSTRUCTURE 15460 1 FAGB 1 15461@<TRIPOS>COMMENT 15462COMMENT BIS(AMIDINO)PHOSPHINYL PERCHLORATE 15463@<TRIPOS>MOLECULE 15464FAGCOF 15465 26 27 1 0 0 15466SMALL 15467USER_CHARGES 15468@<TRIPOS>ATOM 15469 1 S1 3.1858 4.8637 1.6881 S.1 1 UNCH 1.3328 15470 2 O1 3.4102 2.9974 4.2203 O.2 1 UNCH -0.5700 15471 3 O2 1.8899 5.1916 2.2429 O.2 1 UNCH -0.6500 15472 4 O3 3.7748 5.6945 0.6580 O.2 1 UNCH -0.6500 15473 5 N1 4.2779 4.7827 2.9435 N.3 1 UNCH -0.6813 15474 6 C2 4.0189 4.0336 4.0988 C.2 1 UNCH 0.7533 15475 7 C3 4.7612 5.0485 4.9954 C.3 1 UNCH 0.0530 15476 8 C4 4.7826 5.9476 3.7339 C.3 1 UNCH 0.4150 15477 9 C5 6.1838 6.5758 3.3317 C.2 1 UNCH -0.1080 15478 10 C6 6.8377 7.4897 4.1866 C.2 1 UNCH -0.1500 15479 11 C7 8.0749 8.0572 3.8666 C.2 1 UNCH -0.1500 15480 12 C8 8.6998 7.7288 2.6698 C.2 1 UNCH -0.1500 15481 13 C9 8.0856 6.8385 1.7972 C.2 1 UNCH -0.1500 15482 14 C10 6.8487 6.2747 2.1263 C.2 1 UNCH -0.1500 15483 15 C12 3.1554 3.1915 1.0743 C.3 1 UNCH 0.1052 15484 16 H31 5.7272 4.6802 5.3516 H 1 UNCH 0.0000 15485 17 H32 4.1686 5.4308 5.8295 H 1 UNCH 0.0000 15486 18 H4 4.0096 6.7296 3.7856 H 1 UNCH 0.0000 15487 19 H6 6.3679 7.7708 5.1281 H 1 UNCH 0.1500 15488 20 H7 8.5455 8.7584 4.5511 H 1 UNCH 0.1500 15489 21 H8 9.6590 8.1704 2.4136 H 1 UNCH 0.1500 15490 22 H9 8.5616 6.5837 0.8535 H 1 UNCH 0.1500 15491 23 H10 6.3903 5.5907 1.4139 H 1 UNCH 0.1500 15492 24 H121 2.5498 3.1832 0.1650 H 1 UNCH 0.0000 15493 25 H122 2.7031 2.5336 1.8161 H 1 UNCH 0.0000 15494 26 H123 4.1756 2.8832 0.8382 H 1 UNCH 0.0000 15495@<TRIPOS>BOND 15496 1 1 3 2 15497 2 1 4 2 15498 3 1 5 1 15499 4 1 15 1 15500 5 2 6 2 15501 6 5 6 am 15502 7 5 8 1 15503 8 6 7 1 15504 9 7 8 1 15505 10 7 16 1 15506 11 7 17 1 15507 12 8 9 1 15508 13 8 18 1 15509 14 9 10 2 15510 15 9 14 1 15511 16 10 11 1 15512 17 10 19 1 15513 18 11 12 2 15514 19 11 20 1 15515 20 12 13 1 15516 21 12 21 1 15517 22 13 14 2 15518 23 13 22 1 15519 24 14 23 1 15520 25 15 24 1 15521 26 15 25 1 15522 27 15 26 1 15523@<TRIPOS>SUBSTRUCTURE 15524 1 UNCH 1 15525@<TRIPOS>COMMENT 15526COMMENT 1-METHYLSULFONYL-4-PHENYL-2-AZETIDINONE 15527@<TRIPOS>MOLECULE 15528FAGLII 15529 14 15 1 0 0 15530SMALL 15531USER_CHARGES 15532@<TRIPOS>ATOM 15533 1 CL1 2.4279 1.7605 -0.1582 CL 1 UNCH -0.2112 15534 2 P1 1.2704 3.3330 -0.9414 P 1 UNCH 0.4132 15535 3 O1 -0.0526 3.1889 0.0214 O.3 1 UNCH -0.1835 15536 4 O2 1.9312 4.5847 -0.1080 O.3 1 UNCH -0.1835 15537 5 C1 -0.0164 4.1354 1.0073 C.2 1 UNCH 0.0825 15538 6 C2 -0.9681 4.3169 1.9884 C.2 1 UNCH -0.1500 15539 7 C3 -0.7534 5.3413 2.9152 C.2 1 UNCH -0.1500 15540 8 C4 0.3966 6.1505 2.8403 C.2 1 UNCH -0.1500 15541 9 C5 1.3492 5.9475 1.8373 C.2 1 UNCH -0.1500 15542 10 C6 1.1165 4.9325 0.9335 C.2 1 UNCH 0.0825 15543 11 H2 -1.8484 3.6864 2.0399 H 1 UNCH 0.1500 15544 12 H3 -1.4809 5.5147 3.7055 H 1 UNCH 0.1500 15545 13 H4 0.5454 6.9405 3.5734 H 1 UNCH 0.1500 15546 14 H5 2.2393 6.5627 1.7735 H 1 UNCH 0.1500 15547@<TRIPOS>BOND 15548 1 1 2 1 15549 2 2 3 1 15550 3 2 4 1 15551 4 3 5 1 15552 5 4 10 1 15553 6 5 6 2 15554 7 5 10 1 15555 8 6 7 1 15556 9 6 11 1 15557 10 7 8 2 15558 11 7 12 1 15559 12 8 9 1 15560 13 8 13 1 15561 14 9 10 2 15562 15 9 14 1 15563@<TRIPOS>SUBSTRUCTURE 15564 1 UNCH 1 15565@<TRIPOS>COMMENT 15566COMMENT 1,2-PHENYLENEPHOSPHORO-CHLORIDITE 15567@<TRIPOS>MOLECULE 15568FAGVEO 15569 8 8 1 0 0 15570SMALL 15571USER_CHARGES 15572@<TRIPOS>ATOM 15573 1 O1 6.0933 6.5433 3.3227 O.2 1 CHGB -0.5700 15574 2 O2 5.5482 6.7901 6.4543 O.2 1 CHGB -0.5700 15575 3 O3 4.5555 3.7611 6.5202 O.2 1 CHGB -0.5700 15576 4 O4 5.1006 3.5143 3.3887 O.2 1 CHGB -0.5700 15577 5 C1 5.6878 5.8097 4.1658 C.2 1 CHGB 0.5700 15578 6 C2 5.4302 5.9264 5.6459 C.2 1 CHGB 0.5700 15579 7 C3 4.9610 4.4947 5.6771 C.2 1 CHGB 0.5700 15580 8 C4 5.2186 4.3781 4.1970 C.2 1 CHGB 0.5700 15581@<TRIPOS>BOND 15582 1 1 5 2 15583 2 2 6 2 15584 3 3 7 2 15585 4 4 8 2 15586 5 5 6 1 15587 6 5 8 1 15588 7 6 7 1 15589 8 7 8 1 15590@<TRIPOS>SUBSTRUCTURE 15591 1 CHGB 1 15592@<TRIPOS>COMMENT 15593COMMENT STRONTIUM SQUARATE TRIHYDRATE (TYPE I) 15594@<TRIPOS>MOLECULE 15595FAGZOC 15596 12 12 1 0 0 15597SMALL 15598USER_CHARGES 15599@<TRIPOS>ATOM 15600 1 BR1 -0.3796 1.3471 5.6882 BR 1 FAGZ -0.1100 15601 2 O1 1.3542 1.2816 8.4428 O.3 1 FAGZ -0.8500 15602 3 O2 -2.9387 0.1357 6.8407 O.2 1 FAGZ -0.5700 15603 4 C1 0.1063 1.0327 8.4816 C.2 1 FAGZ -0.1356 15604 5 C2 -2.2701 0.6630 7.7364 C.2 1 FAGZ 0.5412 15605 6 C3 -0.8250 1.0015 7.5003 C.2 1 FAGZ 0.1244 15606 7 C2M -0.4805 0.6633 9.8435 C.2 1 FAGZ 0.5412 15607 8 C1M -2.8569 1.0326 9.0981 C.2 1 FAGZ -0.1356 15608 9 O2M 0.1882 0.1363 10.7393 O.2 1 FAGZ -0.5700 15609 10 C3M -1.9256 1.0017 10.0795 C.2 1 FAGZ 0.1244 15610 11 O1M -4.1049 1.2814 9.1369 O.3 1 FAGZ -0.8500 15611 12 BR1M -2.3710 1.3477 11.8915 BR 1 FAGZ -0.1100 15612@<TRIPOS>BOND 15613 1 1 6 1 15614 2 2 4 1 15615 3 3 5 2 15616 4 4 6 2 15617 5 4 7 1 15618 6 5 6 1 15619 7 5 8 1 15620 8 7 9 2 15621 9 7 10 1 15622 10 8 10 2 15623 11 8 11 1 15624 12 10 12 1 15625@<TRIPOS>SUBSTRUCTURE 15626 1 FAGZ 1 15627@<TRIPOS>COMMENT 15628COMMENT BARIUM 3,6-DIBROMO-2,5-DIHYDROXY-P-BENZOQUINONE TRIHYDRATE 15629@<TRIPOS>MOLECULE 15630FAHPUZ 15631 29 32 1 0 0 15632SMALL 15633USER_CHARGES 15634@<TRIPOS>ATOM 15635 1 S1 4.2578 2.4075 12.7284 S.1 1 FAHN 1.3328 15636 2 O1 5.4010 3.1492 12.2398 O.2 1 FAHN -0.6500 15637 3 O2 4.4349 1.0573 13.2347 O.2 1 FAHN -0.6500 15638 4 N1 3.0375 2.3518 11.5748 N.3 1 FAHN -0.6927 15639 5 C1 2.8889 3.4227 10.6421 C.2 1 FAHN 0.1990 15640 6 C2 3.8457 3.9213 9.7765 C.2 1 FAHN -0.1500 15641 7 C3 3.4686 4.9210 8.8761 C.2 1 FAHN -0.1500 15642 8 C4 2.1473 5.3920 8.8437 C.2 1 FAHN -0.1500 15643 9 C5 1.1856 4.8696 9.7109 C.2 1 FAHN -0.1500 15644 10 C6 1.5711 3.8775 10.6022 C.2 1 FAHN -0.1435 15645 11 C7 0.7409 3.2071 11.6603 C.3 1 FAHN 0.2817 15646 12 C8 1.6775 2.0006 12.0683 C.3 1 FAHN 0.6257 15647 13 C9 0.4621 4.1590 12.8057 C.2 1 FAHN -0.2882 15648 14 C10 1.0696 4.0087 13.9948 C.2 1 FAHN -0.2882 15649 15 C11 2.0382 2.8773 14.2611 C.3 1 FAHN 0.4082 15650 16 N2 1.6198 1.6985 13.4948 N.3 1 FAHN -0.9000 15651 17 C12 3.4805 3.3401 14.0285 C.3 1 FAHN 0.1052 15652 18 H2 4.8625 3.5416 9.7777 H 1 FAHN 0.1500 15653 19 H3 4.2054 5.3310 8.1890 H 1 FAHN 0.1500 15654 20 H4 1.8721 6.1704 8.1353 H 1 FAHN 0.1500 15655 21 H5 0.1653 5.2398 9.6881 H 1 FAHN 0.1500 15656 22 H7 -0.2036 2.8221 11.2599 H 1 FAHN 0.0000 15657 23 H8 1.3579 1.1075 11.5145 H 1 FAHN 0.0000 15658 24 H9 -0.2310 4.9782 12.6397 H 1 FAHN 0.1500 15659 25 H10 0.8814 4.7179 14.7968 H 1 FAHN 0.1500 15660 26 H11 1.9269 2.6218 15.3223 H 1 FAHN 0.0000 15661 27 H121 3.5544 4.3985 13.7563 H 1 FAHN 0.0000 15662 28 H122 4.0885 3.1716 14.9242 H 1 FAHN 0.0000 15663 29 H13 2.2483 0.9111 13.6800 H 1 FAHN 0.3600 15664@<TRIPOS>BOND 15665 1 1 2 2 15666 2 1 3 2 15667 3 1 4 1 15668 4 1 17 1 15669 5 4 5 1 15670 6 4 12 1 15671 7 5 6 2 15672 8 5 10 1 15673 9 6 7 1 15674 10 6 18 1 15675 11 7 8 2 15676 12 7 19 1 15677 13 8 9 1 15678 14 8 20 1 15679 15 9 10 2 15680 16 9 21 1 15681 17 10 11 1 15682 18 11 12 1 15683 19 11 13 1 15684 20 11 22 1 15685 21 12 16 1 15686 22 12 23 1 15687 23 13 14 2 15688 24 13 24 1 15689 25 14 15 1 15690 26 14 25 1 15691 27 15 16 1 15692 28 15 17 1 15693 29 15 26 1 15694 30 16 29 1 15695 31 17 27 1 15696 32 17 28 1 15697@<TRIPOS>SUBSTRUCTURE 15698 1 FAHN 1 15699@<TRIPOS>COMMENT 15700COMMENT 2,3-BENZO-9,1,11-THIADIAZATRICYCLO(5.2.2.0-4,10-)UNDEC-5-EN 15701@<TRIPOS>MOLECULE 15702FAHSUC 15703 26 27 1 0 0 15704SMALL 15705USER_CHARGES 15706@<TRIPOS>ATOM 15707 1 N1 1.6580 4.1935 0.0029 N.2 1 FAHS -0.6200 15708 2 C2 1.2945 5.4990 0.0031 C.2 1 FAHS 0.5210 15709 3 N3 2.1407 6.5497 0.0159 N.2 1 FAHS -0.2100 15710 4 C4 3.4538 6.2659 0.0220 C.2 1 FAHS 0.4780 15711 5 C5 3.8735 4.9336 0.0222 C.2 1 FAHS 0.1170 15712 6 C6 2.9684 3.8976 0.0224 C.2 1 FAHS 0.4100 15713 7 N7 5.2641 4.8951 0.0011 N.3 1 FAHS -0.5470 15714 8 C8 5.7483 6.2025 -0.0143 C.2 1 FAHS 0.6900 15715 9 N9 4.6210 7.0533 0.0138 N.3 1 FAHS -0.4771 15716 10 O10 6.9191 6.5279 -0.0503 O.2 1 FAHS -0.5700 15717 11 C11 4.7208 8.4829 -0.0143 C.3 1 FAHS 0.3001 15718 12 C12 1.6181 7.9103 0.0108 C.3 1 FAHS 0.4880 15719 13 N13 3.4145 2.5770 -0.0320 N.3 1 FAHS -0.8691 15720 14 C14 2.3790 1.5523 -0.0146 C.3 1 FAHS 0.3691 15721 15 H1 1.9692 8.4159 0.9127 H 1 FAHS 0.0000 15722 16 H2 2.8510 0.5668 -0.0793 H 1 FAHS 0.0000 15723 17 H3 0.5250 7.8933 0.0139 H 1 FAHS 0.0000 15724 18 H4 1.8004 1.5867 0.9148 H 1 FAHS 0.0000 15725 19 H5 4.2319 8.8999 0.8696 H 1 FAHS 0.0000 15726 20 H6 5.8512 4.0740 -0.0624 H 1 FAHS 0.3700 15727 21 H7 0.2244 5.6939 -0.0111 H 1 FAHS 0.1500 15728 22 H8 5.7687 8.7965 -0.0107 H 1 FAHS 0.0000 15729 23 H9 4.1279 2.3952 0.6710 H 1 FAHS 0.4000 15730 24 H5L 4.2498 8.8621 -0.9247 H 1 FAHS 0.0000 15731 25 H1L 1.9657 8.4081 -0.8968 H 1 FAHS 0.0000 15732 26 H4L 1.7046 1.6517 -0.8719 H 1 FAHS 0.0000 15733@<TRIPOS>BOND 15734 1 1 6 2 15735 2 1 2 am 15736 3 2 21 1 15737 4 2 3 2 15738 5 3 12 1 15739 6 3 4 1 15740 7 4 9 1 15741 8 4 5 2 15742 9 5 7 1 15743 10 5 6 1 15744 11 6 13 am 15745 12 7 20 1 15746 13 7 8 am 15747 14 8 10 2 15748 15 8 9 am 15749 16 9 11 1 15750 17 11 24 1 15751 18 11 22 1 15752 19 11 19 1 15753 20 12 25 1 15754 21 12 17 1 15755 22 12 15 1 15756 23 13 23 1 15757 24 13 14 1 15758 25 14 26 1 15759 26 14 18 1 15760 27 14 16 1 15761@<TRIPOS>SUBSTRUCTURE 15762 1 FAHS 1 15763@<TRIPOS>COMMENT 15764COMMENT 3,9-DIMETHYL-6-METHYLIMINO-8-OXO-3,6,8,9-TETRAHYDROPURINE H 15765@<TRIPOS>MOLECULE 15766FAHYUI 15767 23 23 1 0 0 15768SMALL 15769USER_CHARGES 15770@<TRIPOS>ATOM 15771 1 S1 2.6985 3.3140 6.0300 S.3 1 FAHY -0.3710 15772 2 O1 1.0274 2.5602 8.1887 O.3 1 FAHY -0.6330 15773 3 N1 1.5458 3.7223 8.3352 N.2 1 FAHY 0.5300 15774 4 C1 2.9130 5.6161 7.5404 C.2 1 FAHY 0.0862 15775 5 C2 4.2883 5.7481 7.7456 C.2 1 FAHY -0.1500 15776 6 C3 4.8460 7.0214 7.8588 C.2 1 FAHY -0.1500 15777 7 C4 4.0326 8.1517 7.7613 C.2 1 FAHY -0.1500 15778 8 C5 2.6602 8.0139 7.5451 C.2 1 FAHY -0.1500 15779 9 C6 2.0953 6.7437 7.4310 C.2 1 FAHY -0.1500 15780 10 C7 2.3276 4.2839 7.4281 C.2 1 FAHY 0.0588 15781 11 C8 1.1442 3.4706 5.1213 C.3 1 FAHY 0.2300 15782 12 C9 1.2087 4.4113 9.6023 C.3 1 FAHY 0.0990 15783 13 H2 4.9272 4.8708 7.8156 H 1 FAHY 0.1500 15784 14 H3 5.9158 7.1337 8.0178 H 1 FAHY 0.1500 15785 15 H4 4.4715 9.1433 7.8459 H 1 FAHY 0.1500 15786 16 H5 2.0341 8.8989 7.4590 H 1 FAHY 0.1500 15787 17 H6 1.0287 6.6463 7.2466 H 1 FAHY 0.1500 15788 18 H81 0.9164 4.5242 4.9380 H 1 FAHY 0.0000 15789 19 H82 0.3165 3.0149 5.6698 H 1 FAHY 0.0000 15790 20 H83 1.2394 2.9636 4.1574 H 1 FAHY 0.0000 15791 21 H91 0.7293 3.6976 10.2784 H 1 FAHY 0.0000 15792 22 H92 0.5144 5.2249 9.3820 H 1 FAHY 0.0000 15793 23 H93 2.1252 4.7808 10.0681 H 1 FAHY 0.0000 15794@<TRIPOS>BOND 15795 1 1 11 1 15796 2 1 10 1 15797 3 2 3 1 15798 4 3 12 1 15799 5 3 10 2 15800 6 4 10 1 15801 7 4 9 1 15802 8 4 5 2 15803 9 5 13 1 15804 10 5 6 1 15805 11 6 14 1 15806 12 6 7 2 15807 13 7 15 1 15808 14 7 8 1 15809 15 8 16 1 15810 16 8 9 2 15811 17 9 17 1 15812 18 11 20 1 15813 19 11 19 1 15814 20 11 18 1 15815 21 12 23 1 15816 22 12 22 1 15817 23 12 21 1 15818@<TRIPOS>SUBSTRUCTURE 15819 1 FAHY 1 15820@<TRIPOS>COMMENT 15821COMMENT S-METHYL N-METHYLTHIOBENZIMIDATE N-OXIDE 15822@<TRIPOS>MOLECULE 15823FAHZET 15824 25 26 1 0 0 15825SMALL 15826USER_CHARGES 15827@<TRIPOS>ATOM 15828 1 S1 3.7770 1.4174 10.0427 S.1 1 UNCH 1.6217 15829 2 O1 3.9114 0.3255 8.8532 O.3 1 UNCH -0.2604 15830 3 O2 3.1070 -1.2955 12.5644 O.2 1 UNCH -0.5700 15831 4 O3 2.4569 2.0053 9.9818 O.2 1 UNCH -0.6500 15832 5 O4 4.9621 2.2450 10.0500 O.2 1 UNCH -0.6500 15833 6 N1 3.8296 0.5064 11.4114 N.3 1 UNCH -0.7943 15834 7 C1 3.4169 -0.9503 9.0121 C.2 1 UNCH 0.0483 15835 8 C2 3.1028 -1.5155 10.1957 C.2 1 UNCH -0.1238 15836 9 C3 3.3257 -0.7844 11.4768 C.2 1 UNCH 0.7919 15837 10 C4 2.5290 -2.8946 10.3795 C.3 1 UNCH 0.1382 15838 11 C5 3.2717 -1.6482 7.7285 C.2 1 UNCH 0.0284 15839 12 C6 2.1915 -1.3486 6.8890 C.2 1 UNCH -0.1500 15840 13 C7 2.0471 -2.0090 5.6676 C.2 1 UNCH -0.1500 15841 14 C8 2.9817 -2.9673 5.2773 C.2 1 UNCH -0.1500 15842 15 C9 4.0638 -3.2651 6.1047 C.2 1 UNCH -0.1500 15843 16 C10 4.2112 -2.6066 7.3268 C.2 1 UNCH -0.1500 15844 17 H1 1.4576 -0.5994 7.1786 H 1 UNCH 0.1500 15845 18 H2 1.2071 -1.7732 5.0188 H 1 UNCH 0.1500 15846 19 H3 2.8693 -3.4788 4.3244 H 1 UNCH 0.1500 15847 20 H4 4.7951 -4.0077 5.7954 H 1 UNCH 0.1500 15848 21 H5 5.0645 -2.8437 7.9580 H 1 UNCH 0.1500 15849 22 H6 3.9060 1.0258 12.2782 H 1 UNCH 0.4200 15850 23 H7 2.2815 -3.3917 9.4378 H 1 UNCH 0.0000 15851 24 H8 3.2411 -3.5334 10.9128 H 1 UNCH 0.0000 15852 25 H9 1.6022 -2.8464 10.9619 H 1 UNCH 0.0000 15853@<TRIPOS>BOND 15854 1 1 2 1 15855 2 1 4 2 15856 3 1 5 2 15857 4 1 6 1 15858 5 2 7 1 15859 6 3 9 2 15860 7 6 9 am 15861 8 6 22 1 15862 9 7 8 2 15863 10 7 11 1 15864 11 8 9 1 15865 12 8 10 1 15866 13 10 23 1 15867 14 10 24 1 15868 15 10 25 1 15869 16 11 12 2 15870 17 11 16 1 15871 18 12 13 1 15872 19 12 17 1 15873 20 13 14 2 15874 21 13 18 1 15875 22 14 15 1 15876 23 14 19 1 15877 24 15 16 2 15878 25 15 20 1 15879 26 16 21 1 15880@<TRIPOS>SUBSTRUCTURE 15881 1 UNCH 1 15882@<TRIPOS>COMMENT 15883COMMENT 5-METHYL-6-PHENYL-1,2,3-OXATHIAZIN-4(3H)-ONE 2,2-DIOXIDE 15884@<TRIPOS>MOLECULE 15885FAJWIW 15886 18 18 1 0 0 15887SMALL 15888USER_CHARGES 15889@<TRIPOS>ATOM 15890 1 O1 2.8249 5.8257 5.0553 O.3 1 UNCH -0.4300 15891 2 O2 7.1067 5.3821 3.4829 O.2 1 UNCH -0.5700 15892 3 O3 4.1764 2.0795 2.8328 O.3 1 UNCH -0.4300 15893 4 N1 5.6099 3.7591 3.1814 N.3 1 UNCH -0.4900 15894 5 N3 5.0138 5.7056 4.3025 N.2 1 UNCH -0.6610 15895 6 N5 3.4517 3.9753 3.9705 N.2 1 UNCH -0.6610 15896 7 C1 3.1183 7.1220 5.5826 C.3 1 UNCH 0.2800 15897 8 C2 5.9608 4.9779 3.6534 C.2 1 UNCH 0.8410 15898 9 C3 2.8649 1.5230 2.9830 C.3 1 UNCH 0.2800 15899 10 C4 3.8440 5.1908 4.4277 C.2 1 UNCH 0.8110 15900 11 C6 4.3604 3.3095 3.3631 C.2 1 UNCH 0.6600 15901 12 H1 6.2990 3.2081 2.6988 H 1 UNCH 0.3700 15902 13 H11 3.9026 7.0587 6.3433 H 1 UNCH 0.0000 15903 14 H12 3.4058 7.8074 4.7793 H 1 UNCH 0.0000 15904 15 H13 2.2103 7.5067 6.0552 H 1 UNCH 0.0000 15905 16 H31 2.8623 0.5364 2.5116 H 1 UNCH 0.0000 15906 17 H32 2.6199 1.4012 4.0427 H 1 UNCH 0.0000 15907 18 H33 2.1231 2.1499 2.4786 H 1 UNCH 0.0000 15908@<TRIPOS>BOND 15909 1 1 7 1 15910 2 1 10 1 15911 3 2 8 2 15912 4 3 9 1 15913 5 3 11 1 15914 6 4 8 am 15915 7 4 11 am 15916 8 4 12 1 15917 9 5 8 am 15918 10 5 10 2 15919 11 6 10 am 15920 12 6 11 2 15921 13 7 13 1 15922 14 7 14 1 15923 15 7 15 1 15924 16 9 16 1 15925 17 9 17 1 15926 18 9 18 1 15927@<TRIPOS>SUBSTRUCTURE 15928 1 UNCH 1 15929@<TRIPOS>COMMENT 15930COMMENT 4,6-DIMETHOXY-1,3,5-TRIAZIN-2(1H)-ONE 15931@<TRIPOS>MOLECULE 15932FAMHAC 15933 28 29 1 0 0 15934SMALL 15935USER_CHARGES 15936@<TRIPOS>ATOM 15937 1 S1 -2.7475 -1.5510 10.6881 S.2 1 UNCH -0.6773 15938 2 P1 -1.8871 -0.5754 9.2350 P 1 UNCH 1.3554 15939 3 O1 -0.2786 -0.4031 9.5084 O.3 1 UNCH -0.5512 15940 4 N1 -1.9445 -1.2311 7.6992 N.3 1 UNCH -0.8079 15941 5 C1 -1.3169 -0.4885 6.6063 C.3 1 UNCH 0.2700 15942 6 C2 -1.5520 -2.6381 7.5874 C.3 1 UNCH 0.2700 15943 7 C3 0.1296 0.9658 9.7089 C.3 1 UNCH 0.4235 15944 8 C4 -1.0431 1.8582 9.3861 C.2 1 UNCH -0.1435 15945 9 C5 -2.2169 1.1498 9.1037 C.2 1 UNCH -0.1390 15946 10 C6 -3.3994 1.8034 8.7891 C.2 1 UNCH -0.1500 15947 11 C7 -3.3986 3.1974 8.7502 C.2 1 UNCH -0.1500 15948 12 C8 -2.2258 3.9145 9.0251 C.2 1 UNCH -0.1500 15949 13 C9 -1.0405 3.2471 9.3448 C.2 1 UNCH -0.1500 15950 14 C10 0.6118 1.1196 11.1425 C.3 1 UNCH 0.0000 15951 15 H11 -0.2318 -0.4212 6.7372 H 1 UNCH 0.0000 15952 16 H12 -1.7178 0.5264 6.5370 H 1 UNCH 0.0000 15953 17 H13 -1.5218 -0.9573 5.6371 H 1 UNCH 0.0000 15954 18 H21 -1.7329 -3.0252 6.5783 H 1 UNCH 0.0000 15955 19 H22 -0.4931 -2.7762 7.8309 H 1 UNCH 0.0000 15956 20 H23 -2.1434 -3.2652 8.2606 H 1 UNCH 0.0000 15957 21 H3 0.9437 1.1653 9.0042 H 1 UNCH 0.0000 15958 22 H6 -4.3050 1.2409 8.5805 H 1 UNCH 0.1500 15959 23 H7 -4.3140 3.7329 8.5083 H 1 UNCH 0.1500 15960 24 H8 -2.2418 5.0018 8.9926 H 1 UNCH 0.1500 15961 25 H9 -0.1385 3.8139 9.5582 H 1 UNCH 0.1500 15962 26 H101 0.9696 2.1345 11.3423 H 1 UNCH 0.0000 15963 27 H102 -0.1881 0.8916 11.8564 H 1 UNCH 0.0000 15964 28 H103 1.4263 0.4166 11.3477 H 1 UNCH 0.0000 15965@<TRIPOS>BOND 15966 1 1 2 2 15967 2 2 3 1 15968 3 2 4 1 15969 4 2 9 1 15970 5 3 7 1 15971 6 4 5 1 15972 7 4 6 1 15973 8 5 15 1 15974 9 5 16 1 15975 10 5 17 1 15976 11 6 18 1 15977 12 6 19 1 15978 13 6 20 1 15979 14 7 8 1 15980 15 7 14 1 15981 16 7 21 1 15982 17 8 9 2 15983 18 8 13 1 15984 19 9 10 1 15985 20 10 11 2 15986 21 10 22 1 15987 22 11 12 1 15988 23 11 23 1 15989 24 12 13 2 15990 25 12 24 1 15991 26 13 25 1 15992 27 14 26 1 15993 28 14 27 1 15994 29 14 28 1 15995@<TRIPOS>SUBSTRUCTURE 15996 1 UNCH 1 15997@<TRIPOS>COMMENT 15998COMMENT 1-DIMETHYLAMINO-3-METHYL-3H-2,1LAMBDA-5--BENZOXAPHOSPHOLE 1 15999@<TRIPOS>MOLECULE 16000FAMYUN 16001 12 12 1 0 0 16002SMALL 16003USER_CHARGES 16004@<TRIPOS>ATOM 16005 1 BR1 -0.0296 2.1529 5.7552 BR 1 FAMY 0.0060 16006 2 N1 0.0456 3.5520 6.9901 N.3 1 FAMY -0.1260 16007 3 C2 0.9251 3.5819 8.0345 C.2 1 FAMY 0.5690 16008 4 O2 1.7707 2.7510 8.3335 O.2 1 FAMY -0.5700 16009 5 C3 0.6980 4.8467 8.8088 C.3 1 FAMY 0.0610 16010 6 C4 -0.4300 5.5514 8.0789 C.3 1 FAMY 0.0610 16011 7 C5 -0.7738 4.6433 6.9353 C.2 1 FAMY 0.5690 16012 8 O5 -1.6508 4.8887 6.1196 O.2 1 FAMY -0.5700 16013 9 H31 0.4173 4.6061 9.8383 H 1 FAMY 0.0000 16014 10 H32 1.6103 5.4502 8.8094 H 1 FAMY 0.0000 16015 11 H41 -1.3030 5.6809 8.7252 H 1 FAMY 0.0000 16016 12 H42 -0.1099 6.5250 7.6964 H 1 FAMY 0.0000 16017@<TRIPOS>BOND 16018 1 1 2 1 16019 2 2 3 am 16020 3 2 7 am 16021 4 3 4 2 16022 5 3 5 1 16023 6 5 6 1 16024 7 5 9 1 16025 8 5 10 1 16026 9 6 7 1 16027 10 6 11 1 16028 11 6 12 1 16029 12 7 8 2 16030@<TRIPOS>SUBSTRUCTURE 16031 1 FAMY 1 16032@<TRIPOS>COMMENT 16033COMMENT CESIUM TRIS(N-BROMOSUCCINIMIDE) BROMATE 16034@<TRIPOS>MOLECULE 16035FAPLUD 16036 13 13 1 0 0 16037SMALL 16038USER_CHARGES 16039@<TRIPOS>ATOM 16040 1 P1 3.2436 1.0519 2.1639 P 1 FAPL 1.3893 16041 2 N1 2.9360 0.6040 0.5865 N.3 1 FAPL -0.6860 16042 3 N2 2.6688 2.6159 2.0809 N.3 1 FAPL -0.6860 16043 4 N3 1.1804 2.0907 0.3964 N.3 1 FAPL -0.4900 16044 5 C1 1.6449 2.9896 1.3020 C.2 1 FAPL 0.6900 16045 6 C2 1.9005 1.0654 -0.1273 C.2 1 FAPL 0.6900 16046 7 S1 5.1509 1.0503 2.5071 S.3 1 FAPL -0.9273 16047 8 O1 2.3299 0.2654 3.0593 O.2 1 FAPL -0.9500 16048 9 O2 1.1670 4.1228 1.3623 O.2 1 FAPL -0.5700 16049 10 O3 1.6328 0.6165 -1.2421 O.2 1 FAPL -0.5700 16050 11 H1 3.4303 -0.1968 0.2393 H 1 FAPL 0.3700 16051 12 H2 2.9727 3.2480 2.7980 H 1 FAPL 0.3700 16052 13 H3 0.4680 2.4507 -0.2157 H 1 FAPL 0.3700 16053@<TRIPOS>BOND 16054 1 1 8 2 16055 2 1 7 1 16056 3 1 3 1 16057 4 1 2 1 16058 5 2 11 1 16059 6 2 6 am 16060 7 3 12 1 16061 8 3 5 am 16062 9 4 13 1 16063 10 4 6 am 16064 11 4 5 am 16065 12 5 9 2 16066 13 6 10 2 16067@<TRIPOS>SUBSTRUCTURE 16068 1 FAPL 1 16069@<TRIPOS>COMMENT 16070COMMENT POTASSIUM 4,6-DIOXO-2-THIOXO-1,3,5,2LAMBDA-5--TRIAZAPHOSPHI 16071@<TRIPOS>MOLECULE 16072FARMAM 16073 24 27 1 0 0 16074SMALL 16075USER_CHARGES 16076@<TRIPOS>ATOM 16077 1 C1 7.8578 6.7425 2.1770 C.2 1 UNCH -0.1810 16078 2 C2 7.4655 6.8135 3.4607 C.2 1 UNCH -0.1500 16079 3 C3 7.4134 5.5936 4.2533 C.2 1 UNCH -0.1500 16080 4 C4 7.7483 4.3968 3.7322 C.2 1 UNCH -0.1050 16081 5 C41 8.1655 4.3087 2.3733 C.2 1 UNCH 0.1415 16082 6 N5 8.5391 3.2732 1.6405 N.2 1 UNCH -0.5653 16083 7 C51 8.8206 3.8069 0.4238 C.2 1 UNCH 0.4544 16084 8 N6 9.2479 3.3438 -0.7792 N.2 1 UNCH -0.5653 16085 9 C61 9.3121 4.4229 -1.5409 C.2 1 UNCH 0.1415 16086 10 C7 9.6919 4.5904 -2.9033 C.2 1 UNCH -0.1050 16087 11 C8 9.6720 5.8185 -3.4576 C.2 1 UNCH -0.1500 16088 12 C9 9.2694 6.9932 -2.6978 C.2 1 UNCH -0.1500 16089 13 C10 8.9089 6.8471 -1.4111 C.2 1 UNCH -0.1810 16090 14 N11 8.9309 5.5772 -0.8429 N.3 1 UNCH 0.3342 16091 15 C111 8.6243 5.1481 0.4055 C.2 1 UNCH -0.3032 16092 16 N12 8.2028 5.5047 1.6431 N.3 1 UNCH 0.3342 16093 17 H1 7.9190 7.6086 1.5332 H 1 UNCH 0.1500 16094 18 H2 7.1859 7.7529 3.9260 H 1 UNCH 0.1500 16095 19 H3 7.0935 5.6744 5.2882 H 1 UNCH 0.1500 16096 20 H4 7.7101 3.4871 4.3207 H 1 UNCH 0.1500 16097 21 H7 9.9914 3.7143 -3.4674 H 1 UNCH 0.1500 16098 22 H8 9.9593 5.9599 -4.4955 H 1 UNCH 0.1500 16099 23 H9 9.2700 7.9605 -3.1891 H 1 UNCH 0.1500 16100 24 H10 8.5996 7.6764 -0.7905 H 1 UNCH 0.1500 16101@<TRIPOS>BOND 16102 1 1 2 2 16103 2 1 16 1 16104 3 1 17 1 16105 4 2 3 1 16106 5 2 18 1 16107 6 3 4 2 16108 7 3 19 1 16109 8 4 5 1 16110 9 4 20 1 16111 10 5 6 2 16112 11 5 16 am 16113 12 6 7 1 16114 13 7 8 1 16115 14 7 15 2 16116 15 8 9 2 16117 16 9 10 1 16118 17 9 14 am 16119 18 10 11 2 16120 19 10 21 1 16121 20 11 12 1 16122 21 11 22 1 16123 22 12 13 2 16124 23 12 23 1 16125 24 13 14 1 16126 25 13 24 1 16127 26 14 15 1 16128 27 15 16 1 16129@<TRIPOS>SUBSTRUCTURE 16130 1 UNCH 1 16131@<TRIPOS>COMMENT 16132COMMENT PYRIDO(1'',2''.1',2')IMIDAZO(4',5'.4,5)IMIDAZO(1,2-A)PYRIDI 16133@<TRIPOS>MOLECULE 16134FARSOG 16135 22 24 1 0 0 16136SMALL 16137USER_CHARGES 16138@<TRIPOS>ATOM 16139 1 S1 3.0494 6.2166 2.6180 S.3 1 FARS 0.4414 16140 2 N1 3.5017 4.9517 1.6328 N.2 1 FARS -0.5095 16141 3 C1 3.9948 5.5014 0.5198 C.2 1 FARS 0.2428 16142 4 C2 4.0018 6.9660 0.5350 C.2 1 FARS 0.2428 16143 5 N2 3.5138 7.4973 1.6592 N.2 1 FARS -0.5095 16144 6 C3 4.5309 4.7412 -0.6045 C.2 1 FARS 0.0920 16145 7 C4 4.5452 7.7441 -0.5735 C.2 1 FARS 0.0920 16146 8 C5 4.1708 3.4612 -0.8952 C.2 1 FARS 0.1300 16147 9 C6 4.1974 9.0332 -0.8376 C.2 1 FARS 0.1300 16148 10 C7 3.1957 2.7427 -0.1396 C.1 1 FARS 0.4921 16149 11 C8 3.2291 9.7452 -0.0672 C.1 1 FARS 0.4921 16150 12 N3 2.3866 2.1392 0.4328 N.1 1 FARS -0.5571 16151 13 N4 2.4257 10.3444 0.5176 N.1 1 FARS -0.5571 16152 14 C1B 5.4897 5.5140 -1.3874 C.2 1 FARS 0.2428 16153 15 C2B 5.4967 6.9786 -1.3723 C.2 1 FARS 0.2428 16154 16 C7B 4.6761 2.7551 -2.0284 C.1 1 FARS 0.4921 16155 17 C8B 4.7095 9.7577 -1.9560 C.1 1 FARS 0.4921 16156 18 N1B 6.4561 4.9766 -2.1367 N.2 1 FARS -0.5095 16157 19 N2B 6.4682 7.5221 -2.1103 N.2 1 FARS -0.5095 16158 20 N3B 5.0424 2.1615 -2.9557 N.1 1 FARS -0.5571 16159 21 N4B 5.0816 10.3668 -2.8709 N.1 1 FARS -0.5571 16160 22 S1B 7.2966 6.2524 -2.8008 S.3 1 FARS 0.4414 16161@<TRIPOS>BOND 16162 1 1 2 1 16163 2 1 5 1 16164 3 2 3 2 16165 4 3 4 1 16166 5 3 6 1 16167 6 4 5 2 16168 7 4 7 1 16169 8 6 8 2 16170 9 6 14 1 16171 10 7 9 2 16172 11 7 15 1 16173 12 8 10 1 16174 13 8 16 1 16175 14 9 11 1 16176 15 9 17 1 16177 16 10 12 3 16178 17 11 13 3 16179 18 14 15 1 16180 19 14 18 2 16181 20 15 19 2 16182 21 16 20 3 16183 22 17 21 3 16184 23 18 22 1 16185 24 19 22 1 16186@<TRIPOS>SUBSTRUCTURE 16187 1 FARS 1 16188@<TRIPOS>COMMENT 16189COMMENT BIS(1,2,5-THIADIAZOLO)-7,7,8,8-TETRACYANOQUINODIMETHANE 16190@<TRIPOS>MOLECULE 16191FARWEA 16192 12 11 1 0 0 16193SMALL 16194USER_CHARGES 16195@<TRIPOS>ATOM 16196 1 S1 0.6568 0.7261 12.3616 S.2 1 CHGB -0.7500 16197 2 S2 1.2433 2.2362 9.8336 S.3 1 CHGB -0.7500 16198 3 N1 0.2750 3.2697 12.1482 N.2 1 CHGB -0.8080 16199 4 N2 1.4038 5.0238 10.9888 N.3 1 CHGB -0.8500 16200 5 C1 0.7356 2.1515 11.4513 C.2 1 CHGB 0.8580 16201 6 C2 0.5497 4.5080 11.9262 C.2 1 CHGB 0.4390 16202 7 C3 -0.1653 5.5203 12.7953 C.3 1 CHGB 0.0610 16203 8 H1 1.0645 5.8511 10.5188 H 1 CHGB 0.4000 16204 9 H2 1.6442 4.2932 10.3077 H 1 CHGB 0.4000 16205 10 H3 -0.5764 5.0421 13.6889 H 1 CHGB 0.0000 16206 11 H4 -0.9820 5.9683 12.2219 H 1 CHGB 0.0000 16207 12 H5 0.5303 6.3071 13.1009 H 1 CHGB 0.0000 16208@<TRIPOS>BOND 16209 1 1 5 2 16210 2 2 5 1 16211 3 3 5 1 16212 4 3 6 2 16213 5 4 6 am 16214 6 4 8 1 16215 7 4 9 1 16216 8 6 7 1 16217 9 7 10 1 16218 10 7 11 1 16219 11 7 12 1 16220@<TRIPOS>SUBSTRUCTURE 16221 1 CHGB 1 16222@<TRIPOS>COMMENT 16223COMMENT ACETAMIDINIUM N-ACETIMIDOYL DITHIOCARBAMATE 16224@<TRIPOS>MOLECULE 16225FASGUB 16226 15 14 1 0 0 16227SMALL 16228USER_CHARGES 16229@<TRIPOS>ATOM 16230 1 C1 1.5463 0.3289 0.5404 C.2 1 UNCH 0.5500 16231 2 N1 1.5434 1.3597 -0.2700 N.2 1 UNCH -0.5030 16232 3 N2 2.0919 1.1234 -1.4964 N.3 1 UNCH -0.6670 16233 4 N3 2.0938 -0.8999 0.2026 N.3 1 UNCH -0.4610 16234 5 N4 2.5573 -1.7386 1.2500 N.3 1 UNCH -0.7090 16235 6 N5 1.0120 0.3629 1.8160 N.3 1 UNCH -0.4610 16236 7 N6 0.0305 1.3508 2.0810 N.3 1 UNCH -0.7090 16237 8 H1 2.3265 2.0271 -1.9187 H 1 UNCH 0.3600 16238 9 H2 1.3632 0.7533 -2.1153 H 1 UNCH 0.3600 16239 10 H3 2.6813 -0.7669 -0.6259 H 1 UNCH 0.4000 16240 11 H4 2.9079 -2.6179 0.8636 H 1 UNCH 0.3600 16241 12 H5 3.3553 -1.2926 1.7139 H 1 UNCH 0.3600 16242 13 H6 0.8596 -0.5827 2.1719 H 1 UNCH 0.4000 16243 14 H7 0.4372 2.2579 1.8241 H 1 UNCH 0.3600 16244 15 H8 -0.7369 1.2381 1.4124 H 1 UNCH 0.3600 16245@<TRIPOS>BOND 16246 1 1 2 2 16247 2 1 4 am 16248 3 1 6 am 16249 4 2 3 1 16250 5 3 8 1 16251 6 3 9 1 16252 7 4 5 1 16253 8 4 10 1 16254 9 5 11 1 16255 10 5 12 1 16256 11 6 7 1 16257 12 6 13 1 16258 13 7 14 1 16259 14 7 15 1 16260@<TRIPOS>SUBSTRUCTURE 16261 1 UNCH 1 16262@<TRIPOS>COMMENT 16263COMMENT 1,2,3-TRIAMINOGUANIDINE (AT 168 DEG.K) 16264@<TRIPOS>MOLECULE 16265FASJIS 16266 39 40 1 0 0 16267SMALL 16268USER_CHARGES 16269@<TRIPOS>ATOM 16270 1 P1 0.6425 2.5491 8.9461 P 1 FASG 1.4843 16271 2 P2 -2.2869 3.9878 8.5526 P 1 FASG 1.5037 16272 3 S1 2.1081 3.8007 8.5873 S.3 1 FASG -0.6773 16273 4 O1 1.1139 1.1041 9.5138 O.3 1 FASG -0.3537 16274 5 O2 -2.1149 5.0672 7.5255 O.3 1 FASG -0.7000 16275 6 N1 -0.4520 2.1931 7.7057 N.3 1 FASG -0.5379 16276 7 N2 -1.9143 2.4611 7.9884 N.3 1 FASG -0.6279 16277 8 N3 -1.2723 4.2355 9.8558 N.3 1 FASG -0.6279 16278 9 N4 -0.3858 3.0699 10.2002 N.3 1 FASG -0.5379 16279 10 N5 -3.8036 3.8335 9.1728 N.3 1 FASG -0.8079 16280 11 C1 1.7312 0.0980 8.8295 C.2 1 FASG 0.0825 16281 12 C2 1.6539 -1.1639 9.4243 C.2 1 FASG -0.1500 16282 13 C3 2.2494 -2.2701 8.8172 C.2 1 FASG -0.1500 16283 14 C4 2.9323 -2.1155 7.6137 C.2 1 FASG -0.1500 16284 15 C5 3.0216 -0.8553 7.0248 C.2 1 FASG -0.1500 16285 16 C6 2.4240 0.2525 7.6335 C.2 1 FASG -0.1500 16286 17 C7 -0.1819 2.6468 6.3441 C.3 1 FASG 0.2700 16287 18 C8 0.1957 3.3140 11.5155 C.3 1 FASG 0.2700 16288 19 C9 -3.9949 3.1638 10.4542 C.3 1 FASG 0.2700 16289 20 C10 -4.6368 5.0315 9.1219 C.3 1 FASG 0.2700 16290 21 H1 -2.2294 1.7819 8.6753 H 1 FASG 0.3600 16291 22 H2 1.1236 -1.2901 10.3647 H 1 FASG 0.1500 16292 23 H3 2.1816 -3.2493 9.2837 H 1 FASG 0.1500 16293 24 H4 3.4000 -2.9735 7.1377 H 1 FASG 0.1500 16294 25 H5 3.5649 -0.7314 6.0909 H 1 FASG 0.1500 16295 26 H6 2.5389 1.2158 7.1517 H 1 FASG 0.1500 16296 27 H7 -0.6908 5.0442 9.6239 H 1 FASG 0.3600 16297 28 H8 -0.1945 3.7378 6.2625 H 1 FASG 0.0000 16298 29 H9 -0.9155 2.2380 5.6396 H 1 FASG 0.0000 16299 30 H10 0.7967 2.2935 6.0080 H 1 FASG 0.0000 16300 31 H11 0.8461 4.1948 11.5221 H 1 FASG 0.0000 16301 32 H12 -0.5894 3.4589 12.2661 H 1 FASG 0.0000 16302 33 H13 0.7866 2.4506 11.8371 H 1 FASG 0.0000 16303 34 H14 -3.4547 2.2125 10.4835 H 1 FASG 0.0000 16304 35 H15 -5.0512 2.9232 10.6189 H 1 FASG 0.0000 16305 36 H16 -3.6459 3.7789 11.2905 H 1 FASG 0.0000 16306 37 H17 -4.6661 5.4354 8.1046 H 1 FASG 0.0000 16307 38 H18 -4.2531 5.8107 9.7890 H 1 FASG 0.0000 16308 39 H19 -5.6746 4.8120 9.3966 H 1 FASG 0.0000 16309@<TRIPOS>BOND 16310 1 1 3 1 16311 2 1 4 1 16312 3 1 6 1 16313 4 1 9 1 16314 5 2 5 1 16315 6 2 7 1 16316 7 2 8 1 16317 8 2 10 1 16318 9 4 11 1 16319 10 6 7 1 16320 11 6 17 1 16321 12 7 21 1 16322 13 8 9 1 16323 14 8 27 1 16324 15 9 18 1 16325 16 10 19 1 16326 17 10 20 1 16327 18 11 12 2 16328 19 11 16 1 16329 20 12 13 1 16330 21 12 22 1 16331 22 13 14 2 16332 23 13 23 1 16333 24 14 15 1 16334 25 14 24 1 16335 26 15 16 2 16336 27 15 25 1 16337 28 16 26 1 16338 29 17 28 1 16339 30 17 29 1 16340 31 17 30 1 16341 32 18 31 1 16342 33 18 32 1 16343 34 18 33 1 16344 35 19 34 1 16345 36 19 35 1 16346 37 19 36 1 16347 38 20 37 1 16348 39 20 38 1 16349 40 20 39 1 16350@<TRIPOS>SUBSTRUCTURE 16351 1 FASG 1 16352@<TRIPOS>COMMENT 16353COMMENT 1,5-DIMETHYL-3-DIMETHYLAMINO-3-OXO-6-PHENOXY-1,2,4,5-TETRA- 16354@<TRIPOS>MOLECULE 16355FATLIV 16356 35 37 1 0 0 16357SMALL 16358USER_CHARGES 16359@<TRIPOS>ATOM 16360 1 P1 -1.8004 -1.7399 9.7905 P 1 FASJ 1.4918 16361 2 O1 -1.1418 -2.1315 11.0846 O.3 1 FASJ -0.7000 16362 3 O2 -0.7659 1.0073 10.4502 O.2 1 FASJ -0.5700 16363 4 O3 0.7598 5.0187 7.6045 O.3 1 FASJ -0.3625 16364 5 N1 -0.8760 -0.6647 8.8871 N.3 1 FASJ -0.6860 16365 6 N2 -3.3191 -1.0947 9.8875 N.3 1 FASJ -0.5839 16366 7 N3 -1.9614 -2.9980 8.7136 N.3 1 FASJ -0.5839 16367 8 C1 -0.5032 0.5654 9.3393 C.2 1 FASJ 0.5438 16368 9 C2 0.2370 1.4180 8.3678 C.2 1 FASJ 0.0862 16369 10 C3 1.0504 0.8668 7.3692 C.2 1 FASJ -0.1500 16370 11 C4 1.7211 1.7064 6.4808 C.2 1 FASJ -0.1500 16371 12 C5 1.5865 3.0906 6.5958 C.2 1 FASJ -0.1500 16372 13 C6 0.7939 3.6515 7.6009 C.2 1 FASJ 0.0825 16373 14 C7 0.1213 2.8118 8.4886 C.2 1 FASJ -0.1500 16374 15 C8 -4.2218 -1.5835 10.9245 C.3 1 FASJ -0.0420 16375 16 C9 -3.6245 -0.2060 11.0052 C.3 1 FASJ -0.0420 16376 17 C10 -0.9533 -4.0535 8.7192 C.3 1 FASJ -0.0420 16377 18 C11 -2.3443 -4.3069 9.2346 C.3 1 FASJ -0.0420 16378 19 C12 0.0213 5.6403 8.6499 C.3 1 FASJ 0.2800 16379 20 H1 -0.8212 -0.8958 7.9117 H 1 FASJ 0.3700 16380 21 H2 1.1959 -0.2062 7.2859 H 1 FASJ 0.1500 16381 22 H3 2.3573 1.2878 5.7049 H 1 FASJ 0.1500 16382 23 H4 2.1137 3.7426 5.9025 H 1 FASJ 0.1500 16383 24 H5 -0.5034 3.2106 9.2824 H 1 FASJ 0.1500 16384 25 H6 -5.2619 -1.6745 10.6414 H 1 FASJ 0.1000 16385 26 H7 -3.8480 -2.3406 11.6028 H 1 FASJ 0.1000 16386 27 H8 -2.8413 -0.0264 11.7330 H 1 FASJ 0.1000 16387 28 H9 -4.2491 0.6457 10.7722 H 1 FASJ 0.1000 16388 29 H10 -0.1465 -3.9777 9.4389 H 1 FASJ 0.1000 16389 30 H11 -0.6856 -4.4623 7.7538 H 1 FASJ 0.1000 16390 31 H12 -2.4842 -4.4019 10.3047 H 1 FASJ 0.1000 16391 32 H13 -3.0256 -4.8787 8.6185 H 1 FASJ 0.1000 16392 33 H14 0.1184 6.7235 8.5288 H 1 FASJ 0.0000 16393 34 H15 -1.0429 5.3918 8.5814 H 1 FASJ 0.0000 16394 35 H16 0.4277 5.3773 9.6322 H 1 FASJ 0.0000 16395@<TRIPOS>BOND 16396 1 1 2 1 16397 2 1 5 1 16398 3 1 6 1 16399 4 1 7 1 16400 5 3 8 2 16401 6 4 13 1 16402 7 4 19 1 16403 8 5 8 am 16404 9 5 20 1 16405 10 6 15 1 16406 11 6 16 1 16407 12 7 17 1 16408 13 7 18 1 16409 14 8 9 1 16410 15 9 10 2 16411 16 9 14 1 16412 17 10 11 1 16413 18 10 21 1 16414 19 11 12 2 16415 20 11 22 1 16416 21 12 13 1 16417 22 12 23 1 16418 23 13 14 2 16419 24 14 24 1 16420 25 15 16 1 16421 26 15 25 1 16422 27 15 26 1 16423 28 16 27 1 16424 29 16 28 1 16425 30 17 18 1 16426 31 17 29 1 16427 32 17 30 1 16428 33 18 31 1 16429 34 18 32 1 16430 35 19 33 1 16431 36 19 34 1 16432 37 19 35 1 16433@<TRIPOS>SUBSTRUCTURE 16434 1 FASJ 1 16435@<TRIPOS>COMMENT 16436COMMENT N-(M-METHOXYBENZOYL-N',N',N'',N'')-DIETHYLENE-TRIAMIDO-PHOS 16437@<TRIPOS>MOLECULE 16438FAXFUF10 16439 15 16 1 0 0 16440SMALL 16441USER_CHARGES 16442@<TRIPOS>ATOM 16443 1 O6 6.7532 1.6440 2.9665 O.2 1 FAXF -0.5700 16444 2 N1 6.4663 1.6440 5.2362 N.3 1 FAXF -0.6854 16445 3 N3 8.2142 1.6440 6.7655 N.2 1 FAXF -0.5994 16446 4 N8 10.8489 1.6440 4.5416 N.3 1 FAXF 0.2996 16447 5 N9 10.4287 1.6440 5.8284 N.2 1 FAXF -0.7068 16448 6 C2 6.9287 1.6440 6.4758 C.2 1 FAXF 0.5588 16449 7 C4 9.1100 1.6440 5.7180 C.2 1 FAXF 0.5838 16450 8 C5 8.6643 1.6440 4.3983 C.2 1 FAXF -0.0860 16451 9 C6 7.2794 1.6440 4.0617 C.2 1 FAXF 1.0370 16452 10 C7 9.8129 1.6440 3.6404 C.2 1 FAXF -0.3016 16453 11 H1 5.4648 1.6440 5.0785 H 1 FAXF 0.4500 16454 12 H2 6.2182 1.6440 7.2931 H 1 FAXF 0.1500 16455 13 H3 8.5931 1.6440 7.7060 H 1 FAXF 0.4500 16456 14 H7 9.9927 1.6440 2.5722 H 1 FAXF 0.1500 16457 15 H8 11.8505 1.6440 4.3527 H 1 FAXF 0.2700 16458@<TRIPOS>BOND 16459 1 1 9 2 16460 2 2 11 1 16461 3 2 9 am 16462 4 2 6 am 16463 5 3 13 1 16464 6 3 7 am 16465 7 3 6 2 16466 8 4 15 1 16467 9 4 10 1 16468 10 4 5 1 16469 11 5 7 2 16470 12 6 12 1 16471 13 7 8 1 16472 14 8 10 2 16473 15 8 9 1 16474 16 10 14 1 16475@<TRIPOS>SUBSTRUCTURE 16476 1 FAXF 1 16477@<TRIPOS>COMMENT 16478COMMENT ALLOPURINOL HYDROCHLORIDE (ANTI-HYPERURICEMIA DRUG) PYRAZOL 16479@<TRIPOS>MOLECULE 16480FAXVAB 16481 22 23 1 0 0 16482SMALL 16483USER_CHARGES 16484@<TRIPOS>ATOM 16485 1 S1 2.9770 6.5910 -2.4777 S.1 1 FAXV 1.5760 16486 2 O1 4.0807 6.1929 -3.3175 O.2 1 FAXV -0.6500 16487 3 O2 2.8997 7.9200 -1.9195 O.2 1 FAXV -0.6500 16488 4 O3 1.3882 4.8371 0.4920 O.2 1 FAXV -0.5700 16489 5 N1 1.5830 6.3184 -3.3615 N.3 1 FAXV -0.7570 16490 6 N2 2.7566 5.4839 -1.2508 N.3 1 FAXV -0.7300 16491 7 C1 0.3742 6.3822 -2.6108 C.2 1 FAXV 0.1990 16492 8 C2 -0.7916 6.7898 -3.2667 C.2 1 FAXV -0.1500 16493 9 C3 -2.0158 6.7800 -2.5952 C.2 1 FAXV -0.1500 16494 10 C4 -2.0856 6.3331 -1.2776 C.2 1 FAXV -0.1500 16495 11 C5 -0.9321 5.8828 -0.6344 C.2 1 FAXV -0.1500 16496 12 C6 0.3011 5.8921 -1.3045 C.2 1 FAXV 0.0862 16497 13 C7 1.5004 5.3713 -0.6053 C.2 1 FAXV 0.7201 16498 14 C8 3.9878 5.1267 -0.5217 C.3 1 FAXV 0.3557 16499 15 H1 1.6035 6.8718 -4.2174 H 1 FAXV 0.4200 16500 16 H2 -0.7615 7.1216 -4.3014 H 1 FAXV 0.1500 16501 17 H3 -2.9179 7.1132 -3.1039 H 1 FAXV 0.1500 16502 18 H4 -3.0395 6.3218 -0.7545 H 1 FAXV 0.1500 16503 19 H5 -1.0000 5.5158 0.3886 H 1 FAXV 0.1500 16504 20 H6 4.2162 5.8888 0.2293 H 1 FAXV 0.0000 16505 21 H7 3.8582 4.1633 -0.0178 H 1 FAXV 0.0000 16506 22 H8 4.8425 5.0137 -1.1943 H 1 FAXV 0.0000 16507@<TRIPOS>BOND 16508 1 1 6 1 16509 2 1 5 1 16510 3 1 3 2 16511 4 1 2 2 16512 5 4 13 2 16513 6 5 15 1 16514 7 5 7 1 16515 8 6 14 1 16516 9 6 13 am 16517 10 7 12 1 16518 11 7 8 2 16519 12 8 16 1 16520 13 8 9 1 16521 14 9 17 1 16522 15 9 10 2 16523 16 10 18 1 16524 17 10 11 1 16525 18 11 19 1 16526 19 11 12 2 16527 20 12 13 1 16528 21 14 22 1 16529 22 14 21 1 16530 23 14 20 1 16531@<TRIPOS>SUBSTRUCTURE 16532 1 FAXV 1 16533@<TRIPOS>COMMENT 16534COMMENT 3-ISOPROPYL-1H-2,1,3-BENZOTHIADIAZIN-4(3H)-ONE 2,2-DIOXIDE 16535@<TRIPOS>MOLECULE 16536FAXVEF 16537 24 24 1 0 0 16538SMALL 16539USER_CHARGES 16540@<TRIPOS>ATOM 16541 1 N1 4.8391 5.3110 8.1200 N.2 1 FAXV -0.2100 16542 2 C2 4.7012 4.6073 9.2693 C.2 1 FAXV 0.2110 16543 3 C3 3.4724 4.5369 9.9146 C.2 1 FAXV -0.1500 16544 4 C4 2.3803 5.2027 9.3744 C.2 1 FAXV -0.1500 16545 5 C5 2.5373 5.9284 8.2012 C.2 1 FAXV -0.1500 16546 6 C6 3.7839 5.9727 7.5879 C.2 1 FAXV 0.2110 16547 7 C7 6.1661 5.3847 7.4610 C.3 1 FAXV 0.4880 16548 8 C8 6.4663 4.0998 6.6942 C.3 1 FAXV 0.0000 16549 9 C9 5.5524 3.8947 5.4851 C.3 1 FAXV 0.0000 16550 10 C10 5.9522 2.6609 4.6905 C.3 1 FAXV 0.0000 16551 11 H2 5.5809 4.1041 9.6607 H 1 FAXV 0.1500 16552 12 H3 3.3664 3.9669 10.8353 H 1 FAXV 0.1500 16553 13 H4 1.4100 5.1580 9.8677 H 1 FAXV 0.1500 16554 14 H5 1.6916 6.4576 7.7668 H 1 FAXV 0.1500 16555 15 H6 3.9457 6.5288 6.6688 H 1 FAXV 0.1500 16556 16 H71 6.9054 5.5475 8.2540 H 1 FAXV 0.0000 16557 17 H72 6.1852 6.2618 6.8053 H 1 FAXV 0.0000 16558 18 H81 6.3889 3.2332 7.3613 H 1 FAXV 0.0000 16559 19 H82 7.5072 4.1433 6.3509 H 1 FAXV 0.0000 16560 20 H91 5.5959 4.7729 4.8307 H 1 FAXV 0.0000 16561 21 H92 4.5130 3.7799 5.8105 H 1 FAXV 0.0000 16562 22 H101 5.2850 2.5300 3.8328 H 1 FAXV 0.0000 16563 23 H102 6.9759 2.7514 4.3133 H 1 FAXV 0.0000 16564 24 H103 5.8917 1.7597 5.3089 H 1 FAXV 0.0000 16565@<TRIPOS>BOND 16566 1 1 7 1 16567 2 1 6 2 16568 3 1 2 1 16569 4 2 11 1 16570 5 2 3 2 16571 6 3 12 1 16572 7 3 4 1 16573 8 4 13 1 16574 9 4 5 2 16575 10 5 14 1 16576 11 5 6 1 16577 12 6 15 1 16578 13 7 17 1 16579 14 7 16 1 16580 15 7 8 1 16581 16 8 19 1 16582 17 8 18 1 16583 18 8 9 1 16584 19 9 21 1 16585 20 9 20 1 16586 21 9 10 1 16587 22 10 24 1 16588 23 10 23 1 16589 24 10 22 1 16590@<TRIPOS>SUBSTRUCTURE 16591 1 FAXV 1 16592@<TRIPOS>COMMENT 16593COMMENT N-N-BUTYLPYRIDINIUM CHLORIDE 16594@<TRIPOS>MOLECULE 16595FAXVIJ 16596 26 28 1 0 0 16597SMALL 16598USER_CHARGES 16599@<TRIPOS>ATOM 16600 1 C1 2.8032 3.2932 4.3071 C.2 1 FAXV -0.1810 16601 2 C2 2.3093 2.1546 3.7916 C.2 1 FAXV -0.1500 16602 3 C3 1.1880 1.5082 4.4482 C.2 1 FAXV -0.1500 16603 4 C4 0.6280 2.0337 5.5531 C.2 1 FAXV -0.1050 16604 5 C41 1.1377 3.2458 6.0996 C.2 1 FAXV 0.1415 16605 6 N5 0.7329 3.9468 7.1339 N.2 1 FAXV -0.5653 16606 7 C51 1.5771 5.0185 7.1971 C.2 1 FAXV 0.2272 16607 8 C6 1.5589 6.0790 8.1198 C.2 1 FAXV -0.1500 16608 9 C7 2.5171 7.1033 8.0350 C.2 1 FAXV -0.1435 16609 10 C71 2.4795 8.2585 9.0067 C.3 1 FAXV 1.1635 16610 11 F1 1.9770 7.9187 10.2244 F 1 FAXV -0.3400 16611 12 F2 3.7127 8.7843 9.2450 F 1 FAXV -0.3400 16612 13 F3 1.7136 9.2861 8.5524 F 1 FAXV -0.3400 16613 14 C8 3.4828 7.0528 7.0203 C.2 1 FAXV -0.1500 16614 15 C9 3.5157 5.9889 6.0965 C.2 1 FAXV 0.1330 16615 16 N9 4.5840 6.0081 5.1176 N.2 1 FAXV 0.9070 16616 17 O91 4.6373 6.9858 4.3620 O.3 1 FAXV -0.5200 16617 18 O92 5.3654 5.0496 5.1204 O.2 1 FAXV -0.5200 16618 19 C91 2.5425 4.9786 6.1890 C.2 1 FAXV -0.1516 16619 20 N10 2.2333 3.8369 5.4635 N.3 1 FAXV 0.3342 16620 21 H1 3.6342 3.8028 3.8412 H 1 FAXV 0.1500 16621 22 H2 2.7254 1.7034 2.8964 H 1 FAXV 0.1500 16622 23 H3 0.8094 0.5848 4.0197 H 1 FAXV 0.1500 16623 24 H4 -0.2124 1.5571 6.0454 H 1 FAXV 0.1500 16624 25 H6 0.7927 6.0898 8.8924 H 1 FAXV 0.1500 16625 26 H8 4.2267 7.8496 6.9515 H 1 FAXV 0.1500 16626@<TRIPOS>BOND 16627 1 1 21 1 16628 2 1 20 1 16629 3 1 2 2 16630 4 2 22 1 16631 5 2 3 1 16632 6 3 23 1 16633 7 3 4 2 16634 8 4 24 1 16635 9 4 5 1 16636 10 5 20 am 16637 11 5 6 2 16638 12 6 7 1 16639 13 7 19 2 16640 14 7 8 1 16641 15 8 25 1 16642 16 8 9 2 16643 17 9 14 1 16644 18 9 10 1 16645 19 10 13 1 16646 20 10 12 1 16647 21 10 11 1 16648 22 14 26 1 16649 23 14 15 2 16650 24 15 19 1 16651 25 15 16 1 16652 26 16 18 2 16653 27 16 17 1 16654 28 19 20 1 16655@<TRIPOS>SUBSTRUCTURE 16656 1 FAXV 1 16657@<TRIPOS>COMMENT 16658COMMENT 9-NITRO-7-TRIFLUOROMETHYLPYRIDO(1,2-A)BENZIMIDAZOLE (AT 123 16659@<TRIPOS>MOLECULE 16660FAZBAJ 16661 12 11 1 0 0 16662SMALL 16663USER_CHARGES 16664@<TRIPOS>ATOM 16665 1 S1 0.8179 10.7797 1.4769 S.3 1 FAZB -0.3310 16666 2 O1 0.5692 8.6464 3.0858 O.3 1 FAZB -0.8500 16667 3 C1 0.3748 9.8957 3.0041 C.2 1 FAZB -0.0490 16668 4 C2 -0.1561 10.6940 3.9810 C.2 1 FAZB 0.1300 16669 5 C3 -0.3625 12.1034 3.8564 C.1 1 FAZB 0.4921 16670 6 C4 -0.5538 10.1397 5.2421 C.1 1 FAZB 0.4921 16671 7 N3 -0.5541 13.2512 3.8141 N.1 1 FAZB -0.5571 16672 8 N4 -0.9074 9.7925 6.2963 N.1 1 FAZB -0.5571 16673 9 C5 1.4685 9.4448 0.4433 C.3 1 FAZB 0.2300 16674 10 H1 2.3486 8.9841 0.9009 H 1 FAZB 0.0000 16675 11 H2 0.7048 8.6859 0.2514 H 1 FAZB 0.0000 16676 12 H3 1.7727 9.8655 -0.5195 H 1 FAZB 0.0000 16677@<TRIPOS>BOND 16678 1 1 3 1 16679 2 1 9 1 16680 3 2 3 1 16681 4 3 4 2 16682 5 4 5 1 16683 6 4 6 1 16684 7 5 7 3 16685 8 6 8 3 16686 9 9 10 1 16687 10 9 11 1 16688 11 9 12 1 16689@<TRIPOS>SUBSTRUCTURE 16690 1 FAZB 1 16691@<TRIPOS>COMMENT 16692COMMENT POTASSIUM 1,1-DICYANO-3-THIA-BUT-1-EN-2-OLATE 16693@<TRIPOS>MOLECULE 16694FAZKUM 16695 12 11 1 0 0 16696SMALL 16697USER_CHARGES 16698@<TRIPOS>ATOM 16699 1 CL1 5.3681 0.2721 3.2548 CL 1 UNCH -0.1400 16700 2 CL2 5.2602 0.0678 -1.2213 CL 1 UNCH -0.3701 16701 3 CL3 6.7938 2.8342 -0.1351 CL 1 UNCH -0.3701 16702 4 CL4 3.7611 2.0841 0.9086 CL 1 UNCH -0.3701 16703 5 SI1 5.5554 1.3045 0.3608 SI 1 UNCH 1.3393 16704 6 C1 6.3370 0.3246 1.7529 C.2 1 UNCH -0.0890 16705 7 C1B 7.5380 -0.3246 1.7108 C.2 1 UNCH -0.0890 16706 8 CL1B 8.5069 -0.2721 0.2089 CL 1 UNCH -0.1400 16707 9 SI1B 8.3196 -1.3045 3.1029 SI 1 UNCH 1.3393 16708 10 CL2B 8.6148 -0.0678 4.6850 CL 1 UNCH -0.3701 16709 11 CL3B 7.0812 -2.8342 3.5988 CL 1 UNCH -0.3701 16710 12 CL4B 10.1139 -2.0841 2.5551 CL 1 UNCH -0.3701 16711@<TRIPOS>BOND 16712 1 1 6 1 16713 2 2 5 1 16714 3 3 5 1 16715 4 4 5 1 16716 5 5 6 1 16717 6 6 7 2 16718 7 7 8 1 16719 8 7 9 1 16720 9 9 10 1 16721 10 9 11 1 16722 11 9 12 1 16723@<TRIPOS>SUBSTRUCTURE 16724 1 UNCH 1 16725@<TRIPOS>COMMENT 16726COMMENT TRANS-1,2-DICHLORO-1,2-BIS(TRICHLOROSILYL)-ETHENE (AT -40 D 16727@<TRIPOS>MOLECULE 16728FBATNB 16729 32 32 1 0 0 16730SMALL 16731USER_CHARGES 16732@<TRIPOS>ATOM 16733 1 C1 3.2215 1.3527 1.6487 C.2 1 FBAT 0.1000 16734 2 C2 4.9208 1.7541 -1.0093 C.3 1 FBAT 0.0000 16735 3 C3 4.1922 0.5252 2.2571 C.2 1 FBAT 0.1330 16736 4 C4 3.8797 -0.6462 2.9824 C.2 1 FBAT -0.1500 16737 5 C5 2.5452 -1.0131 3.1483 C.2 1 FBAT 0.1330 16738 6 C6 1.5340 -0.2123 2.6235 C.2 1 FBAT -0.1500 16739 7 C7 1.8865 0.9506 1.9084 C.2 1 FBAT 0.1330 16740 8 C8 3.6619 2.5134 -0.5784 C.3 1 FBAT 0.3691 16741 9 C9 2.4510 1.9236 -1.3163 C.3 1 FBAT 0.0000 16742 10 C10 3.8004 3.9877 -1.0127 C.3 1 FBAT 0.0000 16743 11 F1 4.6521 3.0952 1.4545 F 1 FBAT -0.0530 16744 12 H1 4.6826 -1.2452 3.4152 H 1 FBAT 0.1500 16745 13 H2 5.8159 2.1430 -0.5132 H 1 FBAT 0.0000 16746 14 H3 5.0849 1.8456 -2.0896 H 1 FBAT 0.0000 16747 15 H4 0.4832 -0.4624 2.7744 H 1 FBAT 0.1500 16748 16 H5 1.5389 2.4898 -1.1027 H 1 FBAT 0.0000 16749 17 H6 2.5996 1.9542 -2.4023 H 1 FBAT 0.0000 16750 18 H7 2.2789 0.8767 -1.0452 H 1 FBAT 0.0000 16751 19 H8 4.6806 4.4582 -0.5598 H 1 FBAT 0.0000 16752 20 H9 2.9249 4.5724 -0.7066 H 1 FBAT 0.0000 16753 21 H10 3.9009 4.0761 -2.1004 H 1 FBAT 0.0000 16754 22 H11 4.8366 0.6852 -0.7895 H 1 FBAT 0.0000 16755 23 N1 3.4633 2.5102 0.8981 N.3 1 FBAT -0.4161 16756 24 N2 5.6089 0.8285 2.2125 N.2 1 FBAT 0.9070 16757 25 N3 2.2053 -2.2277 3.9006 N.2 1 FBAT 0.9070 16758 26 N4 0.7710 1.7883 1.4929 N.2 1 FBAT 0.9070 16759 27 O1 6.2725 0.2500 1.3439 O.3 1 FBAT -0.5200 16760 28 O2 6.0536 1.5556 3.1082 O.2 1 FBAT -0.5200 16761 29 O3 3.1416 -2.9230 4.3137 O.3 1 FBAT -0.5200 16762 30 O4 1.0053 -2.4771 4.0691 O.2 1 FBAT -0.5200 16763 31 O5 -0.0655 1.2610 0.7477 O.3 1 FBAT -0.5200 16764 32 O6 0.7141 2.9350 1.9502 O.2 1 FBAT -0.5200 16765@<TRIPOS>BOND 16766 1 1 23 1 16767 2 1 7 2 16768 3 1 3 1 16769 4 2 22 1 16770 5 2 14 1 16771 6 2 13 1 16772 7 2 8 1 16773 8 3 24 1 16774 9 3 4 2 16775 10 4 12 1 16776 11 4 5 1 16777 12 5 25 1 16778 13 5 6 2 16779 14 6 15 1 16780 15 6 7 1 16781 16 7 26 1 16782 17 8 23 1 16783 18 8 10 1 16784 19 8 9 1 16785 20 9 18 1 16786 21 9 17 1 16787 22 9 16 1 16788 23 10 21 1 16789 24 10 20 1 16790 25 10 19 1 16791 26 11 23 1 16792 27 24 28 2 16793 28 24 27 1 16794 29 25 30 2 16795 30 25 29 1 16796 31 26 32 2 16797 32 26 31 1 16798@<TRIPOS>SUBSTRUCTURE 16799 1 FBAT 1 16800@<TRIPOS>COMMENT 16801COMMENT 1-(N-FLUORO-N-T-BUTYL)AMINO-2,4,6-TRINITROBENZENE 16802@<TRIPOS>MOLECULE 16803FECXEQ 16804 24 24 1 0 0 16805SMALL 16806USER_CHARGES 16807@<TRIPOS>ATOM 16808 1 C1 4.8289 2.9791 4.2466 C.2 1 UNCH 0.3900 16809 2 C2 3.3497 2.8789 4.4138 C.2 1 UNCH 0.5556 16810 3 C3 2.7895 1.5119 4.6520 C.2 1 UNCH 0.0144 16811 4 C4 3.3529 0.7588 5.7589 C.2 1 UNCH -0.1500 16812 5 C5 4.4360 1.0991 6.4707 C.2 1 UNCH -0.0500 16813 6 C6 1.7527 1.0941 3.8800 C.2 1 UNCH -0.2764 16814 7 C7 1.1958 1.8918 2.7171 C.3 1 UNCH 0.1382 16815 8 C8 1.0180 -0.2176 4.0432 C.3 1 UNCH 0.1382 16816 9 C9 6.4016 2.3033 7.3407 C.3 1 UNCH 0.3691 16817 10 N1 5.3413 2.1418 6.3326 N.3 1 UNCH -0.4271 16818 11 N2 5.7273 2.6465 5.1183 N.2 1 UNCH -0.4920 16819 12 O1 2.6804 3.8957 4.2808 O.2 1 UNCH -0.5700 16820 13 H1 5.1412 3.3923 3.2755 H 1 UNCH 0.0600 16821 14 H4 2.8277 -0.1303 6.0894 H 1 UNCH 0.1500 16822 15 H5 4.6781 0.4766 7.3316 H 1 UNCH 0.1500 16823 16 H71 1.8994 2.6239 2.3128 H 1 UNCH 0.0000 16824 17 H72 0.2798 2.4085 3.0204 H 1 UNCH 0.0000 16825 18 H73 0.9510 1.2260 1.8815 H 1 UNCH 0.0000 16826 19 H81 1.3611 -0.8328 4.8755 H 1 UNCH 0.0000 16827 20 H82 1.1252 -0.8219 3.1357 H 1 UNCH 0.0000 16828 21 H83 -0.0488 -0.0271 4.2043 H 1 UNCH 0.0000 16829 22 H91 5.9926 2.2094 8.3527 H 1 UNCH 0.0000 16830 23 H92 6.8601 3.2955 7.2631 H 1 UNCH 0.0000 16831 24 H93 7.1800 1.5453 7.2016 H 1 UNCH 0.0000 16832@<TRIPOS>BOND 16833 1 1 2 1 16834 2 1 11 2 16835 3 1 13 1 16836 4 2 3 1 16837 5 2 12 2 16838 6 3 4 1 16839 7 3 6 2 16840 8 4 5 2 16841 9 4 14 1 16842 10 5 10 1 16843 11 5 15 1 16844 12 6 7 1 16845 13 6 8 1 16846 14 7 16 1 16847 15 7 17 1 16848 16 7 18 1 16849 17 8 19 1 16850 18 8 20 1 16851 19 8 21 1 16852 20 9 10 1 16853 21 9 22 1 16854 22 9 23 1 16855 23 9 24 1 16856 24 10 11 1 16857@<TRIPOS>SUBSTRUCTURE 16858 1 UNCH 1 16859@<TRIPOS>COMMENT 16860COMMENT 4,5-DIHYDRO-5-ISOPROPYLIDENE-1-METHYL-1H-1,2-DIAZEPIN-4-ONE 16861@<TRIPOS>MOLECULE 16862FEGSEP 16863 18 18 1 0 0 16864SMALL 16865USER_CHARGES 16866@<TRIPOS>ATOM 16867 1 P1 -0.6778 1.1572 7.7803 P 1 UNCH 1.2424 16868 2 O1 0.8565 1.0196 7.3344 O.3 1 UNCH -0.7712 16869 3 O2 -1.3885 0.4642 6.5190 O.3 1 UNCH -0.7712 16870 4 O3 -1.1233 2.5660 7.9788 O.3 1 UNCH -0.7000 16871 5 O4 -4.0773 0.6985 10.4562 O.2 1 UNCH -0.5700 16872 6 N1 -2.3157 -0.2762 9.3364 N.3 1 UNCH -0.7301 16873 7 C1 -0.9130 0.0127 9.1530 C.3 1 UNCH 0.3001 16874 8 C2 -0.5140 0.5767 10.5059 C.3 1 UNCH 0.0000 16875 9 C3 -1.7732 1.2971 10.9875 C.3 1 UNCH 0.0610 16876 10 C4 -2.8813 0.5653 10.2730 C.2 1 UNCH 0.5690 16877 11 H1 1.2606 0.1392 7.4409 H 1 UNCH 0.5000 16878 12 H2 -1.4370 1.0897 5.7685 H 1 UNCH 0.5000 16879 13 H3 -0.3965 -0.9268 8.9350 H 1 UNCH 0.0000 16880 14 H4 -2.9161 -0.6526 8.6095 H 1 UNCH 0.3700 16881 15 H5 0.3545 1.2395 10.4595 H 1 UNCH 0.0000 16882 16 H6 -0.2834 -0.2423 11.1987 H 1 UNCH 0.0000 16883 17 H7 -1.7807 2.3462 10.6789 H 1 UNCH 0.0000 16884 18 H8 -1.8907 1.2218 12.0712 H 1 UNCH 0.0000 16885@<TRIPOS>BOND 16886 1 1 2 1 16887 2 1 3 1 16888 3 1 4 1 16889 4 1 7 1 16890 5 2 11 1 16891 6 3 12 1 16892 7 5 10 2 16893 8 6 7 1 16894 9 6 10 am 16895 10 6 14 1 16896 11 7 8 1 16897 12 7 13 1 16898 13 8 9 1 16899 14 8 15 1 16900 15 8 16 1 16901 16 9 10 1 16902 17 9 17 1 16903 18 9 18 1 16904@<TRIPOS>SUBSTRUCTURE 16905 1 UNCH 1 16906@<TRIPOS>COMMENT 16907COMMENT 5-OXO-2-PYRROLIDINYL-PHOSPHONIC ACID 16908@<TRIPOS>MOLECULE 16909FEHDAX 16910 14 14 1 0 0 16911SMALL 16912USER_CHARGES 16913@<TRIPOS>ATOM 16914 1 C1 0.6760 2.6762 0.8913 C.2 1 UNCH -0.0800 16915 2 C2 0.1919 3.4858 1.9428 C.3 1 UNCH -0.0600 16916 3 C3 1.6972 3.0280 1.7919 C.3 1 UNCH -0.1600 16917 4 C4 0.3926 2.0279 -0.2173 C.2 1 UNCH -0.3000 16918 5 C5 -0.6235 2.8634 3.0037 C.2 1 UNCH 0.6300 16919 6 O1 -0.2448 2.8230 4.1656 O.2 1 UNCH -0.5700 16920 7 N1 -1.8306 2.3699 2.6100 N.3 1 UNCH -0.8000 16921 8 H1 -0.0244 4.5234 1.7241 H 1 UNCH 0.1000 16922 9 H2 2.0638 2.2595 2.4595 H 1 UNCH 0.1000 16923 10 H3 2.4176 3.7660 1.4689 H 1 UNCH 0.1000 16924 11 H4 -0.6117 2.0134 -0.6241 H 1 UNCH 0.1500 16925 12 H5 1.1658 1.4921 -0.7581 H 1 UNCH 0.1500 16926 13 H6 -2.0780 2.2896 1.6349 H 1 UNCH 0.3700 16927 14 H7 -2.3713 1.8631 3.2972 H 1 UNCH 0.3700 16928@<TRIPOS>BOND 16929 1 1 2 1 16930 2 1 3 1 16931 3 1 4 2 16932 4 2 3 1 16933 5 2 5 1 16934 6 2 8 1 16935 7 3 9 1 16936 8 3 10 1 16937 9 4 11 1 16938 10 4 12 1 16939 11 5 6 2 16940 12 5 7 am 16941 13 7 13 1 16942 14 7 14 1 16943@<TRIPOS>SUBSTRUCTURE 16944 1 UNCH 1 16945@<TRIPOS>COMMENT 16946COMMENT METHYLENECYCLOPROPANE-2-CARBOXAMIDE 16947@<TRIPOS>MOLECULE 16948FEJJEJ 16949 25 26 1 0 0 16950SMALL 16951USER_CHARGES 16952@<TRIPOS>ATOM 16953 1 O1 0.9647 5.8810 0.4170 O.2 1 UNCH -0.5700 16954 2 C1 0.7759 5.4481 -0.6979 C.2 1 UNCH 0.7010 16955 3 C2 1.1305 4.2360 -1.4336 C.2 1 UNCH -0.1750 16956 4 C3 0.0653 4.6405 -2.4446 C.3 1 UNCH 0.3630 16957 5 N1 0.0453 5.9224 -1.7367 N.3 1 UNCH -0.6550 16958 6 C4 1.8721 3.2087 -1.2183 C.1 1 UNCH -0.0990 16959 7 C5 2.6220 2.1735 -0.9951 C.2 1 UNCH -0.2350 16960 8 C6 -1.2591 3.8766 -2.3668 C.3 1 UNCH 0.1435 16961 9 C7 -2.3364 4.5922 -3.1478 C.2 1 UNCH -0.1435 16962 10 C8 -2.3566 4.5382 -4.5484 C.2 1 UNCH -0.1500 16963 11 C9 -3.3424 5.2152 -5.2678 C.2 1 UNCH -0.1500 16964 12 C10 -4.3166 5.9507 -4.5958 C.2 1 UNCH -0.1500 16965 13 C11 -4.3079 6.0085 -3.2037 C.2 1 UNCH -0.1500 16966 14 C12 -3.3231 5.3327 -2.4817 C.2 1 UNCH -0.1500 16967 15 H1 -0.7502 6.5012 -1.5110 H 1 UNCH 0.3700 16968 16 H2 0.4332 4.7590 -3.4718 H 1 UNCH 0.0000 16969 17 H3 2.9196 1.5171 -1.8045 H 1 UNCH 0.1500 16970 18 H4 2.9827 1.9610 0.0053 H 1 UNCH 0.1500 16971 19 H5 -1.5834 3.7406 -1.3265 H 1 UNCH 0.0000 16972 20 H6 -1.1345 2.8668 -2.7785 H 1 UNCH 0.0000 16973 21 H7 -1.6056 3.9673 -5.0902 H 1 UNCH 0.1500 16974 22 H8 -3.3514 5.1680 -6.3538 H 1 UNCH 0.1500 16975 23 H9 -5.0847 6.4764 -5.1571 H 1 UNCH 0.1500 16976 24 H10 -5.0711 6.5785 -2.6798 H 1 UNCH 0.1500 16977 25 H11 -3.3369 5.3849 -1.3950 H 1 UNCH 0.1500 16978@<TRIPOS>BOND 16979 1 1 2 2 16980 2 2 3 1 16981 3 2 5 am 16982 4 3 4 1 16983 5 3 6 2 16984 6 4 5 1 16985 7 4 8 1 16986 8 4 16 1 16987 9 5 15 1 16988 10 6 7 2 16989 11 7 17 1 16990 12 7 18 1 16991 13 8 9 1 16992 14 8 19 1 16993 15 8 20 1 16994 16 9 10 2 16995 17 9 14 1 16996 18 10 11 1 16997 19 10 21 1 16998 20 11 12 2 16999 21 11 22 1 17000 22 12 13 1 17001 23 12 23 1 17002 24 13 14 2 17003 25 13 24 1 17004 26 14 25 1 17005@<TRIPOS>SUBSTRUCTURE 17006 1 UNCH 1 17007@<TRIPOS>COMMENT 17008COMMENT 4-BENZYL-3-VINYLIDENE-AZETIDIN-2-ONE 17009@<TRIPOS>MOLECULE 17010FEJKIO 17011 38 40 1 0 0 17012SMALL 17013USER_CHARGES 17014@<TRIPOS>ATOM 17015 1 N1 0.0324 0.7694 8.3422 N.3 1 CHGB -0.9590 17016 2 C1 -0.3043 1.2439 9.7526 C.3 1 CHGB 0.5030 17017 3 C2 -1.0858 1.0714 7.3484 C.3 1 CHGB 0.5030 17018 4 C3 1.3602 1.3361 7.8453 C.3 1 CHGB 0.5980 17019 5 C4 2.5450 0.8759 8.6298 C.3 1 CHGB -0.1950 17020 6 C5 3.0877 1.6768 9.7889 C.3 1 CHGB -0.2000 17021 7 C6 3.8540 1.6127 8.4976 C.3 1 CHGB -0.2000 17022 8 H1 0.1835 -0.2506 8.3654 H 1 CHGB 0.4500 17023 9 H2 0.4894 0.8973 10.4194 H 1 CHGB 0.0000 17024 10 H3 -0.3239 2.3388 9.7284 H 1 CHGB 0.0000 17025 11 H4 -0.8028 0.6200 6.3922 H 1 CHGB 0.0000 17026 12 H5 -1.1351 2.1609 7.2436 H 1 CHGB 0.0000 17027 13 H6 1.2602 2.4279 7.8446 H 1 CHGB 0.0000 17028 14 H7 1.4693 0.9963 6.8093 H 1 CHGB 0.0000 17029 15 H8 2.6225 -0.2063 8.6700 H 1 CHGB 0.1000 17030 16 H9 3.5113 1.1459 10.6372 H 1 CHGB 0.1000 17031 17 H10 2.6552 2.6367 10.0495 H 1 CHGB 0.1000 17032 18 H11 4.7745 1.0346 8.4862 H 1 CHGB 0.1000 17033 19 H12 3.9103 2.5151 7.8968 H 1 CHGB 0.1000 17034 20 C2B -1.6648 0.6800 10.2314 C.3 1 CHGB 0.5030 17035 21 C1B -2.4462 0.5075 7.8273 C.3 1 CHGB 0.5030 17036 22 N1B -2.7829 0.9820 9.2375 N.3 1 CHGB -0.9590 17037 23 H4B -1.9478 1.1314 11.1876 H 1 CHGB 0.0000 17038 24 H5B -1.6154 -0.4095 10.3362 H 1 CHGB 0.0000 17039 25 H2B -3.2399 0.8541 7.1604 H 1 CHGB 0.0000 17040 26 H3B -2.4266 -0.5874 7.8514 H 1 CHGB 0.0000 17041 27 C3B -4.1107 0.4153 9.7345 C.3 1 CHGB 0.5980 17042 28 H1B -2.9340 2.0020 9.2144 H 1 CHGB 0.4500 17043 29 C4B -5.2955 0.8755 8.9500 C.3 1 CHGB -0.1950 17044 30 H6B -4.0107 -0.6765 9.7352 H 1 CHGB 0.0000 17045 31 H7B -4.2199 0.7551 10.7705 H 1 CHGB 0.0000 17046 32 C5B -5.8383 0.0746 7.7909 C.3 1 CHGB -0.2000 17047 33 C6B -6.6045 0.1387 9.0822 C.3 1 CHGB -0.2000 17048 34 H8B -5.3730 1.9577 8.9098 H 1 CHGB 0.1000 17049 35 H9B -6.2618 0.6055 6.9426 H 1 CHGB 0.1000 17050 36 H10B -5.4057 -0.8853 7.5303 H 1 CHGB 0.1000 17051 37 H11B -7.5251 0.7168 9.0936 H 1 CHGB 0.1000 17052 38 H12B -6.6609 -0.7637 9.6830 H 1 CHGB 0.1000 17053@<TRIPOS>BOND 17054 1 1 2 1 17055 2 1 3 1 17056 3 1 4 1 17057 4 1 8 1 17058 5 2 9 1 17059 6 2 10 1 17060 7 2 20 1 17061 8 3 11 1 17062 9 3 12 1 17063 10 3 21 1 17064 11 4 5 1 17065 12 4 13 1 17066 13 4 14 1 17067 14 5 6 1 17068 15 5 7 1 17069 16 5 15 1 17070 17 6 7 1 17071 18 6 16 1 17072 19 6 17 1 17073 20 7 18 1 17074 21 7 19 1 17075 22 20 22 1 17076 23 20 23 1 17077 24 20 24 1 17078 25 21 22 1 17079 26 21 25 1 17080 27 21 26 1 17081 28 22 27 1 17082 29 22 28 1 17083 30 27 29 1 17084 31 27 30 1 17085 32 27 31 1 17086 33 29 32 1 17087 34 29 33 1 17088 35 29 34 1 17089 36 32 33 1 17090 37 32 35 1 17091 38 32 36 1 17092 39 33 37 1 17093 40 33 38 1 17094@<TRIPOS>SUBSTRUCTURE 17095 1 CHGB 1 17096@<TRIPOS>COMMENT 17097COMMENT 1,4-BIS(CYCLOPROPYLMETHYL)PIPERAZINE DIHYDROCHLORIDE (INOTR 17098@<TRIPOS>MOLECULE 17099FELYIE 17100 20 20 1 0 0 17101SMALL 17102USER_CHARGES 17103@<TRIPOS>ATOM 17104 1 S1 2.2716 1.8212 2.5900 S.2 1 UNCH -0.3800 17105 2 O1 5.9486 1.2800 1.2276 O.3 1 UNCH -0.2800 17106 3 O2 2.5553 1.0620 -2.0254 O.3 1 UNCH -0.6800 17107 4 N1 3.5092 0.4159 0.6220 N.3 1 UNCH -0.7301 17108 5 C1 3.5774 1.2814 1.6954 C.2 1 UNCH 0.5250 17109 6 C2 4.9180 1.7295 2.0230 C.2 1 UNCH 0.0550 17110 7 C3 5.4472 2.5555 3.0026 C.2 1 UNCH -0.1500 17111 8 C4 6.8471 2.6078 2.7954 C.2 1 UNCH -0.1500 17112 9 C5 7.1003 1.8149 1.7040 C.2 1 UNCH -0.0100 17113 10 C6 2.3163 -0.1906 0.0349 C.3 1 UNCH 0.3001 17114 11 C7 1.6421 0.7334 -0.9794 C.3 1 UNCH 0.2800 17115 12 H1 4.8886 3.0621 3.7785 H 1 UNCH 0.1500 17116 13 H2 7.5792 3.1560 3.3718 H 1 UNCH 0.1500 17117 14 H3 8.0001 1.5425 1.1696 H 1 UNCH 0.1500 17118 15 H4 4.4013 0.1782 0.1953 H 1 UNCH 0.3700 17119 16 H5 3.2885 1.5422 -1.6001 H 1 UNCH 0.4000 17120 17 H6 1.6153 -0.4736 0.8253 H 1 UNCH 0.0000 17121 18 H7 2.6596 -1.1020 -0.4662 H 1 UNCH 0.0000 17122 19 H8 1.2988 1.6656 -0.5213 H 1 UNCH 0.0000 17123 20 H9 0.7791 0.2336 -1.4292 H 1 UNCH 0.0000 17124@<TRIPOS>BOND 17125 1 1 5 2 17126 2 2 6 1 17127 3 2 9 1 17128 4 3 11 1 17129 5 3 16 1 17130 6 4 5 1 17131 7 4 10 1 17132 8 4 15 1 17133 9 5 6 1 17134 10 6 7 2 17135 11 7 8 1 17136 12 7 12 1 17137 13 8 9 2 17138 14 8 13 1 17139 15 9 14 1 17140 16 10 11 1 17141 17 10 17 1 17142 18 10 18 1 17143 19 11 19 1 17144 20 11 20 1 17145@<TRIPOS>SUBSTRUCTURE 17146 1 UNCH 1 17147@<TRIPOS>COMMENT 17148COMMENT N-(2-HYDROXYETHYL)-2-THIOFURAMIDE 17149@<TRIPOS>MOLECULE 17150FELYUQ 17151 25 25 1 0 0 17152SMALL 17153USER_CHARGES 17154@<TRIPOS>ATOM 17155 1 C1 6.7197 3.6128 2.7664 C.2 1 FELY 0.1170 17156 2 C2 5.8908 2.6922 3.4209 C.2 1 FELY -0.1500 17157 3 C3 4.4918 2.7927 3.3581 C.2 1 FELY -0.1500 17158 4 C4 3.8900 3.8232 2.6338 C.2 1 FELY 0.0862 17159 5 C5 4.7036 4.7487 1.9745 C.2 1 FELY -0.1500 17160 6 C6 6.0989 4.6435 2.0416 C.2 1 FELY -0.1500 17161 7 C7 2.4082 3.9742 2.5343 C.2 1 FELY 0.4228 17162 8 O1 1.9301 4.8629 1.8322 O.2 1 FELY -0.5700 17163 9 C8 1.5245 3.0239 3.2991 C.3 1 FELY 0.0610 17164 10 N1 8.1392 3.5274 2.8062 N.3 1 FELY -0.1415 17165 11 O2 8.8250 4.5325 2.0812 O.3 1 FELY -0.4355 17166 12 C9 8.9251 2.6838 3.5831 C.2 1 FELY 0.5690 17167 13 O3 8.5161 1.7743 4.3051 O.2 1 FELY -0.5700 17168 14 C10 10.4126 2.9389 3.4868 C.3 1 FELY 0.0610 17169 15 H1 6.3006 1.8654 3.9943 H 1 FELY 0.1500 17170 16 H2 3.9042 2.0465 3.8855 H 1 FELY 0.1500 17171 17 H3 4.2586 5.5646 1.4068 H 1 FELY 0.1500 17172 18 H4 6.6867 5.3990 1.5255 H 1 FELY 0.1500 17173 19 H5 1.7463 3.0751 4.3682 H 1 FELY 0.0000 17174 20 H6 0.4786 3.3142 3.1584 H 1 FELY 0.0000 17175 21 H7 1.6496 2.0056 2.9221 H 1 FELY 0.0000 17176 22 H8 8.8596 4.1277 1.1945 H 1 FELY 0.4000 17177 23 H9 10.7526 2.8084 2.4558 H 1 FELY 0.0000 17178 24 H10 10.6465 3.9463 3.8417 H 1 FELY 0.0000 17179 25 H11 10.9464 2.2210 4.1171 H 1 FELY 0.0000 17180@<TRIPOS>BOND 17181 1 1 10 1 17182 2 1 6 2 17183 3 1 2 1 17184 4 2 15 1 17185 5 2 3 2 17186 6 3 16 1 17187 7 3 4 1 17188 8 4 7 1 17189 9 4 5 2 17190 10 5 17 1 17191 11 5 6 1 17192 12 6 18 1 17193 13 7 9 1 17194 14 7 8 2 17195 15 9 21 1 17196 16 9 20 1 17197 17 9 19 1 17198 18 10 12 am 17199 19 10 11 1 17200 20 11 22 1 17201 21 12 14 1 17202 22 12 13 2 17203 23 14 25 1 17204 24 14 24 1 17205 25 14 23 1 17206@<TRIPOS>SUBSTRUCTURE 17207 1 FELY 1 17208@<TRIPOS>COMMENT 17209COMMENT N-(4-ACETYLPHENYL)ACETOHYDROXAMIC ACID (AT 138 DEG.K, THERA 17210@<TRIPOS>MOLECULE 17211FEMGEJ 17212 25 26 1 0 0 17213SMALL 17214USER_CHARGES 17215@<TRIPOS>ATOM 17216 1 O1 5.5549 2.6346 4.2753 O.2 1 FEMG -0.9000 17217 2 O2 6.8598 1.5739 5.7802 O.3 1 FEMG -0.9000 17218 3 C1 4.1703 0.7944 6.9392 C.3 1 FEMG -0.0600 17219 4 C2 3.9052 -0.5377 7.4930 C.2 1 FEMG -0.1900 17220 5 C3 2.7924 -1.0586 8.0338 C.2 1 FEMG -0.2882 17221 6 C4 1.4281 -0.4702 8.2626 C.3 1 FEMG 0.1382 17222 7 C5 1.1252 0.9718 7.8530 C.3 1 FEMG 0.0000 17223 8 C6 0.8762 1.1827 6.3546 C.3 1 FEMG 0.0000 17224 9 C7 2.0331 0.8003 5.4341 C.3 1 FEMG 0.0950 17225 10 C8 3.3111 1.4295 5.8808 C.3 1 FEMG -0.1950 17226 11 C9 4.6497 0.8383 5.4901 C.3 1 FEMG -0.2470 17227 12 C10 5.7627 1.7481 5.1623 C.2 1 FEMG 0.9470 17228 13 H4 4.6717 1.4649 7.6333 H 1 FEMG 0.1000 17229 14 H5 4.7768 -1.1931 7.4550 H 1 FEMG 0.1500 17230 15 H6 2.8737 -2.0909 8.3745 H 1 FEMG 0.1500 17231 16 H7 1.2427 -0.5444 9.3426 H 1 FEMG 0.0000 17232 17 H8 0.6929 -1.1320 7.7873 H 1 FEMG 0.0000 17233 18 H9 0.2070 1.2772 8.3727 H 1 FEMG 0.0000 17234 19 H10 1.9032 1.6505 8.2203 H 1 FEMG 0.0000 17235 20 H11 0.6408 2.2441 6.2022 H 1 FEMG 0.0000 17236 21 H12 -0.0170 0.6236 6.0501 H 1 FEMG 0.0000 17237 22 H13 2.1157 -0.2901 5.3633 H 1 FEMG 0.0000 17238 23 H14 1.8056 1.1483 4.4191 H 1 FEMG 0.0000 17239 24 H15 3.2460 2.5144 5.8684 H 1 FEMG 0.1000 17240 25 H16 4.6228 -0.0869 4.9259 H 1 FEMG 0.1000 17241@<TRIPOS>BOND 17242 1 1 12 2 17243 2 2 12 1 17244 3 3 4 1 17245 4 3 10 1 17246 5 3 11 1 17247 6 3 13 1 17248 7 4 5 2 17249 8 4 14 1 17250 9 5 6 1 17251 10 5 15 1 17252 11 6 7 1 17253 12 6 16 1 17254 13 6 17 1 17255 14 7 8 1 17256 15 7 18 1 17257 16 7 19 1 17258 17 8 9 1 17259 18 8 20 1 17260 19 8 21 1 17261 20 9 10 1 17262 21 9 22 1 17263 22 9 23 1 17264 23 10 11 1 17265 24 10 24 1 17266 25 11 12 1 17267 26 11 25 1 17268@<TRIPOS>SUBSTRUCTURE 17269 1 FEMG 1 17270@<TRIPOS>COMMENT 17271COMMENT (+)-(R)-ALPHA-METHYLBENZYLAMMONIUM (+)-(1R,8S,9R)-BICYCLO(6 17272@<TRIPOS>MOLECULE 17273FENCOQ 17274 18 18 1 0 0 17275SMALL 17276USER_CHARGES 17277@<TRIPOS>ATOM 17278 1 O1 1.6215 6.9878 4.2337 O.3 1 FENC -0.1171 17279 2 O2 1.6215 7.6778 2.0556 O.3 1 FENC -0.6330 17280 3 O3 1.6215 1.2104 3.8906 O.3 1 FENC -0.3370 17281 4 N1 1.6215 6.6985 2.8334 N.2 1 FENC 0.9530 17282 5 N2 1.6215 5.7778 4.9151 N.2 1 FENC -0.4097 17283 6 N3 1.6215 2.5255 3.4082 N.2 1 FENC -0.5130 17284 7 C1 1.6215 5.3735 2.6879 C.2 1 FENC -0.2630 17285 8 C2 1.6215 4.8076 3.9893 C.2 1 FENC 0.2028 17286 9 C3 1.6215 4.7702 1.3478 C.3 1 FENC 0.1810 17287 10 C4 1.6215 3.3948 4.3801 C.2 1 FENC 0.4750 17288 11 C5 1.6215 2.9969 5.8406 C.3 1 FENC 0.0610 17289 12 H1 1.6215 0.6800 3.0711 H 1 FENC 0.4000 17290 13 H2 1.6215 5.5197 0.5501 H 1 FENC 0.0000 17291 14 H3 2.5091 4.1446 1.2089 H 1 FENC 0.0000 17292 15 H4 1.6215 3.8579 6.5116 H 1 FENC 0.0000 17293 16 H5 2.5122 2.3974 6.0521 H 1 FENC 0.0000 17294 17 H3A 0.7339 4.1446 1.2089 H 1 FENC 0.0000 17295 18 H5A 0.7308 2.3974 6.0521 H 1 FENC 0.0000 17296@<TRIPOS>BOND 17297 1 1 5 1 17298 2 1 4 1 17299 3 2 4 1 17300 4 3 12 1 17301 5 3 6 1 17302 6 4 7 2 17303 7 5 8 2 17304 8 6 10 2 17305 9 7 9 1 17306 10 7 8 1 17307 11 8 10 1 17308 12 9 17 1 17309 13 9 14 1 17310 14 9 13 1 17311 15 10 11 1 17312 16 11 18 1 17313 17 11 16 1 17314 18 11 15 1 17315@<TRIPOS>SUBSTRUCTURE 17316 1 FENC 1 17317@<TRIPOS>COMMENT 17318COMMENT (E)-4-ACETYL-3-METHYLFUROXAN OXIME 17319@<TRIPOS>MOLECULE 17320FENHAH 17321 17 17 1 0 0 17322SMALL 17323USER_CHARGES 17324@<TRIPOS>ATOM 17325 1 C1 -1.6606 0.8554 0.5766 C.2 1 UNCH 0.4300 17326 2 N2 -1.2257 -0.3206 1.1587 N.2 1 UNCH -0.5653 17327 3 C3 -2.0902 -1.1979 0.7096 C.2 1 UNCH 0.2981 17328 4 O4 -3.0331 -0.6585 -0.1130 O.3 1 UNCH -0.0191 17329 5 N5 -2.7502 0.7040 -0.2048 N.2 1 UNCH -0.4097 17330 6 C6 -1.0073 2.1624 0.7701 C.2 1 UNCH 0.7160 17331 7 O7 0.0026 2.3182 1.4525 O.2 1 UNCH -0.5700 17332 8 N8 -1.6243 3.2092 0.1036 N.3 1 UNCH -0.7301 17333 9 C9 -1.0594 4.5309 0.0787 C.3 1 UNCH 0.3001 17334 10 C10 -2.1815 -2.6458 0.9627 C.3 1 UNCH 0.1800 17335 11 H8 -2.3870 2.9708 -0.5222 H 1 UNCH 0.3700 17336 12 H91 -1.8451 5.2403 -0.1909 H 1 UNCH 0.0000 17337 13 H92 -0.2649 4.5566 -0.6716 H 1 UNCH 0.0000 17338 14 H93 -0.6443 4.7875 1.0569 H 1 UNCH 0.0000 17339 15 H101 -1.3807 -2.9725 1.6327 H 1 UNCH 0.0000 17340 16 H102 -2.0940 -3.2052 0.0266 H 1 UNCH 0.0000 17341 17 H103 -3.1398 -2.8942 1.4282 H 1 UNCH 0.0000 17342@<TRIPOS>BOND 17343 1 1 2 am 17344 2 1 5 2 17345 3 1 6 1 17346 4 2 3 2 17347 5 3 4 1 17348 6 3 10 1 17349 7 4 5 1 17350 8 6 7 2 17351 9 6 8 am 17352 10 8 9 1 17353 11 8 11 1 17354 12 9 12 1 17355 13 9 13 1 17356 14 9 14 1 17357 15 10 15 1 17358 16 10 16 1 17359 17 10 17 1 17360@<TRIPOS>SUBSTRUCTURE 17361 1 UNCH 1 17362@<TRIPOS>COMMENT 17363COMMENT N,5-DIMETHYL-1,2,4-OXADIAZOLE-3-CARBOXAMIDE (AT 173 DEG.K) 17364@<TRIPOS>MOLECULE 17365FENJIR 17366 31 32 1 0 0 17367SMALL 17368USER_CHARGES 17369@<TRIPOS>ATOM 17370 1 S1 2.2210 3.3626 5.2058 S.3 1 UNCH -0.4600 17371 2 C2 1.3296 4.9193 5.4966 C.3 1 UNCH 0.2300 17372 3 C3 1.9368 5.9071 4.5152 C.3 1 UNCH 0.3001 17373 4 N4 2.2638 5.1536 3.3117 N.3 1 UNCH -0.6602 17374 5 C5 1.2636 4.8633 2.3620 C.2 1 UNCH 0.5000 17375 6 S5 0.0247 5.8268 1.8317 S.2 1 UNCH -0.3800 17376 7 N6 1.4405 3.5735 1.8919 N.3 1 UNCH -0.7301 17377 8 C7 2.7213 3.0247 2.3252 C.3 1 UNCH 0.3001 17378 9 C71 3.0523 3.9455 3.5800 C.3 1 UNCH 0.8001 17379 10 N71 4.4284 4.3082 3.9549 N.3 1 UNCH -0.8100 17380 11 C8 3.6772 3.2030 1.1304 C.3 1 UNCH 0.0000 17381 12 C9 2.5913 1.5269 2.6195 C.3 1 UNCH 0.0000 17382 13 C10 5.1065 5.2815 3.1055 C.3 1 UNCH 0.2700 17383 14 C11 5.3042 3.1689 4.2185 C.3 1 UNCH 0.2700 17384 15 H21 1.4312 5.2531 6.5325 H 1 UNCH 0.0000 17385 16 H22 0.2693 4.7507 5.2842 H 1 UNCH 0.0000 17386 17 H31 2.8604 6.3409 4.9159 H 1 UNCH 0.0000 17387 18 H32 1.2514 6.7335 4.3083 H 1 UNCH 0.0000 17388 19 H6 0.9029 3.2396 1.1005 H 1 UNCH 0.3700 17389 20 H81 3.7601 4.2521 0.8266 H 1 UNCH 0.0000 17390 21 H82 3.3008 2.6641 0.2513 H 1 UNCH 0.0000 17391 22 H83 4.6763 2.8120 1.3356 H 1 UNCH 0.0000 17392 23 H91 3.5130 1.1218 3.0481 H 1 UNCH 0.0000 17393 24 H92 2.3779 0.9657 1.7015 H 1 UNCH 0.0000 17394 25 H93 1.7633 1.3067 3.3008 H 1 UNCH 0.0000 17395 26 H101 4.4921 6.1610 2.8902 H 1 UNCH 0.0000 17396 27 H102 5.4539 4.8618 2.1585 H 1 UNCH 0.0000 17397 28 H103 5.9922 5.6658 3.6260 H 1 UNCH 0.0000 17398 29 H111 6.2453 3.5130 4.6640 H 1 UNCH 0.0000 17399 30 H112 5.5553 2.6081 3.3144 H 1 UNCH 0.0000 17400 31 H113 4.8756 2.4679 4.9410 H 1 UNCH 0.0000 17401@<TRIPOS>BOND 17402 1 1 2 1 17403 2 1 9 1 17404 3 2 3 1 17405 4 2 15 1 17406 5 2 16 1 17407 6 3 4 1 17408 7 3 17 1 17409 8 3 18 1 17410 9 4 5 1 17411 10 4 9 1 17412 11 5 6 2 17413 12 5 7 1 17414 13 7 8 1 17415 14 7 19 1 17416 15 8 9 1 17417 16 8 11 1 17418 17 8 12 1 17419 18 9 10 1 17420 19 10 13 1 17421 20 10 14 1 17422 21 11 20 1 17423 22 11 21 1 17424 23 11 22 1 17425 24 12 23 1 17426 25 12 24 1 17427 26 12 25 1 17428 27 13 26 1 17429 28 13 27 1 17430 29 13 28 1 17431 30 14 29 1 17432 31 14 30 1 17433 32 14 31 1 17434@<TRIPOS>SUBSTRUCTURE 17435 1 UNCH 1 17436@<TRIPOS>COMMENT 17437COMMENT PERHYDRO-7A-(DIMETHYLAMINO)-7,7-DIMETHYLIMIDAZO(4,3-B)THIAZ 17438@<TRIPOS>MOLECULE 17439FENJOX 17440 34 34 1 0 0 17441SMALL 17442USER_CHARGES 17443@<TRIPOS>ATOM 17444 1 S1 8.0972 3.6326 1.7792 S.3 1 FENJ -0.3710 17445 2 C2 6.4949 2.9604 1.5404 C.2 1 FENJ 0.5300 17446 3 N3 6.1573 2.6735 0.3165 N.2 1 FENJ -0.6960 17447 4 C4 7.2979 2.9362 -0.5851 C.3 1 FENJ 0.2460 17448 5 C5 8.2070 3.9913 0.0196 C.3 1 FENJ 0.2300 17449 6 C6 5.5395 2.7229 2.7417 C.3 1 FENJ 0.3611 17450 7 C7 6.1420 1.6440 3.6723 C.3 1 FENJ 0.0000 17451 8 C8 6.3115 0.2726 3.0244 C.3 1 FENJ 0.0000 17452 9 C9 5.3444 4.0559 3.4820 C.3 1 FENJ 0.0000 17453 10 N10 4.2626 2.2941 2.0977 N.3 1 FENJ -0.7301 17454 11 C11 3.0273 1.9349 2.5864 C.2 1 FENJ 0.5000 17455 12 S11 2.6480 1.8214 4.2165 S.2 1 FENJ -0.3800 17456 13 N12 2.1014 1.6730 1.5612 N.3 1 FENJ -0.6602 17457 14 C13 0.8662 0.9274 1.7971 C.3 1 FENJ 0.3001 17458 15 C14 2.1904 2.2931 0.2401 C.3 1 FENJ 0.3001 17459 16 H41 6.9251 3.2754 -1.5575 H 1 FENJ 0.0000 17460 17 H51 7.8163 4.9969 -0.1649 H 1 FENJ 0.0000 17461 18 H52 9.2310 3.9264 -0.3564 H 1 FENJ 0.0000 17462 19 H71 5.5293 1.5242 4.5710 H 1 FENJ 0.0000 17463 20 H72 7.1240 1.9699 4.0373 H 1 FENJ 0.0000 17464 21 H81 5.3528 -0.1408 2.6980 H 1 FENJ 0.0000 17465 22 H82 6.9822 0.3146 2.1613 H 1 FENJ 0.0000 17466 23 H83 6.7450 -0.4275 3.7462 H 1 FENJ 0.0000 17467 24 H91 6.2801 4.4206 3.9190 H 1 FENJ 0.0000 17468 25 H92 4.9747 4.8316 2.8008 H 1 FENJ 0.0000 17469 26 H93 4.6297 3.9763 4.3045 H 1 FENJ 0.0000 17470 27 H10 4.4104 2.0473 1.1232 H 1 FENJ 0.3700 17471 28 H131 0.9723 0.2165 2.6198 H 1 FENJ 0.0000 17472 29 H132 0.0644 1.6370 2.0219 H 1 FENJ 0.0000 17473 30 H133 0.6116 0.3622 0.8948 H 1 FENJ 0.0000 17474 31 H141 2.5034 1.5311 -0.4791 H 1 FENJ 0.0000 17475 32 H142 2.8907 3.1319 0.2224 H 1 FENJ 0.0000 17476 33 H143 1.2052 2.6777 -0.0428 H 1 FENJ 0.0000 17477 34 H1 7.8393 1.9972 -0.7557 H 1 FENJ 0.0000 17478@<TRIPOS>BOND 17479 1 1 5 1 17480 2 1 2 1 17481 3 2 6 1 17482 4 2 3 2 17483 5 3 4 1 17484 6 4 34 1 17485 7 4 16 1 17486 8 4 5 1 17487 9 5 18 1 17488 10 5 17 1 17489 11 6 10 1 17490 12 6 9 1 17491 13 6 7 1 17492 14 7 20 1 17493 15 7 19 1 17494 16 7 8 1 17495 17 8 23 1 17496 18 8 22 1 17497 19 8 21 1 17498 20 9 26 1 17499 21 9 25 1 17500 22 9 24 1 17501 23 10 27 1 17502 24 10 11 1 17503 25 11 13 1 17504 26 11 12 2 17505 27 13 15 1 17506 28 13 14 1 17507 29 14 30 1 17508 30 14 29 1 17509 31 14 28 1 17510 32 15 33 1 17511 33 15 32 1 17512 34 15 31 1 17513@<TRIPOS>SUBSTRUCTURE 17514 1 FENJ 1 17515@<TRIPOS>COMMENT 17516COMMENT N,N-DIMETHYL-N'-(1-METHYL-1-(4,5-DIHYDRO-1,3-THIAZOL-2-YL)P 17517@<TRIPOS>MOLECULE 17518FENJUD 17519 28 29 1 0 0 17520SMALL 17521USER_CHARGES 17522@<TRIPOS>ATOM 17523 1 N1 2.3512 4.9963 0.0384 N.3 1 UNCH -0.7301 17524 2 C2 2.4126 3.8885 0.8546 C.2 1 UNCH 0.5000 17525 3 S2 3.2425 2.5258 0.4127 S.2 1 UNCH -0.3800 17526 4 N3 1.7011 4.1417 1.9929 N.3 1 UNCH -0.4201 17527 5 C4 1.1273 5.3907 1.9229 C.2 1 UNCH 0.5690 17528 6 O4 0.3788 5.8849 2.7559 O.2 1 UNCH -0.5700 17529 7 C5 1.5751 6.0657 0.6157 C.3 1 UNCH 0.3611 17530 8 C6 0.3855 6.4722 -0.2546 C.3 1 UNCH 0.0000 17531 9 C7 0.2834 7.9795 -0.0628 C.3 1 UNCH 0.0000 17532 10 C8 1.7357 8.4161 0.0317 C.3 1 UNCH 0.0000 17533 11 C9 2.3969 7.3320 0.8788 C.3 1 UNCH 0.0000 17534 12 C10 1.4459 3.2365 3.1102 C.3 1 UNCH 0.3001 17535 13 C11 0.1521 2.4479 2.9055 C.3 1 UNCH 0.2300 17536 14 S11 -0.1913 1.3693 4.3275 S.3 1 UNCH -0.4100 17537 15 H1 2.8235 5.0306 -0.8581 H 1 UNCH 0.3700 17538 16 H61 0.5829 6.2536 -1.3117 H 1 UNCH 0.0000 17539 17 H62 -0.5488 5.9710 0.0190 H 1 UNCH 0.0000 17540 18 H71 -0.2449 8.2100 0.8698 H 1 UNCH 0.0000 17541 19 H72 -0.2452 8.4674 -0.8866 H 1 UNCH 0.0000 17542 20 H81 2.1877 8.4367 -0.9672 H 1 UNCH 0.0000 17543 21 H82 1.8446 9.4107 0.4737 H 1 UNCH 0.0000 17544 22 H91 3.4531 7.2245 0.6085 H 1 UNCH 0.0000 17545 23 H92 2.3573 7.6213 1.9358 H 1 UNCH 0.0000 17546 24 H101 2.2979 2.5577 3.2235 H 1 UNCH 0.0000 17547 25 H102 1.3762 3.8427 4.0217 H 1 UNCH 0.0000 17548 26 H111 -0.6985 3.1243 2.7713 H 1 UNCH 0.0000 17549 27 H112 0.2201 1.8256 2.0074 H 1 UNCH 0.0000 17550 28 H113 -0.4166 2.3497 5.2158 H 1 UNCH 0.1800 17551@<TRIPOS>BOND 17552 1 1 2 1 17553 2 1 7 1 17554 3 1 15 1 17555 4 2 3 2 17556 5 2 4 1 17557 6 4 5 am 17558 7 4 12 1 17559 8 5 6 2 17560 9 5 7 1 17561 10 7 8 1 17562 11 7 11 1 17563 12 8 9 1 17564 13 8 16 1 17565 14 8 17 1 17566 15 9 10 1 17567 16 9 18 1 17568 17 9 19 1 17569 18 10 11 1 17570 19 10 20 1 17571 20 10 21 1 17572 21 11 22 1 17573 22 11 23 1 17574 23 12 13 1 17575 24 12 24 1 17576 25 12 25 1 17577 26 13 14 1 17578 27 13 26 1 17579 28 13 27 1 17580 29 14 28 1 17581@<TRIPOS>SUBSTRUCTURE 17582 1 UNCH 1 17583@<TRIPOS>COMMENT 17584COMMENT 3'-(2-MERCAPTOETHYL)-2'-THIOXOSPIRO-1,5'-(CYCLOPENTANE)IMID 17585@<TRIPOS>MOLECULE 17586FENNUH 17587 21 20 1 0 0 17588SMALL 17589USER_CHARGES 17590@<TRIPOS>ATOM 17591 1 P1 -0.2065 5.5628 8.1599 P 1 FENN -0.3432 17592 2 N1 0.1145 7.6833 9.8972 N.3 1 FENN -0.7882 17593 3 N2 1.3585 7.7710 7.9213 N.3 1 FENN -0.7882 17594 4 C1 0.4515 7.0682 8.6974 C.2 1 FENN 0.3474 17595 5 C2 0.9662 8.7359 10.4548 C.3 1 FENN 0.3691 17596 6 C3 -0.7691 7.0488 10.8772 C.3 1 FENN 0.3691 17597 7 C4 0.8149 8.7110 6.9382 C.3 1 FENN 0.3691 17598 8 C5 2.6100 7.1416 7.4998 C.3 1 FENN 0.3691 17599 9 H1 0.4847 5.5242 6.9211 H 1 FENN 0.0958 17600 10 H21 0.5368 9.1712 11.3636 H 1 FENN 0.0000 17601 11 H22 1.0915 9.5623 9.7478 H 1 FENN 0.0000 17602 12 H23 1.9514 8.3311 10.7099 H 1 FENN 0.0000 17603 13 H31 -1.0627 7.7496 11.6667 H 1 FENN 0.0000 17604 14 H32 -0.2683 6.1984 11.3517 H 1 FENN 0.0000 17605 15 H33 -1.7015 6.7105 10.4137 H 1 FENN 0.0000 17606 16 H41 0.4700 8.1821 6.0434 H 1 FENN 0.0000 17607 17 H42 -0.0276 9.2717 7.3572 H 1 FENN 0.0000 17608 18 H43 1.5786 9.4376 6.6413 H 1 FENN 0.0000 17609 19 H51 3.3613 7.9088 7.2840 H 1 FENN 0.0000 17610 20 H52 2.4720 6.5362 6.5981 H 1 FENN 0.0000 17611 21 H53 3.0136 6.5071 8.2962 H 1 FENN 0.0000 17612@<TRIPOS>BOND 17613 1 1 9 1 17614 2 1 4 2 17615 3 2 6 1 17616 4 2 5 1 17617 5 2 4 1 17618 6 3 8 1 17619 7 3 7 1 17620 8 3 4 1 17621 9 5 12 1 17622 10 5 11 1 17623 11 5 10 1 17624 12 6 15 1 17625 13 6 14 1 17626 14 6 13 1 17627 15 7 18 1 17628 16 7 17 1 17629 17 7 16 1 17630 18 8 21 1 17631 19 8 20 1 17632 20 8 19 1 17633@<TRIPOS>SUBSTRUCTURE 17634 1 FENN 1 17635@<TRIPOS>COMMENT 17636COMMENT C,C-BIS(DIMETHYLAMINO)METHYLENE-PHOSPHINE (AT -110 DEG.C) 17637@<TRIPOS>MOLECULE 17638FENYIG 17639 36 37 1 0 0 17640SMALL 17641USER_CHARGES 17642@<TRIPOS>ATOM 17643 1 C1 3.0865 8.0307 2.9270 C.2 1 FENY 0.6300 17644 2 O1 3.7388 8.9262 3.4061 O.2 1 FENY -0.5700 17645 3 C2 2.7394 7.9018 1.5042 C.2 1 FENY 0.0134 17646 4 C3 1.7639 6.8303 1.2602 C.2 1 FENY 0.6300 17647 5 O2 1.3697 6.4646 0.1802 O.2 1 FENY -0.5700 17648 6 N1 1.5078 6.3764 2.5379 N.3 1 FENY -0.3601 17649 7 C4 0.9991 5.0451 2.8375 C.3 1 FENY 0.3611 17650 8 C5 0.4876 4.9796 4.2822 C.3 1 FENY 0.0000 17651 9 C6 1.5150 5.5366 5.2741 C.3 1 FENY 0.0000 17652 10 C7 1.9652 6.9373 4.8701 C.3 1 FENY 0.3001 17653 11 N2 2.4048 6.9675 3.4924 N.3 1 FENY -0.3601 17654 12 N3 3.2368 8.6524 0.5679 N.1 1 FENY 0.3566 17655 13 N4 3.6695 9.3139 -0.2552 N.2 1 FENY -0.3700 17656 14 C8 2.0667 3.9734 2.5732 C.2 1 FENY 0.6590 17657 15 O3 3.2598 4.1948 2.4187 O.2 1 FENY -0.5700 17658 16 O4 1.4795 2.7435 2.5552 O.3 1 FENY -0.4300 17659 17 C9 2.2676 1.5469 2.3215 C.3 1 FENY 0.2800 17660 18 C10 3.2995 1.3369 3.4349 C.3 1 FENY 0.0000 17661 19 C11 1.2513 0.3960 2.3706 C.3 1 FENY 0.0000 17662 20 C12 2.9160 1.5695 0.9332 C.3 1 FENY 0.0000 17663 21 H1 0.1792 4.8533 2.1339 H 1 FENY 0.0000 17664 22 H2 0.2272 3.9528 4.5627 H 1 FENY 0.0000 17665 23 H3 -0.4303 5.5763 4.3613 H 1 FENY 0.0000 17666 24 H4 1.0869 5.5594 6.2822 H 1 FENY 0.0000 17667 25 H5 2.3843 4.8684 5.3083 H 1 FENY 0.0000 17668 26 H6 2.7878 7.2786 5.5079 H 1 FENY 0.0000 17669 27 H7 1.1479 7.6604 4.9790 H 1 FENY 0.0000 17670 28 H8 3.7786 0.3552 3.3540 H 1 FENY 0.0000 17671 29 H9 2.8283 1.4149 4.4212 H 1 FENY 0.0000 17672 30 H10 4.0921 2.0906 3.4060 H 1 FENY 0.0000 17673 31 H11 1.7286 -0.5759 2.2069 H 1 FENY 0.0000 17674 32 H12 0.4723 0.5315 1.6112 H 1 FENY 0.0000 17675 33 H13 0.7376 0.3709 3.3387 H 1 FENY 0.0000 17676 34 H14 3.3713 0.6033 0.6905 H 1 FENY 0.0000 17677 35 H15 3.7011 2.3280 0.8604 H 1 FENY 0.0000 17678 36 H16 2.1753 1.8094 0.1621 H 1 FENY 0.0000 17679@<TRIPOS>BOND 17680 1 1 11 am 17681 2 1 3 1 17682 3 1 2 2 17683 4 3 12 2 17684 5 3 4 1 17685 6 4 6 am 17686 7 4 5 2 17687 8 6 11 1 17688 9 6 7 1 17689 10 7 21 1 17690 11 7 14 1 17691 12 7 8 1 17692 13 8 23 1 17693 14 8 22 1 17694 15 8 9 1 17695 16 9 25 1 17696 17 9 24 1 17697 18 9 10 1 17698 19 10 27 1 17699 20 10 26 1 17700 21 10 11 1 17701 22 12 13 2 17702 23 14 16 1 17703 24 14 15 2 17704 25 16 17 1 17705 26 17 20 1 17706 27 17 19 1 17707 28 17 18 1 17708 29 18 30 1 17709 30 18 29 1 17710 31 18 28 1 17711 32 19 33 1 17712 33 19 32 1 17713 34 19 31 1 17714 35 20 36 1 17715 36 20 35 1 17716 37 20 34 1 17717@<TRIPOS>SUBSTRUCTURE 17718 1 FENY 1 17719@<TRIPOS>COMMENT 17720COMMENT T-BUTYL 2-DIAZO-1,3-DIOXO-HEXAHYDRO-1H-PYRAZOLO(1,2-A)-PYRI 17721@<TRIPOS>MOLECULE 17722FEPWAY 17723 13 12 1 0 0 17724SMALL 17725USER_CHARGES 17726@<TRIPOS>ATOM 17727 1 S1 4.0919 3.1291 9.7190 S.2 1 FEPW -0.7500 17728 2 S2 5.4224 1.1211 7.9273 S.3 1 FEPW -0.7500 17729 3 N1 3.3535 0.6616 9.6280 N.3 1 FEPW -0.8324 17730 4 N2 3.8847 -1.3398 8.5492 N.2 1 FEPW -0.7544 17731 5 C1 4.2757 1.5766 9.0851 C.2 1 FEPW 1.0280 17732 6 C2 3.1782 -0.6240 9.3945 C.2 1 FEPW 0.6038 17733 7 C3 2.1019 -1.3094 10.1440 C.3 1 FEPW 0.1050 17734 8 H1 2.7160 1.0530 10.3136 H 1 FEPW 0.4500 17735 9 H2 4.6295 -0.8601 8.0321 H 1 FEPW 0.4500 17736 10 H3 3.7337 -2.3233 8.3855 H 1 FEPW 0.4500 17737 11 H4 2.0346 -2.3701 9.8824 H 1 FEPW 0.0000 17738 12 H5 1.1341 -0.8465 9.9258 H 1 FEPW 0.0000 17739 13 H6 2.2859 -1.2389 11.2208 H 1 FEPW 0.0000 17740@<TRIPOS>BOND 17741 1 1 5 2 17742 2 2 5 1 17743 3 3 5 1 17744 4 3 6 am 17745 5 3 8 1 17746 6 4 6 2 17747 7 4 9 1 17748 8 4 10 1 17749 9 6 7 1 17750 10 7 11 1 17751 11 7 12 1 17752 12 7 13 1 17753@<TRIPOS>SUBSTRUCTURE 17754 1 FEPW 1 17755@<TRIPOS>COMMENT 17756COMMENT N-ACETIMIDOYL DITHIOCARBAMIC ACID 17757@<TRIPOS>MOLECULE 17758FEPWOM 17759 12 11 1 0 0 17760SMALL 17761USER_CHARGES 17762@<TRIPOS>ATOM 17763 1 S1 4.0029 1.5407 4.4128 S.3 1 UNCH -0.2660 17764 2 F1 1.8742 1.6889 5.8575 F 1 UNCH -0.3400 17765 3 F2 1.6979 2.6681 3.9350 F 1 UNCH -0.3400 17766 4 N1 4.5700 3.1387 2.1323 N.1 1 UNCH -0.5571 17767 5 C1 2.5548 2.4811 4.9790 C.3 1 UNCH 0.9100 17768 6 C2 4.3403 2.4833 3.0595 C.1 1 UNCH 0.5931 17769 7 C1B 2.8982 3.8369 5.6515 C.3 1 UNCH 0.9100 17770 8 S1B 1.4501 4.7773 6.2177 S.3 1 UNCH -0.2660 17771 9 F1B 3.5788 4.6291 4.7730 F 1 UNCH -0.3400 17772 10 F2B 3.7551 3.6499 6.6954 F 1 UNCH -0.3400 17773 11 C2B 1.1127 3.8347 7.5710 C.1 1 UNCH 0.5931 17774 12 N1B 0.8830 3.1794 8.4981 N.1 1 UNCH -0.5571 17775@<TRIPOS>BOND 17776 1 1 5 1 17777 2 1 6 1 17778 3 2 5 1 17779 4 3 5 1 17780 5 4 6 3 17781 6 5 7 1 17782 7 7 8 1 17783 8 7 9 1 17784 9 7 10 1 17785 10 8 11 1 17786 11 11 12 3 17787@<TRIPOS>SUBSTRUCTURE 17788 1 UNCH 1 17789@<TRIPOS>COMMENT 17790COMMENT 1,1,2,2-TETRAFLUORO-1,2-DITHIOCYANATO-ETHANE (AT -130 DEG.C 17791@<TRIPOS>MOLECULE 17792FESCAH 17793 10 9 1 0 0 17794SMALL 17795USER_CHARGES 17796@<TRIPOS>ATOM 17797 1 N1 3.8514 0.0000 1.4153 N.3 1 UNCH -0.1800 17798 2 C1 4.6982 -1.0825 1.4153 C.2 1 UNCH 0.5700 17799 3 O1 5.9246 -1.0364 1.4153 O.2 1 UNCH -0.5700 17800 4 H1 4.1734 -2.0529 1.4153 H 1 UNCH 0.0600 17801 5 C1A 4.3655 1.2746 1.4153 C.2 1 UNCH 0.5700 17802 6 C1B 2.4905 -0.1921 1.4153 C.2 1 UNCH 0.5700 17803 7 O1A 3.7123 2.3137 1.4153 O.2 1 UNCH -0.5700 17804 8 H1A 5.4683 1.3053 1.4153 H 1 UNCH 0.0600 17805 9 O1B 1.9172 -1.2773 1.4153 O.2 1 UNCH -0.5700 17806 10 H1B 1.9125 0.7476 1.4153 H 1 UNCH 0.0600 17807@<TRIPOS>BOND 17808 1 1 2 am 17809 2 1 5 am 17810 3 1 6 am 17811 4 2 3 2 17812 5 2 4 1 17813 6 5 7 2 17814 7 5 8 1 17815 8 6 9 2 17816 9 6 10 1 17817@<TRIPOS>SUBSTRUCTURE 17818 1 UNCH 1 17819@<TRIPOS>COMMENT 17820COMMENT TRIFORMAMIDE 17821@<TRIPOS>MOLECULE 17822FESMIZ 17823 25 25 1 0 0 17824SMALL 17825USER_CHARGES 17826@<TRIPOS>ATOM 17827 1 CL1 1.7331 7.5804 1.2079 CL 1 UNCH -0.2900 17828 2 CL2 1.6268 4.6907 0.9285 CL 1 UNCH -0.2900 17829 3 CL3 1.0929 5.9277 3.5178 CL 1 UNCH -0.2900 17830 4 C1 2.1105 6.0224 2.0386 C.3 1 UNCH 0.8700 17831 5 C2 3.6261 5.9419 2.3704 C.3 1 UNCH 0.5600 17832 6 C3 5.7625 7.7894 4.3998 C.2 1 UNCH 0.4138 17833 7 C4 7.1997 7.8135 4.8194 C.2 1 UNCH 0.0862 17834 8 C5 8.1782 7.2407 3.9972 C.2 1 UNCH -0.1500 17835 9 C6 9.5204 7.2668 4.3815 C.2 1 UNCH -0.1500 17836 10 C7 9.8895 7.8596 5.5885 C.2 1 UNCH -0.1500 17837 11 C8 8.9187 8.4239 6.4155 C.2 1 UNCH -0.1500 17838 12 C9 7.5751 8.4012 6.0342 C.2 1 UNCH -0.1500 17839 13 N1 5.3903 6.9040 3.5182 N.2 1 UNCH -0.5130 17840 14 N2 4.8916 8.7013 4.9500 N.3 1 UNCH -0.8500 17841 15 O1 3.9982 4.7168 3.0127 O.3 1 UNCH -0.6800 17842 16 O2 4.0141 7.0343 3.2218 O.3 1 UNCH -0.2170 17843 17 H1 4.2067 6.0139 1.4413 H 1 UNCH 0.0000 17844 18 H2 7.9043 6.7774 3.0527 H 1 UNCH 0.1500 17845 19 H3 10.2773 6.8227 3.7397 H 1 UNCH 0.1500 17846 20 H4 10.9347 7.8757 5.8881 H 1 UNCH 0.1500 17847 21 H5 9.2074 8.8743 7.3621 H 1 UNCH 0.1500 17848 22 H6 6.8299 8.8221 6.7035 H 1 UNCH 0.1500 17849 23 H7 4.0099 8.7245 4.4464 H 1 UNCH 0.4000 17850 24 H8 5.2689 9.6305 5.0984 H 1 UNCH 0.4000 17851 25 H9 4.8616 4.9620 3.4045 H 1 UNCH 0.4000 17852@<TRIPOS>BOND 17853 1 1 4 1 17854 2 2 4 1 17855 3 3 4 1 17856 4 4 5 1 17857 5 5 15 1 17858 6 5 16 1 17859 7 5 17 1 17860 8 6 7 1 17861 9 6 13 2 17862 10 6 14 am 17863 11 7 8 2 17864 12 7 12 1 17865 13 8 9 1 17866 14 8 18 1 17867 15 9 10 2 17868 16 9 19 1 17869 17 10 11 1 17870 18 10 20 1 17871 19 11 12 2 17872 20 11 21 1 17873 21 12 22 1 17874 22 13 16 1 17875 23 14 23 1 17876 24 14 24 1 17877 25 15 25 1 17878@<TRIPOS>SUBSTRUCTURE 17879 1 UNCH 1 17880@<TRIPOS>COMMENT 17881COMMENT O-(2,2,2-TRICHLORO-1-HYDROXYETHYL)-BENZAMIDOXIME (AT 173 DE 17882@<TRIPOS>MOLECULE 17883FETRUR 17884 23 25 1 0 0 17885SMALL 17886USER_CHARGES 17887@<TRIPOS>ATOM 17888 1 N1 0.0000 0.0000 5.9725 N.3 1 FETR -0.9590 17889 2 C1 0.6912 1.1974 5.4676 C.3 1 FETR 0.7730 17890 3 N2 0.6871 1.1902 4.0265 N.3 1 FETR -0.8100 17891 4 C2 1.3713 0.0001 3.5378 C.3 1 FETR 0.5400 17892 5 H1 0.0000 0.0000 6.9944 H 1 FETR 0.4500 17893 6 H2 1.7091 1.2042 5.8791 H 1 FETR 0.0000 17894 7 H3 1.4143 0.0001 2.4402 H 1 FETR 0.0000 17895 8 H4 2.4223 0.0002 3.8574 H 1 FETR 0.0000 17896 9 C1C -1.3826 -0.0001 5.4676 C.3 1 FETR 0.7730 17897 10 C1D 0.6914 -1.1973 5.4675 C.3 1 FETR 0.7730 17898 11 H2L 0.1880 2.0823 5.8791 H 1 FETR 0.0000 17899 12 C2C -0.6858 1.1876 3.5378 C.3 1 FETR 0.5400 17900 13 N2D 0.6872 -1.1901 4.0265 N.3 1 FETR -0.8100 17901 14 N2C -1.3743 -0.0001 4.0265 N.3 1 FETR -0.8100 17902 15 H2C -1.8974 0.8781 5.8791 H 1 FETR 0.0000 17903 16 H2I -1.8973 -0.8783 5.8791 H 1 FETR 0.0000 17904 17 H2D 0.1883 -2.0822 5.8791 H 1 FETR 0.0000 17905 18 H2M 1.7093 -1.2039 5.8791 H 1 FETR 0.0000 17906 19 H3C -0.7072 1.2248 2.4402 H 1 FETR 0.0000 17907 20 H4C -1.2113 2.0977 3.8574 H 1 FETR 0.0000 17908 21 C2D -0.6856 -1.1876 3.5378 C.3 1 FETR 0.5400 17909 22 H3D -0.7071 -1.2248 2.4402 H 1 FETR 0.0000 17910 23 H4D -1.2110 -2.0978 3.8574 H 1 FETR 0.0000 17911@<TRIPOS>BOND 17912 1 1 2 1 17913 2 1 5 1 17914 3 1 9 1 17915 4 1 10 1 17916 5 2 3 1 17917 6 2 6 1 17918 7 2 11 1 17919 8 3 4 1 17920 9 3 12 1 17921 10 4 7 1 17922 11 4 8 1 17923 12 4 13 1 17924 13 9 14 1 17925 14 9 15 1 17926 15 9 16 1 17927 16 10 13 1 17928 17 10 17 1 17929 18 10 18 1 17930 19 12 14 1 17931 20 12 19 1 17932 21 12 20 1 17933 22 13 21 1 17934 23 14 21 1 17935 24 21 22 1 17936 25 21 23 1 17937@<TRIPOS>SUBSTRUCTURE 17938 1 FETR 1 17939@<TRIPOS>COMMENT 17940COMMENT HEXAMETHYLENETETRAMINE MONOHYDROCHLORIDE 3,5,7-TRIAZA-1-AZO 17941@<TRIPOS>MOLECULE 17942FETWOQ 17943 30 32 1 0 0 17944SMALL 17945USER_CHARGES 17946@<TRIPOS>ATOM 17947 1 C1 2.7967 1.5822 3.6475 C.3 1 FETS 0.0530 17948 2 C2 3.5437 1.4443 2.3348 C.3 1 FETS 0.0000 17949 3 C3 4.4025 2.6986 2.2575 C.3 1 FETS 0.2800 17950 4 C4 3.5269 3.7935 2.8921 C.3 1 FETS 0.2800 17951 5 C5 2.6627 3.1066 3.9526 C.3 1 FETS 0.0000 17952 6 C6 3.1163 2.8551 5.4283 C.3 1 FETS 0.2780 17953 7 C7 3.6351 1.4849 4.9486 C.2 1 FETS 0.4640 17954 8 C8 5.3891 3.9099 5.7801 C.2 1 FETS 0.5690 17955 9 C9 5.9982 4.9427 6.6787 C.3 1 FETS 0.0610 17956 10 C10 4.8149 5.5805 7.3733 C.3 1 FETS 0.0610 17957 11 C11 3.6457 4.7460 6.9500 C.2 1 FETS 0.5690 17958 12 N1 4.0486 3.8254 6.0223 N.3 1 FETS -0.3450 17959 13 O1 2.6476 4.3225 1.8923 O.3 1 FETS -0.6800 17960 14 O2 4.6859 3.0345 0.9020 O.3 1 FETS -0.6800 17961 15 O3 4.3742 0.6435 5.4122 O.2 1 FETS -0.5700 17962 16 O4 6.0233 3.2719 4.9550 O.2 1 FETS -0.5700 17963 17 O5 2.5087 4.8980 7.3718 O.2 1 FETS -0.5700 17964 18 H1 1.8669 1.0072 3.7098 H 1 FETS 0.0000 17965 19 H2 4.1503 0.5340 2.2907 H 1 FETS 0.0000 17966 20 H3 2.8412 1.4031 1.4935 H 1 FETS 0.0000 17967 21 H4 5.3392 2.5603 2.8001 H 1 FETS 0.0000 17968 22 H5 4.1148 4.6298 3.2782 H 1 FETS 0.0000 17969 23 H6 1.6280 3.4749 3.9233 H 1 FETS 0.0000 17970 24 H7 2.2558 2.6933 6.0951 H 1 FETS 0.0000 17971 25 H8 6.6674 4.4542 7.3933 H 1 FETS 0.0000 17972 26 H9 6.5593 5.6746 6.0911 H 1 FETS 0.0000 17973 27 H10 4.9263 5.5561 8.4608 H 1 FETS 0.0000 17974 28 H11 4.6649 6.6122 7.0415 H 1 FETS 0.0000 17975 29 H12 3.1606 4.2666 1.0569 H 1 FETS 0.4000 17976 30 H13 5.2646 2.3319 0.5533 H 1 FETS 0.4000 17977@<TRIPOS>BOND 17978 1 1 2 1 17979 2 1 5 1 17980 3 1 7 1 17981 4 1 18 1 17982 5 2 3 1 17983 6 2 19 1 17984 7 2 20 1 17985 8 3 4 1 17986 9 3 14 1 17987 10 3 21 1 17988 11 4 5 1 17989 12 4 13 1 17990 13 4 22 1 17991 14 5 6 1 17992 15 5 23 1 17993 16 6 7 1 17994 17 6 12 1 17995 18 6 24 1 17996 19 7 15 2 17997 20 8 9 1 17998 21 8 12 am 17999 22 8 16 2 18000 23 9 10 1 18001 24 9 25 1 18002 25 9 26 1 18003 26 10 11 1 18004 27 10 27 1 18005 28 10 28 1 18006 29 11 12 am 18007 30 11 17 2 18008 31 13 29 1 18009 32 14 30 1 18010@<TRIPOS>SUBSTRUCTURE 18011 1 FETS 1 18012@<TRIPOS>COMMENT 18013COMMENT N-(3,4-DIHYDROXY-7-OXOBICYCLO(3.2.0)HEPT-6-YL)SUCCINIMIDE 18014@<TRIPOS>MOLECULE 18015FEVNUP 18016 19 19 1 0 0 18017SMALL 18018USER_CHARGES 18019@<TRIPOS>ATOM 18020 1 CL1 9.6296 7.8575 1.2313 CL 1 UNCH 0.0020 18021 2 CL2 9.4047 5.5899 5.3174 CL 1 UNCH -0.2900 18022 3 CL3 8.1529 3.8168 3.3650 CL 1 UNCH -0.2900 18023 4 N1 11.2700 3.2740 2.5608 N.3 1 UNCH -0.6602 18024 5 C1 12.0460 2.0481 2.5539 C.3 1 UNCH 0.3001 18025 6 C2 11.3067 4.0951 1.4565 C.2 1 UNCH 0.6900 18026 7 O1 11.8433 3.8030 0.3926 O.2 1 UNCH -0.5700 18027 8 N2 10.6683 5.3027 1.5865 N.3 1 UNCH -0.4900 18028 9 C3 9.8593 5.7396 2.6191 C.2 1 UNCH 0.4490 18029 10 N3 9.2629 6.8953 2.6286 N.2 1 UNCH -0.4520 18030 11 C4 9.6402 4.7448 3.7536 C.3 1 UNCH 0.6410 18031 12 C5 10.8660 3.8104 3.8453 C.3 1 UNCH 0.5801 18032 13 O2 12.0202 4.4491 4.3941 O.3 1 UNCH -0.6800 18033 14 H1 12.1765 1.6700 1.5359 H 1 UNCH 0.0000 18034 15 H2 13.0313 2.2483 2.9850 H 1 UNCH 0.0000 18035 16 H3 11.5284 1.2891 3.1473 H 1 UNCH 0.0000 18036 17 H4 10.7563 5.9075 0.7808 H 1 UNCH 0.3700 18037 18 H5 10.6274 2.9654 4.5038 H 1 UNCH 0.0000 18038 19 H6 11.7710 4.7918 5.2727 H 1 UNCH 0.4000 18039@<TRIPOS>BOND 18040 1 1 10 1 18041 2 2 11 1 18042 3 3 11 1 18043 4 4 5 1 18044 5 4 6 am 18045 6 4 12 1 18046 7 5 14 1 18047 8 5 15 1 18048 9 5 16 1 18049 10 6 7 2 18050 11 6 8 am 18051 12 8 9 am 18052 13 8 17 1 18053 14 9 10 2 18054 15 9 11 1 18055 16 11 12 1 18056 17 12 13 1 18057 18 12 18 1 18058 19 13 19 1 18059@<TRIPOS>SUBSTRUCTURE 18060 1 UNCH 1 18061@<TRIPOS>COMMENT 18062COMMENT 5,5-DICHLORO-4-CHLOROIMINO-6-HYDROXY-5,6-DIHYDRO-1-METHYLPY 18063@<TRIPOS>MOLECULE 18064FEYLUQ 18065 19 20 1 0 0 18066SMALL 18067USER_CHARGES 18068@<TRIPOS>ATOM 18069 1 O1 7.5405 1.2512 5.0629 O.3 1 UNCH 0.2418 18070 2 O2 4.6392 1.7530 0.6991 O.3 1 UNCH -0.5200 18071 3 O3 5.8790 3.2165 1.7743 O.2 1 UNCH -0.5200 18072 4 O4 9.4422 -2.6640 2.1021 O.3 1 UNCH -0.5200 18073 5 O5 8.6279 -2.6746 4.1446 O.2 1 UNCH -0.5200 18074 6 N1 6.8943 1.8593 4.0000 N.2 1 UNCH -0.4097 18075 7 N2 7.9950 -0.0113 4.7215 N.2 1 UNCH -0.4097 18076 8 N3 6.4848 1.0731 1.7094 N.3 1 UNCH -0.4561 18077 9 N4 7.8054 -1.2711 2.6217 N.3 1 UNCH -0.4561 18078 10 N5 5.6034 2.0752 1.4012 N.2 1 UNCH 1.0440 18079 11 N6 8.6953 -2.2442 2.9922 N.2 1 UNCH 1.0440 18080 12 C1 6.3762 -0.1693 0.9419 C.3 1 UNCH 0.3691 18081 13 C2 7.6134 -1.0555 1.1861 C.3 1 UNCH 0.3691 18082 14 C3 6.9493 0.9848 2.9954 C.2 1 UNCH 0.3718 18083 15 C4 7.6299 -0.1962 3.4529 C.2 1 UNCH 0.3718 18084 16 H1 6.3132 0.0374 -0.1341 H 1 UNCH 0.0000 18085 17 H2 5.4711 -0.7170 1.2381 H 1 UNCH 0.0000 18086 18 H3 7.4581 -2.0075 0.6627 H 1 UNCH 0.0000 18087 19 H4 8.5003 -0.5700 0.7563 H 1 UNCH 0.0000 18088@<TRIPOS>BOND 18089 1 1 6 1 18090 2 1 7 1 18091 3 2 10 1 18092 4 3 10 2 18093 5 4 11 1 18094 6 5 11 2 18095 7 6 14 2 18096 8 7 15 2 18097 9 8 10 1 18098 10 8 12 1 18099 11 8 14 am 18100 12 9 11 1 18101 13 9 13 1 18102 14 9 15 am 18103 15 12 13 1 18104 16 12 16 1 18105 17 12 17 1 18106 18 13 18 1 18107 19 13 19 1 18108 20 14 15 1 18109@<TRIPOS>SUBSTRUCTURE 18110 1 UNCH 1 18111@<TRIPOS>COMMENT 18112COMMENT 1,4-DINITROFURAZANO(3,4-B)PIPERAZINE (POLYMORPH I) 18113@<TRIPOS>MOLECULE 18114FEZPOP 18115 10 9 1 0 0 18116SMALL 18117USER_CHARGES 18118@<TRIPOS>ATOM 18119 1 S1 -3.7763 1.0237 6.6009 S.2 1 CHGB -0.3800 18120 2 O1 -3.7745 0.8249 9.1898 O.3 1 CHGB -0.8610 18121 3 N1 -1.7240 0.6837 8.1848 N.3 1 CHGB -0.4300 18122 4 C1 -3.0997 0.8354 8.1415 C.2 1 CHGB 0.3010 18123 5 H1 -1.1295 0.7916 7.3704 H 1 CHGB 0.3700 18124 6 N1B -1.0254 0.6787 9.3937 N.3 1 CHGB -0.4300 18125 7 C1B 0.3499 0.8345 9.4386 C.2 1 CHGB 0.3010 18126 8 H1B -1.6202 0.7765 10.2092 H 1 CHGB 0.3700 18127 9 S1B 1.0259 1.0094 10.9810 S.2 1 CHGB -0.3800 18128 10 O1B 1.0247 0.8368 8.3903 O.3 1 CHGB -0.8610 18129@<TRIPOS>BOND 18130 1 1 4 2 18131 2 2 4 1 18132 3 3 4 1 18133 4 3 5 1 18134 5 3 6 1 18135 6 6 7 1 18136 7 6 8 1 18137 8 7 9 2 18138 9 7 10 1 18139@<TRIPOS>SUBSTRUCTURE 18140 1 CHGB 1 18141@<TRIPOS>COMMENT 18142COMMENT DIPOTASSIUM 1,2-HYDRAZINE-BIS(MONOTHIOCARBOXYLATE) DIHYDRAT 18143@<TRIPOS>MOLECULE 18144FEZRUX 18145 29 31 1 0 0 18146SMALL 18147USER_CHARGES 18148@<TRIPOS>ATOM 18149 1 O1 -0.1730 2.8063 0.0385 O.2 1 UNCH -0.5700 18150 2 N1 0.1502 2.1448 -2.1488 N.3 1 UNCH -0.1000 18151 3 N2 1.4433 2.6953 -2.1734 N.3 1 UNCH -0.4700 18152 4 N3 1.8842 1.6712 -4.2905 N.2 1 UNCH -0.4920 18153 5 N4 0.5426 1.4038 -4.3423 N.3 1 UNCH -0.4080 18154 6 N5 -1.5388 1.0439 -3.3459 N.2 1 UNCH -0.6210 18155 7 C1 3.7377 2.5831 -3.0543 C.3 1 UNCH 0.0610 18156 8 C2 2.2651 2.2853 -3.2050 C.2 1 UNCH 0.4390 18157 9 C3 -0.3297 1.5182 -3.2846 C.2 1 UNCH 0.5600 18158 10 C4 -0.5866 2.2932 -0.9989 C.2 1 UNCH 0.6156 18159 11 C5 -1.9548 1.7624 -1.0897 C.2 1 UNCH -0.1356 18160 12 C6 -2.3407 1.1746 -2.2329 C.2 1 UNCH 0.1426 18161 13 C7 -3.7257 0.6539 -2.3373 C.2 1 UNCH 0.0284 18162 14 C8 -4.4795 0.9139 -3.4921 C.2 1 UNCH -0.1500 18163 15 C9 -5.7846 0.4319 -3.6191 C.2 1 UNCH -0.1500 18164 16 C10 -6.3506 -0.3250 -2.5959 C.2 1 UNCH -0.1500 18165 17 C11 -5.6111 -0.6057 -1.4491 C.2 1 UNCH -0.1500 18166 18 C12 -4.3054 -0.1231 -1.3215 C.2 1 UNCH -0.1500 18167 19 H1 1.8362 2.8649 -1.2496 H 1 UNCH 0.4000 18168 20 H2 0.1980 0.8661 -5.1324 H 1 UNCH 0.4000 18169 21 H3 4.2870 2.2956 -3.9550 H 1 UNCH 0.0000 18170 22 H4 3.8770 3.6532 -2.8763 H 1 UNCH 0.0000 18171 23 H5 4.1325 2.0249 -2.2006 H 1 UNCH 0.0000 18172 24 H6 -2.5872 1.8890 -0.2218 H 1 UNCH 0.1500 18173 25 H7 -4.0487 1.4979 -4.3031 H 1 UNCH 0.1500 18174 26 H8 -6.3551 0.6449 -4.5194 H 1 UNCH 0.1500 18175 27 H9 -7.3648 -0.7028 -2.6962 H 1 UNCH 0.1500 18176 28 H10 -6.0475 -1.2070 -0.6556 H 1 UNCH 0.1500 18177 29 H11 -3.7425 -0.3751 -0.4260 H 1 UNCH 0.1500 18178@<TRIPOS>BOND 18179 1 1 10 2 18180 2 2 3 1 18181 3 2 9 am 18182 4 2 10 am 18183 5 3 8 am 18184 6 3 19 1 18185 7 4 5 1 18186 8 4 8 2 18187 9 5 9 am 18188 10 5 20 1 18189 11 6 9 2 18190 12 6 12 1 18191 13 7 8 1 18192 14 7 21 1 18193 15 7 22 1 18194 16 7 23 1 18195 17 10 11 1 18196 18 11 12 2 18197 19 11 24 1 18198 20 12 13 1 18199 21 13 14 2 18200 22 13 18 1 18201 23 14 15 1 18202 24 14 25 1 18203 25 15 16 2 18204 26 15 26 1 18205 27 16 17 1 18206 28 16 27 1 18207 29 17 18 2 18208 30 17 28 1 18209 31 18 29 1 18210@<TRIPOS>SUBSTRUCTURE 18211 1 UNCH 1 18212@<TRIPOS>COMMENT 18213COMMENT 3-METHYL-8-PHENYL-1,4-DIHYDRO-6H-PYRIMIDO(1,2-B)-1,2,4,5-TE 18214@<TRIPOS>MOLECULE 18215FIBLIL 18216 29 30 1 0 0 18217SMALL 18218USER_CHARGES 18219@<TRIPOS>ATOM 18220 1 N1 6.9055 0.3318 15.5601 N.3 1 UNCH -0.3246 18221 2 O1 5.8616 1.2981 15.4159 O.3 1 UNCH -0.3155 18222 3 C1 4.8659 0.7615 14.5365 C.3 1 UNCH 0.2800 18223 4 C2 5.4575 0.6096 13.1389 C.3 1 UNCH 0.0000 18224 5 C3 6.7248 -0.2428 13.1910 C.3 1 UNCH 0.0000 18225 6 C4 7.6472 0.2334 14.3083 C.3 1 UNCH 0.3001 18226 7 C5 7.6276 0.5006 16.7430 C.2 1 UNCH 0.5438 18227 8 O2 8.8363 0.2880 16.8347 O.2 1 UNCH -0.5700 18228 9 C6 6.8893 0.9020 17.9741 C.2 1 UNCH 0.0862 18229 10 C7 5.5850 0.4578 18.2326 C.2 1 UNCH -0.1500 18230 11 C8 4.9338 0.8338 19.4120 C.2 1 UNCH -0.1500 18231 12 C9 5.5986 1.6473 20.3406 C.2 1 UNCH 0.1330 18232 13 C10 6.9098 2.0794 20.1003 C.2 1 UNCH -0.1500 18233 14 C11 7.5532 1.6989 18.9187 C.2 1 UNCH -0.1500 18234 15 N2 4.9165 2.0440 21.5794 N.2 1 UNCH 0.9070 18235 16 O3 5.5350 2.7681 22.3722 O.3 1 UNCH -0.5200 18236 17 O4 3.7613 1.6320 21.7578 O.2 1 UNCH -0.5200 18237 18 H1 5.0725 -0.1888 17.5249 H 1 UNCH 0.1500 18238 19 H2 3.9195 0.4827 19.5917 H 1 UNCH 0.1500 18239 20 H3 7.4424 2.7029 20.8157 H 1 UNCH 0.1500 18240 21 H4 8.5756 2.0249 18.7325 H 1 UNCH 0.1500 18241 22 H5 4.0244 1.4608 14.5161 H 1 UNCH 0.0000 18242 23 H6 4.5001 -0.1949 14.9288 H 1 UNCH 0.0000 18243 24 H7 4.7250 0.1682 12.4555 H 1 UNCH 0.0000 18244 25 H8 5.7214 1.6014 12.7516 H 1 UNCH 0.0000 18245 26 H9 7.2448 -0.2137 12.2276 H 1 UNCH 0.0000 18246 27 H10 6.4416 -1.2865 13.3770 H 1 UNCH 0.0000 18247 28 H11 8.4787 -0.4688 14.4333 H 1 UNCH 0.0000 18248 29 H12 8.0709 1.2187 14.0792 H 1 UNCH 0.0000 18249@<TRIPOS>BOND 18250 1 1 2 1 18251 2 1 6 1 18252 3 1 7 am 18253 4 2 3 1 18254 5 3 4 1 18255 6 3 22 1 18256 7 3 23 1 18257 8 4 5 1 18258 9 4 24 1 18259 10 4 25 1 18260 11 5 6 1 18261 12 5 26 1 18262 13 5 27 1 18263 14 6 28 1 18264 15 6 29 1 18265 16 7 8 2 18266 17 7 9 1 18267 18 9 10 2 18268 19 9 14 1 18269 20 10 11 1 18270 21 10 18 1 18271 22 11 12 2 18272 23 11 19 1 18273 24 12 13 1 18274 25 12 15 1 18275 26 13 14 2 18276 27 13 20 1 18277 28 14 21 1 18278 29 15 16 1 18279 30 15 17 2 18280@<TRIPOS>SUBSTRUCTURE 18281 1 UNCH 1 18282@<TRIPOS>COMMENT 18283COMMENT 2-(P-NITROBENZOYL)TETRAHYDRO-2H-1,2-OXAZINE 18284@<TRIPOS>MOLECULE 18285FICDOK 18286 18 18 1 0 0 18287SMALL 18288USER_CHARGES 18289@<TRIPOS>ATOM 18290 1 N1 1.9142 5.1046 1.0100 N.3 1 UNCH 0.0476 18291 2 C1 1.9486 3.6687 0.8689 C.3 1 UNCH 0.2556 18292 3 C2 0.7958 5.8502 1.2465 C.2 1 UNCH 0.0365 18293 4 N2 1.0781 7.1289 1.3278 N.2 1 UNCH -0.5653 18294 5 C3 2.4474 7.2002 1.1293 C.2 1 UNCH 0.3062 18295 6 N3 3.0765 8.4912 1.1414 N.2 1 UNCH 0.9610 18296 7 O1 2.8849 9.2036 2.1362 O.3 1 UNCH -0.5200 18297 8 O2 3.7755 8.7873 0.1621 O.2 1 UNCH -0.5200 18298 9 C4 3.0091 5.9429 0.9407 C.2 1 UNCH -0.0886 18299 10 O3 4.2151 5.3976 0.7480 O.3 1 UNCH -0.3430 18300 11 C5 5.3465 6.2567 0.7591 C.3 1 UNCH 0.2800 18301 12 H1 0.9352 3.2680 0.9534 H 1 UNCH 0.0000 18302 13 H2 2.5768 3.2577 1.6632 H 1 UNCH 0.0000 18303 14 H3 2.3608 3.4267 -0.1140 H 1 UNCH 0.0000 18304 15 H4 -0.1915 5.4168 1.3507 H 1 UNCH 0.1500 18305 16 H5 6.2424 5.6283 0.7744 H 1 UNCH 0.0000 18306 17 H6 5.3673 6.8855 1.6547 H 1 UNCH 0.0000 18307 18 H7 5.3809 6.8564 -0.1542 H 1 UNCH 0.0000 18308@<TRIPOS>BOND 18309 1 1 2 1 18310 2 1 3 am 18311 3 1 9 1 18312 4 2 12 1 18313 5 2 13 1 18314 6 2 14 1 18315 7 3 4 2 18316 8 3 15 1 18317 9 4 5 1 18318 10 5 6 1 18319 11 5 9 2 18320 12 6 7 1 18321 13 6 8 2 18322 14 9 10 1 18323 15 10 11 1 18324 16 11 16 1 18325 17 11 17 1 18326 18 11 18 1 18327@<TRIPOS>SUBSTRUCTURE 18328 1 UNCH 1 18329@<TRIPOS>COMMENT 18330COMMENT 5-METHOXY-1-METHYL-4-NITROIMIDAZOLE 18331@<TRIPOS>MOLECULE 18332FIFGUW 18333 34 35 1 0 0 18334SMALL 18335USER_CHARGES 18336@<TRIPOS>ATOM 18337 1 S1 1.3008 1.3029 -0.6088 S.2 1 FIFG 0.2105 18338 2 O1 2.0962 0.2208 -1.2769 O.2 1 FIFG -0.5000 18339 3 O2 1.2994 2.5057 1.7883 O.3 1 FIFG -0.2960 18340 4 C1 1.9829 1.4730 1.0649 C.3 1 FIFG 0.1490 18341 5 C2 1.0350 1.1530 2.1895 C.3 1 FIFG -0.0470 18342 6 C3 1.5501 0.7729 3.5594 C.3 1 FIFG 0.0950 18343 7 C4 3.0908 0.9465 3.6707 C.3 1 FIFG 0.0000 18344 8 C5 3.9316 0.6141 2.4079 C.3 1 FIFG 0.0000 18345 9 C6 3.4635 1.4860 1.2210 C.3 1 FIFG 0.0950 18346 10 C7 0.8778 1.6722 4.6215 C.3 1 FIFG 0.0000 18347 11 C8 1.8850 2.8940 -1.2347 C.3 1 FIFG 0.1935 18348 12 C9 5.4078 0.9483 2.7130 C.3 1 FIFG 0.0000 18349 13 C10 3.8656 -0.8730 2.0215 C.3 1 FIFG 0.0000 18350 14 C11 1.1324 -0.6773 3.8803 C.3 1 FIFG 0.0000 18351 15 H1 0.0465 0.7663 1.9744 H 1 FIFG 0.1000 18352 16 H2 3.4639 0.3682 4.5270 H 1 FIFG 0.0000 18353 17 H3 3.2970 1.9976 3.9224 H 1 FIFG 0.0000 18354 18 H4 3.9702 1.1501 0.3078 H 1 FIFG 0.0000 18355 19 H5 3.7881 2.5243 1.3739 H 1 FIFG 0.0000 18356 20 H6 -0.2143 1.5848 4.5804 H 1 FIFG 0.0000 18357 21 H7 1.2020 1.4016 5.6327 H 1 FIFG 0.0000 18358 22 H8 1.1207 2.7292 4.4641 H 1 FIFG 0.0000 18359 23 H9 2.9731 2.9562 -1.1665 H 1 FIFG 0.0000 18360 24 H10 1.4255 3.7065 -0.6672 H 1 FIFG 0.0000 18361 25 H11 1.5890 2.9808 -2.2831 H 1 FIFG 0.0000 18362 26 H12 6.0444 0.7698 1.8390 H 1 FIFG 0.0000 18363 27 H13 5.7891 0.3334 3.5362 H 1 FIFG 0.0000 18364 28 H14 5.5281 1.9993 2.9992 H 1 FIFG 0.0000 18365 29 H15 4.6247 -1.1162 1.2685 H 1 FIFG 0.0000 18366 30 H16 2.9022 -1.1454 1.5826 H 1 FIFG 0.0000 18367 31 H17 4.0463 -1.5160 2.8896 H 1 FIFG 0.0000 18368 32 H18 0.0405 -0.7650 3.9404 H 1 FIFG 0.0000 18369 33 H19 1.4516 -1.3870 3.1151 H 1 FIFG 0.0000 18370 34 H20 1.5419 -1.0071 4.8415 H 1 FIFG 0.0000 18371@<TRIPOS>BOND 18372 1 1 2 2 18373 2 1 4 1 18374 3 1 11 1 18375 4 3 4 1 18376 5 3 5 1 18377 6 4 5 1 18378 7 4 9 1 18379 8 5 6 1 18380 9 5 15 1 18381 10 6 7 1 18382 11 6 10 1 18383 12 6 14 1 18384 13 7 8 1 18385 14 7 16 1 18386 15 7 17 1 18387 16 8 9 1 18388 17 8 12 1 18389 18 8 13 1 18390 19 9 18 1 18391 20 9 19 1 18392 21 10 20 1 18393 22 10 21 1 18394 23 10 22 1 18395 24 11 23 1 18396 25 11 24 1 18397 26 11 25 1 18398 27 12 26 1 18399 28 12 27 1 18400 29 12 28 1 18401 30 13 29 1 18402 31 13 30 1 18403 32 13 31 1 18404 33 14 32 1 18405 34 14 33 1 18406 35 14 34 1 18407@<TRIPOS>SUBSTRUCTURE 18408 1 FIFG 1 18409@<TRIPOS>COMMENT 18410COMMENT (1,2-EPOXY-3,3,5,5-TETRAMETHYLCYCLOHEXYL) METHYL SULFOXIDE 18411@<TRIPOS>MOLECULE 18412FIGYID 18413 11 11 1 0 0 18414SMALL 18415USER_CHARGES 18416@<TRIPOS>ATOM 18417 1 C1 2.8662 1.8430 -0.0061 C.3 1 UNCH 0.0580 18418 2 C2 4.2791 1.5040 0.3674 C.3 1 UNCH -0.2000 18419 3 C3 3.4434 2.3547 1.2806 C.3 1 UNCH -0.2000 18420 4 N1 1.8553 0.7945 0.0455 N.3 1 UNCH -0.8780 18421 5 H1 2.7348 2.5707 -0.8042 H 1 UNCH 0.1000 18422 6 H2 4.5015 0.4917 0.6847 H 1 UNCH 0.1000 18423 7 H3 5.0790 1.9836 -0.1836 H 1 UNCH 0.1000 18424 8 H4 3.1048 1.9135 2.2110 H 1 UNCH 0.1000 18425 9 H5 3.6775 3.4102 1.3479 H 1 UNCH 0.1000 18426 10 H6 0.9248 1.1943 0.1621 H 1 UNCH 0.3600 18427 11 H7 1.8318 0.2711 -0.8290 H 1 UNCH 0.3600 18428@<TRIPOS>BOND 18429 1 1 2 1 18430 2 1 3 1 18431 3 1 4 1 18432 4 1 5 1 18433 5 2 3 1 18434 6 2 6 1 18435 7 2 7 1 18436 8 3 8 1 18437 9 3 9 1 18438 10 4 10 1 18439 11 4 11 1 18440@<TRIPOS>SUBSTRUCTURE 18441 1 UNCH 1 18442@<TRIPOS>COMMENT 18443COMMENT AMINOCYCLOPROPANE (AT 170.5 DEG.K) 18444@<TRIPOS>MOLECULE 18445FIHXID 18446 32 33 1 0 0 18447SMALL 18448USER_CHARGES 18449@<TRIPOS>ATOM 18450 1 BR1 2.2282 9.8832 11.4105 BR 1 UNCH -0.1100 18451 2 O1 2.9856 11.3607 6.7510 O.3 1 UNCH -0.5600 18452 3 O2 -0.2082 9.1553 5.2733 O.2 1 UNCH -0.5700 18453 4 O3 1.5061 13.3810 4.7689 O.3 1 UNCH -0.6800 18454 5 O4 0.4005 6.0170 8.4602 O.2 1 UNCH -0.5700 18455 6 O5 2.3172 13.0131 9.0097 O.3 1 UNCH -0.6800 18456 7 N1 1.4157 9.5533 6.8719 N.3 1 UNCH -0.4691 18457 8 N2 0.0918 7.6329 6.9045 N.3 1 UNCH -0.4900 18458 9 C1 1.7530 10.8244 6.2372 C.3 1 UNCH 0.5801 18459 10 C2 0.4005 8.8121 6.2843 C.2 1 UNCH 0.6900 18460 11 C3 0.7081 11.9062 6.4738 C.3 1 UNCH 0.0000 18461 12 C4 1.4989 13.1578 6.1826 C.3 1 UNCH 0.2800 18462 13 C5 0.7002 7.1208 8.0139 C.2 1 UNCH 0.6156 18463 14 C6 2.9147 12.8052 6.6493 C.3 1 UNCH 0.2800 18464 15 C7 1.7500 7.9737 8.6438 C.2 1 UNCH 0.0144 18465 16 C8 3.2636 13.3985 8.0157 C.3 1 UNCH 0.2800 18466 17 C9 2.0598 9.1171 8.0152 C.2 1 UNCH -0.0410 18467 18 C10 2.4329 7.4861 9.8287 C.2 1 UNCH -0.1500 18468 19 C11 2.6851 8.1408 10.9698 C.2 1 UNCH -0.0400 18469 20 H1 2.8580 9.7494 8.3908 H 1 UNCH 0.1500 18470 21 H2 2.7237 6.4364 9.7741 H 1 UNCH 0.1500 18471 22 H3 3.1874 7.6357 11.7889 H 1 UNCH 0.1500 18472 23 H4 1.8925 10.6496 5.1622 H 1 UNCH 0.0000 18473 24 H5 0.3798 11.9003 7.5196 H 1 UNCH 0.0000 18474 25 H6 -0.1709 11.7804 5.8349 H 1 UNCH 0.0000 18475 26 H7 -0.6228 7.0684 6.4730 H 1 UNCH 0.3700 18476 27 H8 1.0928 14.0569 6.6551 H 1 UNCH 0.0000 18477 28 H9 3.6678 13.1186 5.9175 H 1 UNCH 0.0000 18478 29 H10 4.2495 13.0559 8.3469 H 1 UNCH 0.0000 18479 30 H11 3.2742 14.4916 7.9676 H 1 UNCH 0.0000 18480 31 H12 0.5943 13.5942 4.4996 H 1 UNCH 0.4000 18481 32 H13 2.4353 12.0549 9.1440 H 1 UNCH 0.4000 18482@<TRIPOS>BOND 18483 1 1 19 1 18484 2 2 9 1 18485 3 2 14 1 18486 4 3 10 2 18487 5 4 12 1 18488 6 4 31 1 18489 7 5 13 2 18490 8 6 16 1 18491 9 6 32 1 18492 10 7 9 1 18493 11 7 10 am 18494 12 7 17 1 18495 13 8 10 am 18496 14 8 13 am 18497 15 8 26 1 18498 16 9 11 1 18499 17 9 23 1 18500 18 11 12 1 18501 19 11 24 1 18502 20 11 25 1 18503 21 12 14 1 18504 22 12 27 1 18505 23 13 15 1 18506 24 14 16 1 18507 25 14 28 1 18508 26 15 17 2 18509 27 15 18 1 18510 28 16 29 1 18511 29 16 30 1 18512 30 17 20 1 18513 31 18 19 2 18514 32 18 21 1 18515 33 19 22 1 18516@<TRIPOS>SUBSTRUCTURE 18517 1 UNCH 1 18518@<TRIPOS>COMMENT 18519COMMENT (Z)-5-(2-BROMOVINYL)-2'-DEOXYURIDINE MONOHYDRATE 18520@<TRIPOS>MOLECULE 18521FIKJAK 18522 23 23 1 0 0 18523SMALL 18524USER_CHARGES 18525@<TRIPOS>ATOM 18526 1 C1 9.6482 -0.1211 -4.2979 C.2 1 UNCH -0.0382 18527 2 C2 10.9604 0.1611 -4.5059 C.2 1 UNCH -0.0732 18528 3 C3 11.4446 1.3725 -5.2705 C.3 1 UNCH 0.1382 18529 4 C4 10.4036 1.9791 -6.2268 C.3 1 UNCH 0.4000 18530 5 C5 9.0679 2.1377 -5.4758 C.3 1 UNCH 0.0000 18531 6 C6 8.5273 0.8363 -4.8154 C.3 1 UNCH 0.5382 18532 7 C7 11.9867 -0.7064 -4.0073 C.1 1 UNCH 0.4921 18533 8 C8 10.8759 3.3186 -6.6383 C.1 1 UNCH 0.3571 18534 9 C9 10.2608 1.1254 -7.4200 C.1 1 UNCH 0.3571 18535 10 C10 7.6751 0.1113 -5.7883 C.1 1 UNCH 0.3571 18536 11 C11 7.7005 1.2527 -3.6528 C.1 1 UNCH 0.3571 18537 12 N1 9.2383 -1.2744 -3.6307 N.3 1 UNCH -0.9000 18538 13 N2 12.8180 -1.3940 -3.5848 N.1 1 UNCH -0.5571 18539 14 N3 11.2427 4.3833 -6.9151 N.1 1 UNCH -0.5571 18540 15 N4 10.1540 0.4241 -8.3361 N.1 1 UNCH -0.5571 18541 16 N5 6.9900 -0.4102 -6.5663 N.1 1 UNCH -0.5571 18542 17 N6 7.0833 1.5978 -2.7321 N.1 1 UNCH -0.5571 18543 18 H1 9.9403 -1.8077 -3.1123 H 1 UNCH 0.4000 18544 19 H2 8.3361 -1.2702 -3.1507 H 1 UNCH 0.4000 18545 20 H3 11.7610 2.1203 -4.5281 H 1 UNCH 0.0000 18546 21 H4 12.3506 1.1101 -5.8374 H 1 UNCH 0.0000 18547 22 H5 8.3052 2.5701 -6.1427 H 1 UNCH 0.0000 18548 23 H6 9.2178 2.8988 -4.6921 H 1 UNCH 0.0000 18549@<TRIPOS>BOND 18550 1 1 2 2 18551 2 1 6 1 18552 3 1 12 1 18553 4 2 3 1 18554 5 2 7 1 18555 6 3 4 1 18556 7 3 20 1 18557 8 3 21 1 18558 9 4 5 1 18559 10 4 8 1 18560 11 4 9 1 18561 12 5 6 1 18562 13 5 22 1 18563 14 5 23 1 18564 15 6 10 1 18565 16 6 11 1 18566 17 7 13 3 18567 18 8 14 3 18568 19 9 15 3 18569 20 10 16 3 18570 21 11 17 3 18571 22 12 18 1 18572 23 12 19 1 18573@<TRIPOS>SUBSTRUCTURE 18574 1 UNCH 1 18575@<TRIPOS>COMMENT 18576COMMENT 2,4,4,6,6-PENTACYANOCYCLOHEXENAMINE 18577@<TRIPOS>MOLECULE 18578FIKZOO10 18579 19 20 1 0 0 18580SMALL 18581USER_CHARGES 18582@<TRIPOS>ATOM 18583 1 C1 0.9435 3.4600 -0.4874 C.2 1 FIKJ 0.0284 18584 2 C2 -0.1387 2.5679 -0.5074 C.2 1 FIKJ -0.1500 18585 3 C3 -1.3169 2.8926 -1.1845 C.2 1 FIKJ -0.1500 18586 4 C4 -1.4249 4.1106 -1.8519 C.2 1 FIKJ -0.1500 18587 5 C5 -0.3568 5.0050 -1.8429 C.2 1 FIKJ -0.1500 18588 6 C6 0.8214 4.6818 -1.1648 C.2 1 FIKJ -0.1500 18589 7 C7 2.1807 3.1104 0.2152 C.2 1 FIKJ 0.0806 18590 8 C8 2.8714 3.9121 1.0392 C.2 1 FIKJ -0.0490 18591 9 C9 3.9039 1.6433 0.7847 C.2 1 FIKJ 0.5810 18592 10 N1 2.7440 1.8642 0.0798 N.3 1 FIKJ -0.5390 18593 11 S1 4.2819 3.1140 1.6800 S.3 1 FIKJ -0.2420 18594 12 S2 4.7613 0.2302 0.7629 S.2 1 FIKJ -0.3800 18595 13 H1 -0.0824 1.6177 0.0192 H 1 FIKJ 0.1500 18596 14 H2 -2.1514 2.1958 -1.1877 H 1 FIKJ 0.1500 18597 15 H3 -2.3416 4.3631 -2.3790 H 1 FIKJ 0.1500 18598 16 H4 -0.4388 5.9541 -2.3668 H 1 FIKJ 0.1500 18599 17 H5 1.6467 5.3904 -1.1835 H 1 FIKJ 0.1500 18600 18 H6 2.6122 4.9273 1.3061 H 1 FIKJ 0.1500 18601 19 H7 2.3578 1.1528 -0.5263 H 1 FIKJ 0.3700 18602@<TRIPOS>BOND 18603 1 1 2 2 18604 2 1 6 1 18605 3 1 7 1 18606 4 2 3 1 18607 5 2 13 1 18608 6 3 4 2 18609 7 3 14 1 18610 8 4 5 1 18611 9 4 15 1 18612 10 5 6 2 18613 11 5 16 1 18614 12 6 17 1 18615 13 7 8 2 18616 14 7 10 1 18617 15 8 11 1 18618 16 8 18 1 18619 17 9 10 1 18620 18 9 11 1 18621 19 9 12 2 18622 20 10 19 1 18623@<TRIPOS>SUBSTRUCTURE 18624 1 FIKJ 1 18625@<TRIPOS>COMMENT 18626COMMENT 4-PHENYLTHIAZOLE-2(3H)-THIONE 18627@<TRIPOS>MOLECULE 18628FILGEM 18629 25 26 1 0 0 18630SMALL 18631USER_CHARGES 18632@<TRIPOS>ATOM 18633 1 C1 -0.2136 1.2432 13.2799 C.2 1 UNCH -0.0284 18634 2 C2 1.1018 1.5454 13.3789 C.2 1 UNCH -0.0292 18635 3 C3 1.5980 -0.6067 14.4370 C.2 1 UNCH 0.6156 18636 4 C4 0.1557 -0.9470 14.3325 C.2 1 UNCH 0.0794 18637 5 C5 -0.6757 -0.0479 13.7789 C.2 1 UNCH -0.1500 18638 6 C6 1.7610 2.8206 12.9224 C.3 1 UNCH 0.1382 18639 7 C7 -0.3086 -2.1979 14.8129 C.1 1 UNCH 0.4921 18640 8 C8 -1.1691 2.1935 12.6810 C.2 1 UNCH 0.0284 18641 9 C9 -1.4422 2.1517 11.3130 C.2 1 UNCH -0.1500 18642 10 C10 -2.3560 3.0569 10.8011 C.2 1 UNCH 0.1600 18643 11 C11 -2.7262 3.9899 12.8723 C.2 1 UNCH 0.1600 18644 12 C12 -1.8296 3.1279 13.4801 C.2 1 UNCH -0.1500 18645 13 N1 1.9625 0.6254 13.9472 N.3 1 UNCH -0.5390 18646 14 N2 -0.7491 -3.2046 15.1876 N.1 1 UNCH -0.5571 18647 15 N3 -3.0015 3.9756 11.5507 N.2 1 UNCH -0.6200 18648 16 O1 2.4259 -1.3661 14.9271 O.2 1 UNCH -0.5700 18649 17 H1 2.9506 0.8407 14.0269 H 1 UNCH 0.3700 18650 18 H2 -1.7387 -0.2624 13.6855 H 1 UNCH 0.1500 18651 19 H3 2.5289 2.5989 12.1731 H 1 UNCH 0.0000 18652 20 H4 1.0675 3.5373 12.4756 H 1 UNCH 0.0000 18653 21 H5 2.2433 3.3185 13.7707 H 1 UNCH 0.0000 18654 22 H6 -0.9576 1.4363 10.6574 H 1 UNCH 0.1500 18655 23 H7 -2.6019 3.0677 9.7429 H 1 UNCH 0.1500 18656 24 H8 -3.2645 4.7370 13.4489 H 1 UNCH 0.1500 18657 25 H9 -1.6532 3.1890 14.5486 H 1 UNCH 0.1500 18658@<TRIPOS>BOND 18659 1 1 2 2 18660 2 1 5 1 18661 3 1 8 1 18662 4 2 6 1 18663 5 2 13 1 18664 6 3 4 1 18665 7 3 13 am 18666 8 3 16 2 18667 9 4 5 2 18668 10 4 7 1 18669 11 5 18 1 18670 12 6 19 1 18671 13 6 20 1 18672 14 6 21 1 18673 15 7 14 3 18674 16 8 9 2 18675 17 8 12 1 18676 18 9 10 1 18677 19 9 22 1 18678 20 10 15 2 18679 21 10 23 1 18680 22 11 12 2 18681 23 11 15 1 18682 24 11 24 1 18683 25 12 25 1 18684 26 13 17 1 18685@<TRIPOS>SUBSTRUCTURE 18686 1 UNCH 1 18687@<TRIPOS>COMMENT 18688COMMENT 5-CYANO-2-METHYL-(3,4'-BIPYRIDIN)-6(1H)-ONE (INOTROPIC CARD 18689@<TRIPOS>MOLECULE 18690FILNOD 18691 24 25 1 0 0 18692SMALL 18693USER_CHARGES 18694@<TRIPOS>ATOM 18695 1 S1 8.4312 6.6818 1.4450 S.2 1 UNCH 0.4980 18696 2 O1 9.1655 5.7733 0.5057 O.2 1 UNCH -0.5000 18697 3 O2 10.1883 6.1464 3.2192 O.3 1 UNCH -0.3000 18698 4 N1 9.3629 7.2373 2.7309 N.3 1 UNCH -0.4320 18699 5 C1 10.2094 8.4294 2.4604 C.3 1 UNCH 0.4135 18700 6 C2 9.4778 9.1502 1.3471 C.2 1 UNCH -0.1435 18701 7 C3 9.6657 10.4544 0.8981 C.2 1 UNCH -0.1500 18702 8 C4 8.9175 10.9083 -0.1914 C.2 1 UNCH -0.1500 18703 9 C5 7.9999 10.0626 -0.8294 C.2 1 UNCH -0.1500 18704 10 C6 7.8153 8.7540 -0.3805 C.2 1 UNCH -0.1500 18705 11 C7 8.5541 8.3150 0.7099 C.2 1 UNCH 0.0640 18706 12 C8 10.2885 9.2593 3.7471 C.3 1 UNCH 0.0000 18707 13 C9 11.6297 8.0876 1.9640 C.3 1 UNCH 0.0000 18708 14 H1 9.6937 5.8696 4.0110 H 1 UNCH 0.4000 18709 15 H2 10.3896 11.1126 1.3692 H 1 UNCH 0.1500 18710 16 H3 9.0564 11.9235 -0.5566 H 1 UNCH 0.1500 18711 17 H4 7.4334 10.4268 -1.6833 H 1 UNCH 0.1500 18712 18 H5 7.1120 8.0936 -0.8782 H 1 UNCH 0.1500 18713 19 H6 9.2935 9.5728 4.0861 H 1 UNCH 0.0000 18714 20 H7 10.8824 10.1692 3.6031 H 1 UNCH 0.0000 18715 21 H8 10.7549 8.6899 4.5596 H 1 UNCH 0.0000 18716 22 H9 11.6092 7.4489 1.0728 H 1 UNCH 0.0000 18717 23 H10 12.1839 8.9953 1.6959 H 1 UNCH 0.0000 18718 24 H11 12.2142 7.5714 2.7341 H 1 UNCH 0.0000 18719@<TRIPOS>BOND 18720 1 1 2 2 18721 2 1 4 1 18722 3 1 11 1 18723 4 3 4 1 18724 5 3 14 1 18725 6 4 5 1 18726 7 5 6 1 18727 8 5 12 1 18728 9 5 13 1 18729 10 6 7 2 18730 11 6 11 1 18731 12 7 8 1 18732 13 7 15 1 18733 14 8 9 2 18734 15 8 16 1 18735 16 9 10 1 18736 17 9 17 1 18737 18 10 11 2 18738 19 10 18 1 18739 20 12 19 1 18740 21 12 20 1 18741 22 12 21 1 18742 23 13 22 1 18743 24 13 23 1 18744 25 13 24 1 18745@<TRIPOS>SUBSTRUCTURE 18746 1 UNCH 1 18747@<TRIPOS>COMMENT 18748COMMENT 2-HYDROXY-3,3-DIMETHYL-2,3-DIHYDRO-1,2-BENZOTHIAZOLE-1-OXID 18749@<TRIPOS>MOLECULE 18750FINBIN 18751 23 24 1 0 0 18752SMALL 18753USER_CHARGES 18754@<TRIPOS>ATOM 18755 1 CL1 -3.1500 12.5977 4.0427 CL 1 UNCH -0.2900 18756 2 CL2 -2.8978 10.6911 1.8517 CL 1 UNCH -0.2900 18757 3 CL3 -5.3319 10.7965 3.4309 CL 1 UNCH -0.2900 18758 4 CL4 1.3918 9.6150 2.3751 CL 1 UNCH -0.2900 18759 5 CL5 1.8028 7.8032 4.6218 CL 1 UNCH -0.2900 18760 6 CL6 0.8292 6.7908 2.0809 CL 1 UNCH -0.2900 18761 7 CL7 -2.4731 10.6918 8.0103 CL 1 UNCH -0.2900 18762 8 CL8 0.4325 10.4746 7.9110 CL 1 UNCH -0.2900 18763 9 CL9 -1.1382 8.3624 9.1155 CL 1 UNCH -0.2900 18764 10 P1 -2.7763 7.2510 4.9377 P 1 UNCH 0.3030 18765 11 P2 -1.0477 9.9499 4.8182 P 1 UNCH -0.5007 18766 12 O1 -3.4172 8.5333 4.1804 O.3 1 UNCH -0.3810 18767 13 O2 -1.3294 7.1974 4.2082 O.3 1 UNCH -0.3810 18768 14 O3 -2.3504 7.9457 6.3393 O.3 1 UNCH -0.3810 18769 15 C1 -2.9749 9.8622 4.5306 C.3 1 UNCH 0.4469 18770 16 C2 -0.7624 8.4066 3.6600 C.3 1 UNCH 0.4469 18771 17 C3 -1.1872 8.7995 6.3871 C.3 1 UNCH 0.4469 18772 18 C4 -3.5322 10.9184 3.5152 C.3 1 UNCH 0.8700 18773 19 C5 0.7284 8.1771 3.2335 C.3 1 UNCH 0.8700 18774 20 C6 -1.1081 9.5538 7.7589 C.3 1 UNCH 0.8700 18775 21 H1 -3.4323 10.1072 5.4959 H 1 UNCH 0.0000 18776 22 H2 -1.3068 8.6236 2.7339 H 1 UNCH 0.0000 18777 23 H3 -0.3088 8.1448 6.3564 H 1 UNCH 0.0000 18778@<TRIPOS>BOND 18779 1 1 18 1 18780 2 2 18 1 18781 3 3 18 1 18782 4 4 19 1 18783 5 5 19 1 18784 6 6 19 1 18785 7 7 20 1 18786 8 8 20 1 18787 9 9 20 1 18788 10 10 12 1 18789 11 10 13 1 18790 12 10 14 1 18791 13 11 15 1 18792 14 11 16 1 18793 15 11 17 1 18794 16 12 15 1 18795 17 13 16 1 18796 18 14 17 1 18797 19 15 18 1 18798 20 15 21 1 18799 21 16 19 1 18800 22 16 22 1 18801 23 17 20 1 18802 24 17 23 1 18803@<TRIPOS>SUBSTRUCTURE 18804 1 UNCH 1 18805@<TRIPOS>COMMENT 18806COMMENT 2,6,7-TRIS(TRICHLOROMETHYL)-1,4-DIPHOSPHA-3,5,8-TRIOXABICYC 18807@<TRIPOS>MOLECULE 18808FINPEX 18809 22 22 1 0 0 18810SMALL 18811USER_CHARGES 18812@<TRIPOS>ATOM 18813 1 O1 -1.7189 3.6282 8.8078 O.3 1 CHGB -0.6500 18814 2 O2 -1.0985 3.0196 6.7527 O.2 1 CHGB -0.5700 18815 3 O3 -0.6845 -1.7611 8.8449 O.3 1 CHGB -0.6800 18816 4 N1 -0.3226 0.4576 7.6174 N.3 1 CHGB -0.8220 18817 5 C1 -1.2923 1.2171 8.4636 C.3 1 CHGB 0.5250 18818 6 C2 -2.6359 0.4555 8.6172 C.3 1 CHGB 0.0000 18819 7 C3 -2.1166 -0.1448 9.9480 C.3 1 CHGB 0.0000 18820 8 C4 -1.0421 0.9727 9.9749 C.3 1 CHGB 0.0000 18821 9 C5 -1.3645 2.6892 7.9045 C.2 1 CHGB 0.6670 18822 10 C6 -1.6246 -1.5893 9.9137 C.3 1 CHGB 0.2800 18823 11 H1 -3.5022 1.1154 8.7501 H 1 CHGB 0.0000 18824 12 H2 -2.8797 -0.2645 7.8296 H 1 CHGB 0.0000 18825 13 H3 -2.8447 -0.0404 10.7636 H 1 CHGB 0.0000 18826 14 H4 -1.3172 1.8136 10.6223 H 1 CHGB 0.0000 18827 15 H5 -0.0320 0.6549 10.2531 H 1 CHGB 0.0000 18828 16 H6 -1.1297 -1.8495 10.8546 H 1 CHGB 0.0000 18829 17 H7 -2.4612 -2.2758 9.7502 H 1 CHGB 0.0000 18830 18 H8 -0.4294 -2.7099 8.8949 H 1 CHGB 0.4000 18831 19 H9 0.6351 0.8144 7.7055 H 1 CHGB 0.4500 18832 20 H10 -0.5745 0.5105 6.6211 H 1 CHGB 0.4500 18833 21 H11 -0.3095 -0.5460 7.8966 H 1 CHGB 0.4500 18834 22 H12 -1.7279 4.4895 8.3302 H 1 CHGB 0.5000 18835@<TRIPOS>BOND 18836 1 1 9 1 18837 2 1 22 1 18838 3 2 9 2 18839 4 3 10 1 18840 5 3 18 1 18841 6 4 5 1 18842 7 4 19 1 18843 8 4 20 1 18844 9 4 21 1 18845 10 5 6 1 18846 11 5 8 1 18847 12 5 9 1 18848 13 6 7 1 18849 14 6 11 1 18850 15 6 12 1 18851 16 7 8 1 18852 17 7 10 1 18853 18 7 13 1 18854 19 8 14 1 18855 20 8 15 1 18856 21 10 16 1 18857 22 10 17 1 18858@<TRIPOS>SUBSTRUCTURE 18859 1 CHGB 1 18860@<TRIPOS>COMMENT 18861COMMENT CIS-1-AMMINO-3-HYDROXYMETHYL-CYCLOBUTANE-1-CARBOXYLIC ACID 18862@<TRIPOS>MOLECULE 18863FITGIY 18864 28 28 1 0 0 18865SMALL 18866USER_CHARGES 18867@<TRIPOS>ATOM 18868 1 N1 -0.2205 -0.3064 2.2550 N.2 1 UNCH -0.6960 18869 2 C1 -0.4425 -1.5924 2.2286 C.2 1 UNCH 0.3746 18870 3 C2 -1.8496 -2.1119 2.1954 C.3 1 UNCH 0.0610 18871 4 C3 0.7225 -2.4848 2.2525 C.2 1 UNCH 0.0288 18872 5 C4 0.8190 -3.9444 2.2740 C.2 1 UNCH 0.7056 18873 6 O1 1.8305 -4.5584 2.5857 O.2 1 UNCH -0.5700 18874 7 O2 -0.3532 -4.5082 1.8967 O.3 1 UNCH -0.4300 18875 8 C5 -0.3422 -5.9415 1.8765 C.3 1 UNCH 0.2800 18876 9 C6 -1.7161 -6.4163 1.4458 C.3 1 UNCH 0.0000 18877 10 C7 1.7519 -1.6301 2.2962 C.2 1 UNCH -0.0382 18878 11 N2 3.1085 -1.8997 2.3883 N.3 1 UNCH -0.9000 18879 12 C8 1.2448 -0.2016 2.2841 C.3 1 UNCH 0.6642 18880 13 C9 1.7043 0.5825 1.0584 C.3 1 UNCH 0.0000 18881 14 O3 1.7258 0.4462 3.4471 O.3 1 UNCH -0.6800 18882 15 H1 -2.0096 -2.8191 3.0134 H 1 UNCH 0.0000 18883 16 H2 -2.5577 -1.2860 2.3122 H 1 UNCH 0.0000 18884 17 H3 -2.0413 -2.5987 1.2355 H 1 UNCH 0.0000 18885 18 H4 -0.1154 -6.3239 2.8780 H 1 UNCH 0.0000 18886 19 H5 0.4125 -6.2952 1.1652 H 1 UNCH 0.0000 18887 20 H6 -1.9662 -6.0237 0.4546 H 1 UNCH 0.0000 18888 21 H7 -2.4839 -6.0505 2.1356 H 1 UNCH 0.0000 18889 22 H8 -1.7598 -7.5085 1.4148 H 1 UNCH 0.0000 18890 23 H9 3.2992 -2.8503 2.7168 H 1 UNCH 0.4000 18891 24 H10 3.5782 -1.1971 2.9643 H 1 UNCH 0.4000 18892 25 H11 2.7944 0.6946 1.0429 H 1 UNCH 0.0000 18893 26 H12 1.2861 1.5959 1.0736 H 1 UNCH 0.0000 18894 27 H13 1.3896 0.1034 0.1247 H 1 UNCH 0.0000 18895 28 H14 0.9608 0.9806 3.7210 H 1 UNCH 0.4000 18896@<TRIPOS>BOND 18897 1 1 2 2 18898 2 1 12 1 18899 3 2 3 1 18900 4 2 4 1 18901 5 3 15 1 18902 6 3 16 1 18903 7 3 17 1 18904 8 4 5 1 18905 9 4 10 2 18906 10 5 6 2 18907 11 5 7 1 18908 12 7 8 1 18909 13 8 9 1 18910 14 8 18 1 18911 15 8 19 1 18912 16 9 20 1 18913 17 9 21 1 18914 18 9 22 1 18915 19 10 11 1 18916 20 10 12 1 18917 21 11 23 1 18918 22 11 24 1 18919 23 12 13 1 18920 24 12 14 1 18921 25 13 25 1 18922 26 13 26 1 18923 27 13 27 1 18924 28 14 28 1 18925@<TRIPOS>SUBSTRUCTURE 18926 1 UNCH 1 18927@<TRIPOS>COMMENT 18928COMMENT ETHYL 3-AMINO-2-HYDROXY-2,5-DIMETHYL-2H-PYRROLE-4-CARBOXYLA 18929@<TRIPOS>MOLECULE 18930FITSEG 18931 12 12 1 0 0 18932SMALL 18933USER_CHARGES 18934@<TRIPOS>ATOM 18935 1 C1 5.8489 2.2335 3.9648 C.3 1 UNCH 0.0050 18936 2 C2 6.4483 2.2335 2.6641 C.1 1 UNCH 0.4521 18937 3 N1 6.9010 2.2335 1.5979 N.1 1 UNCH -0.5571 18938 4 C3 4.5532 1.4787 4.1603 C.3 1 UNCH 0.0050 18939 5 C4 4.3830 0.7318 5.3721 C.1 1 UNCH 0.4521 18940 6 N2 4.2609 0.1199 6.3478 N.1 1 UNCH -0.5571 18941 7 H1 6.5597 2.2335 4.7871 H 1 UNCH 0.1000 18942 8 H2 4.1132 1.0039 3.2874 H 1 UNCH 0.1000 18943 9 C3B 4.5532 2.9883 4.1603 C.3 1 UNCH 0.0050 18944 10 C4B 4.3830 3.7352 5.3721 C.1 1 UNCH 0.4521 18945 11 H2B 4.1132 3.4631 3.2874 H 1 UNCH 0.1000 18946 12 N2B 4.2609 4.3471 6.3478 N.1 1 UNCH -0.5571 18947@<TRIPOS>BOND 18948 1 1 2 1 18949 2 1 4 1 18950 3 1 7 1 18951 4 1 9 1 18952 5 2 3 3 18953 6 4 5 1 18954 7 4 8 1 18955 8 4 9 1 18956 9 5 6 3 18957 10 9 10 1 18958 11 9 11 1 18959 12 10 12 3 18960@<TRIPOS>SUBSTRUCTURE 18961 1 UNCH 1 18962@<TRIPOS>COMMENT 18963COMMENT TRANS-CYCLOPROPANE-1,2,3-TRICARBONITRILE (FOR STEREOISOMER 18964@<TRIPOS>MOLECULE 18965FITTIL 18966 19 20 1 0 0 18967SMALL 18968USER_CHARGES 18969@<TRIPOS>ATOM 18970 1 N1 3.4312 2.0183 0.0829 N.2 1 FITT -0.6200 18971 2 C1 2.9252 1.1708 -0.8379 C.2 1 FITT 0.5210 18972 3 N2 2.0390 0.2030 -0.6034 N.2 1 FITT -0.1560 18973 4 C2 1.6236 0.0713 0.7013 C.2 1 FITT 0.5342 18974 5 C3 2.1249 0.9215 1.6699 C.2 1 FITT -0.1516 18975 6 C4 3.0400 1.9126 1.3669 C.2 1 FITT 0.4100 18976 7 N3 1.5267 0.4962 2.8296 N.3 1 FITT 0.0332 18977 8 C5 0.7023 -0.5515 2.5101 C.2 1 FITT 0.0365 18978 9 N4 0.7402 -0.8283 1.2236 N.2 1 FITT -0.5653 18979 10 N5 3.5773 2.7747 2.2889 N.3 1 FITT -0.9000 18980 11 C6 1.5348 -0.6800 -1.6415 C.3 1 FITT 0.4880 18981 12 H1 3.2817 1.3025 -1.8561 H 1 FITT 0.1500 18982 13 H2 1.6775 0.8723 3.7578 H 1 FITT 0.2700 18983 14 H3 4.1072 3.5381 1.8778 H 1 FITT 0.4000 18984 15 H4 3.0703 3.0025 3.1318 H 1 FITT 0.4000 18985 16 H5 0.1088 -1.0681 3.2568 H 1 FITT 0.1500 18986 17 H6 1.9589 -0.3995 -2.6086 H 1 FITT 0.0000 18987 18 H7 1.8280 -1.7019 -1.3880 H 1 FITT 0.0000 18988 19 H8 0.4466 -0.5821 -1.6715 H 1 FITT 0.0000 18989@<TRIPOS>BOND 18990 1 1 6 2 18991 2 1 2 am 18992 3 2 12 1 18993 4 2 3 2 18994 5 3 11 1 18995 6 3 4 1 18996 7 4 9 1 18997 8 4 5 2 18998 9 5 7 1 18999 10 5 6 1 19000 11 6 10 am 19001 12 7 13 1 19002 13 7 8 am 19003 14 8 16 1 19004 15 8 9 2 19005 16 10 15 1 19006 17 10 14 1 19007 18 11 19 1 19008 19 11 18 1 19009 20 11 17 1 19010@<TRIPOS>SUBSTRUCTURE 19011 1 FITT 1 19012@<TRIPOS>COMMENT 19013COMMENT 3-METHYLADENINE HYDROCHLORIDE 19014@<TRIPOS>MOLECULE 19015FIVNUT 19016 32 32 1 0 0 19017SMALL 19018USER_CHARGES 19019@<TRIPOS>ATOM 19020 1 S1 1.9348 3.6119 3.0533 S.2 1 UNCH -0.3800 19021 2 O1 5.8247 0.7642 2.7663 O.2 1 UNCH -0.5700 19022 3 N1 5.3405 2.8631 -0.6533 N.3 1 UNCH -0.5691 19023 4 N2 2.9481 1.2269 3.4644 N.3 1 UNCH -0.8000 19024 5 N3 4.1755 4.6790 6.1871 N.1 1 UNCH -0.5571 19025 6 C1 5.2942 3.4949 0.5797 C.2 1 UNCH -0.0500 19026 7 C2 5.4841 2.8920 1.7656 C.2 1 UNCH -0.1238 19027 8 C3 5.7474 1.4182 1.7284 C.2 1 UNCH 0.5412 19028 9 C4 5.8811 0.7578 0.3968 C.2 1 UNCH -0.1238 19029 10 C5 5.6706 1.5179 -0.6874 C.2 1 UNCH -0.0500 19030 11 C6 5.1715 3.6269 -1.8930 C.3 1 UNCH 0.3691 19031 12 C7 5.4335 3.6304 3.0916 C.3 1 UNCH 0.1382 19032 13 C8 4.4850 3.0168 4.1609 C.3 1 UNCH 0.2610 19033 14 C9 6.8668 3.7739 3.6340 C.3 1 UNCH 0.0000 19034 15 C10 3.1393 2.5786 3.5809 C.2 1 UNCH 0.3790 19035 16 C11 4.2880 3.9481 5.2919 C.1 1 UNCH 0.3571 19036 17 C12 6.2244 -0.6930 0.3667 C.3 1 UNCH 0.1382 19037 18 H1 2.1082 0.8876 3.0084 H 1 UNCH 0.3700 19038 19 H2 3.7266 0.5724 3.5380 H 1 UNCH 0.3700 19039 20 H3 5.0890 4.5616 0.5213 H 1 UNCH 0.1500 19040 21 H4 5.7464 1.0991 -1.6878 H 1 UNCH 0.1500 19041 22 H5 4.4702 4.4573 -1.7537 H 1 UNCH 0.0000 19042 23 H6 4.7732 2.9966 -2.6960 H 1 UNCH 0.0000 19043 24 H7 6.1349 4.0349 -2.2162 H 1 UNCH 0.0000 19044 25 H8 5.0829 4.6535 2.8870 H 1 UNCH 0.0000 19045 26 H9 4.9660 2.1265 4.5877 H 1 UNCH 0.0000 19046 27 H10 7.2827 2.8076 3.9396 H 1 UNCH 0.0000 19047 28 H11 6.8970 4.4400 4.5025 H 1 UNCH 0.0000 19048 29 H12 7.5333 4.2016 2.8761 H 1 UNCH 0.0000 19049 30 H13 6.3013 -1.0703 -0.6585 H 1 UNCH 0.0000 19050 31 H14 7.1861 -0.8698 0.8591 H 1 UNCH 0.0000 19051 32 H15 5.4566 -1.2804 0.8806 H 1 UNCH 0.0000 19052@<TRIPOS>BOND 19053 1 1 15 2 19054 2 2 8 2 19055 3 3 6 1 19056 4 3 10 1 19057 5 3 11 1 19058 6 4 15 1 19059 7 4 18 1 19060 8 4 19 1 19061 9 5 16 3 19062 10 6 7 2 19063 11 6 20 1 19064 12 7 8 1 19065 13 7 12 1 19066 14 8 9 1 19067 15 9 10 2 19068 16 9 17 1 19069 17 10 21 1 19070 18 11 22 1 19071 19 11 23 1 19072 20 11 24 1 19073 21 12 13 1 19074 22 12 14 1 19075 23 12 25 1 19076 24 13 15 1 19077 25 13 16 1 19078 26 13 26 1 19079 27 14 27 1 19080 28 14 28 1 19081 29 14 29 1 19082 30 17 30 1 19083 31 17 31 1 19084 32 17 32 1 19085@<TRIPOS>SUBSTRUCTURE 19086 1 UNCH 1 19087@<TRIPOS>COMMENT 19088COMMENT 3-(1,5-DIMETHYL-4(1H)-PYRIDON-3-YL)-2-CYANO-N-BUTANETHIOAMI 19089@<TRIPOS>MOLECULE 19090FIVRAD 19091 32 33 1 0 0 19092SMALL 19093USER_CHARGES 19094@<TRIPOS>ATOM 19095 1 S1 -0.9773 11.4960 4.0923 S.3 1 FIVR 0.1807 19096 2 O1 1.5545 7.6267 0.6164 O.2 1 FIVR -0.5700 19097 3 N1 0.0331 10.4846 3.2732 N.2 1 FIVR -0.5095 19098 4 N2 -0.0795 8.8138 1.5734 N.3 1 FIVR -0.4930 19099 5 N3 2.0944 8.9525 2.3912 N.3 1 FIVR -0.7301 19100 6 C1 -0.6688 9.7524 2.4082 C.2 1 FIVR 0.3518 19101 7 C2 -2.0984 10.0146 2.3795 C.2 1 FIVR 0.0000 19102 8 C3 -2.4218 11.0065 3.3091 C.2 1 FIVR 0.0400 19103 9 C4 -3.7365 11.4635 3.5016 C.2 1 FIVR -0.1500 19104 10 C5 -4.7546 10.8998 2.7301 C.2 1 FIVR -0.1500 19105 11 C6 -4.4710 9.9112 1.7965 C.2 1 FIVR -0.1500 19106 12 C7 -3.1577 9.4629 1.6130 C.2 1 FIVR -0.1500 19107 13 C8 1.2241 8.4325 1.4848 C.2 1 FIVR 0.6900 19108 14 C9 3.5213 8.7520 2.2821 C.3 1 FIVR 0.3001 19109 15 C10 4.2293 9.1099 3.5841 C.3 1 FIVR 0.0000 19110 16 C11 5.7387 8.9042 3.4717 C.3 1 FIVR 0.0000 19111 17 C12 6.4477 9.2610 4.7684 C.3 1 FIVR 0.0000 19112 18 H1 -0.6741 8.3466 0.9068 H 1 FIVR 0.3700 19113 19 H2 1.7537 9.7762 2.8806 H 1 FIVR 0.3700 19114 20 H3 -3.9585 12.2361 4.2320 H 1 FIVR 0.1500 19115 21 H4 -5.7799 11.2391 2.8633 H 1 FIVR 0.1500 19116 22 H5 -5.2750 9.4804 1.2032 H 1 FIVR 0.1500 19117 23 H6 -2.9632 8.6867 0.8776 H 1 FIVR 0.1500 19118 24 H7 3.8786 9.3818 1.4596 H 1 FIVR 0.0000 19119 25 H8 3.7137 7.7077 2.0109 H 1 FIVR 0.0000 19120 26 H9 4.0155 10.1542 3.8449 H 1 FIVR 0.0000 19121 27 H10 3.8296 8.4951 4.4003 H 1 FIVR 0.0000 19122 28 H11 5.9545 7.8594 3.2197 H 1 FIVR 0.0000 19123 29 H12 6.1395 9.5232 2.6606 H 1 FIVR 0.0000 19124 30 H13 6.2785 10.3098 5.0324 H 1 FIVR 0.0000 19125 31 H14 6.0922 8.6368 5.5945 H 1 FIVR 0.0000 19126 32 H15 7.5263 9.1063 4.6656 H 1 FIVR 0.0000 19127@<TRIPOS>BOND 19128 1 1 8 1 19129 2 1 3 1 19130 3 2 13 2 19131 4 3 6 2 19132 5 4 18 1 19133 6 4 13 am 19134 7 4 6 am 19135 8 5 19 1 19136 9 5 14 1 19137 10 5 13 am 19138 11 6 7 1 19139 12 7 12 1 19140 13 7 8 2 19141 14 8 9 1 19142 15 9 20 1 19143 16 9 10 2 19144 17 10 21 1 19145 18 10 11 1 19146 19 11 22 1 19147 20 11 12 2 19148 21 12 23 1 19149 22 14 25 1 19150 23 14 24 1 19151 24 14 15 1 19152 25 15 27 1 19153 26 15 26 1 19154 27 15 16 1 19155 28 16 29 1 19156 29 16 28 1 19157 30 16 17 1 19158 31 17 32 1 19159 32 17 31 1 19160 33 17 30 1 19161@<TRIPOS>SUBSTRUCTURE 19162 1 FIVR 1 19163@<TRIPOS>COMMENT 19164COMMENT 1-N-BUTYL-3-(1,2-BENZISOTHIAZOL-3-YL)UREA (PHYTOCIDAL AGENT 19165@<TRIPOS>MOLECULE 19166FIXPIL 19167 26 27 1 0 0 19168SMALL 19169USER_CHARGES 19170@<TRIPOS>ATOM 19171 1 C1 5.0484 1.2049 0.5083 C.2 1 FIXP 0.3870 19172 2 C2 4.1838 0.5252 1.3661 C.2 1 FIXP -0.1500 19173 3 C3 2.8455 0.9198 1.4489 C.2 1 FIXP -0.1500 19174 4 C4 2.3697 1.9923 0.6828 C.2 1 FIXP -0.1435 19175 5 C5 3.2566 2.6904 -0.1465 C.2 1 FIXP -0.1500 19176 6 C6 4.5953 2.3018 -0.2341 C.2 1 FIXP -0.1500 19177 7 C7 7.0882 -0.3713 0.5402 C.2 1 FIXP 0.2470 19178 8 C8 8.4484 -0.0730 0.6217 C.2 1 FIXP -0.0840 19179 9 C9 6.4473 -1.6665 0.4683 C.2 1 FIXP 0.5950 19180 10 C10 0.9374 2.4294 0.7994 C.3 1 FIXP 0.1435 19181 11 C11 7.2284 -2.9105 0.8128 C.3 1 FIXP 0.0610 19182 12 N1 6.4530 0.8431 0.4441 N.2 1 FIXP 0.2410 19183 13 N2 7.2594 1.8754 0.3902 N.2 1 FIXP -0.0819 19184 14 O1 8.5277 1.3168 0.5190 O.3 1 FIXP -0.0191 19185 15 O2 9.4818 -0.6964 0.7284 O.3 1 FIXP -0.7760 19186 16 O3 5.2722 -1.7708 0.1081 O.2 1 FIXP -0.5700 19187 17 H1 4.5225 -0.2918 1.9951 H 1 FIXP 0.1500 19188 18 H2 2.1731 0.3854 2.1190 H 1 FIXP 0.1500 19189 19 H3 2.9068 3.5405 -0.7307 H 1 FIXP 0.1500 19190 20 H4 5.2607 2.8522 -0.8943 H 1 FIXP 0.1500 19191 21 H5 0.2863 1.5771 1.0204 H 1 FIXP 0.0000 19192 22 H6 0.8366 3.1696 1.5991 H 1 FIXP 0.0000 19193 23 H7 0.5866 2.8712 -0.1392 H 1 FIXP 0.0000 19194 24 H8 7.6988 -2.8065 1.7941 H 1 FIXP 0.0000 19195 25 H9 7.9762 -3.1123 0.0418 H 1 FIXP 0.0000 19196 26 H10 6.5448 -3.7641 0.8599 H 1 FIXP 0.0000 19197@<TRIPOS>BOND 19198 1 1 2 2 19199 2 1 6 1 19200 3 1 12 1 19201 4 2 3 1 19202 5 2 17 1 19203 6 3 4 2 19204 7 3 18 1 19205 8 4 5 1 19206 9 4 10 1 19207 10 5 6 2 19208 11 5 19 1 19209 12 6 20 1 19210 13 7 8 2 19211 14 7 9 1 19212 15 7 12 1 19213 16 8 14 1 19214 17 8 15 1 19215 18 9 11 1 19216 19 9 16 2 19217 20 10 21 1 19218 21 10 22 1 19219 22 10 23 1 19220 23 11 24 1 19221 24 11 25 1 19222 25 11 26 1 19223 26 12 13 2 19224 27 13 14 1 19225@<TRIPOS>SUBSTRUCTURE 19226 1 FIXP 1 19227@<TRIPOS>COMMENT 19228COMMENT 4-ACETYL-3-(P-TOLYL)SYDNONE 19229@<TRIPOS>MOLECULE 19230FIYBIY 19231 26 27 1 0 0 19232SMALL 19233USER_CHARGES 19234@<TRIPOS>ATOM 19235 1 S1 0.8736 2.9588 0.7491 S.1 1 FIYB 1.1433 19236 2 O1 1.0726 1.6584 0.1414 O.2 1 FIYB -0.6500 19237 3 O2 -0.7561 4.8572 -1.7033 O.2 1 FIYB -0.5700 19238 4 O3 1.1857 5.4699 -0.7407 O.3 1 FIYB -0.4300 19239 5 N1 -0.2174 3.9606 0.3549 N.2 1 FIYB -1.0195 19240 6 C1 0.7468 2.6933 2.5083 C.2 1 FIYB -0.0090 19241 7 C2 1.3313 1.5509 3.0644 C.2 1 FIYB -0.1500 19242 8 C3 1.2508 1.3370 4.4405 C.2 1 FIYB -0.1500 19243 9 C4 0.5843 2.2556 5.2525 C.2 1 FIYB -0.1500 19244 10 C5 -0.0103 3.3870 4.6917 C.2 1 FIYB -0.1500 19245 11 C6 0.0657 3.6088 3.3163 C.2 1 FIYB -0.1500 19246 12 C7 0.0130 4.7593 -0.7599 C.2 1 FIYB 1.1500 19247 13 C8 2.0522 5.3191 0.4038 C.3 1 FIYB 0.2800 19248 14 C9 2.4062 3.8531 0.5903 C.3 1 FIYB 0.1052 19249 15 C10 3.3019 6.1488 0.1415 C.3 1 FIYB 0.0000 19250 16 H1 1.8393 0.8207 2.4380 H 1 FIYB 0.1500 19251 17 H2 1.6983 0.4486 4.8799 H 1 FIYB 0.1500 19252 18 H3 0.5158 2.0821 6.3240 H 1 FIYB 0.1500 19253 19 H4 -0.5441 4.0902 5.3268 H 1 FIYB 0.1500 19254 20 H5 -0.4200 4.4839 2.8918 H 1 FIYB 0.1500 19255 21 H6 1.5431 5.7311 1.2846 H 1 FIYB 0.0000 19256 22 H7 3.0364 3.6755 1.4650 H 1 FIYB 0.0000 19257 23 H8 2.9060 3.4534 -0.2991 H 1 FIYB 0.0000 19258 24 H9 3.0353 7.1997 -0.0149 H 1 FIYB 0.0000 19259 25 H10 4.0028 6.0874 0.9795 H 1 FIYB 0.0000 19260 26 H11 3.8115 5.8159 -0.7695 H 1 FIYB 0.0000 19261@<TRIPOS>BOND 19262 1 1 14 1 19263 2 1 6 1 19264 3 1 5 2 19265 4 1 2 2 19266 5 3 12 2 19267 6 4 13 1 19268 7 4 12 1 19269 8 5 12 am 19270 9 6 11 1 19271 10 6 7 2 19272 11 7 16 1 19273 12 7 8 1 19274 13 8 17 1 19275 14 8 9 2 19276 15 9 18 1 19277 16 9 10 1 19278 17 10 19 1 19279 18 10 11 2 19280 19 11 20 1 19281 20 13 21 1 19282 21 13 15 1 19283 22 13 14 1 19284 23 14 23 1 19285 24 14 22 1 19286 25 15 26 1 19287 26 15 25 1 19288 27 15 24 1 19289@<TRIPOS>SUBSTRUCTURE 19290 1 FIYB 1 19291@<TRIPOS>COMMENT 19292COMMENT 6-METHYL-4-PHENYL-1,4,3-OXATHIAZIN-2(6H)-ONE 4-OXIDE 19293@<TRIPOS>MOLECULE 19294FIZGEA 19295 27 28 1 0 0 19296SMALL 19297USER_CHARGES 19298@<TRIPOS>ATOM 19299 1 S1 6.6764 3.1648 2.9826 S.2 1 FIZG 0.0230 19300 2 C1 7.3223 4.1506 1.6439 C.2 1 FIZG 0.1960 19301 3 C2 7.4907 5.4294 1.9996 C.2 1 FIZG 0.1400 19302 4 C3 7.0761 5.7031 3.3645 C.2 1 FIZG 0.1400 19303 5 C4 6.5993 4.6253 3.9992 C.2 1 FIZG 0.1960 19304 6 CL1 7.6386 3.3930 0.1607 CL 1 FIZG -0.1400 19305 7 CL2 8.1107 6.6418 0.9609 CL 1 FIZG -0.1400 19306 8 CL3 7.2023 7.2576 4.0725 CL 1 FIZG -0.1400 19307 9 CL4 6.0646 4.4738 5.6008 CL 1 FIZG -0.1400 19308 10 N1 5.2479 2.5412 2.6065 N.2 1 FIZG -0.2730 19309 11 S2 3.9393 3.6182 2.3635 S.1 1 FIZG 1.4470 19310 12 O1 3.3694 3.9729 3.6477 O.2 1 FIZG -0.6500 19311 13 O2 4.3233 4.6485 1.4170 O.2 1 FIZG -0.6500 19312 14 C5 2.7931 2.5380 1.5418 C.2 1 FIZG -0.0090 19313 15 C6 1.8236 1.8608 2.2854 C.2 1 FIZG -0.1500 19314 16 C7 0.9145 1.0283 1.6306 C.2 1 FIZG -0.1500 19315 17 C8 0.9710 0.8685 0.2390 C.2 1 FIZG -0.1435 19316 18 C9 1.9321 1.5763 -0.4960 C.2 1 FIZG -0.1500 19317 19 C10 2.8447 2.4108 0.1511 C.2 1 FIZG -0.1500 19318 20 C11 -0.0314 0.0003 -0.4644 C.3 1 FIZG 0.1435 19319 21 H1 1.7638 1.9763 3.3655 H 1 FIZG 0.1500 19320 22 H2 0.1569 0.5061 2.2120 H 1 FIZG 0.1500 19321 23 H3 1.9712 1.4833 -1.5797 H 1 FIZG 0.1500 19322 24 H4 3.5818 2.9562 -0.4343 H 1 FIZG 0.1500 19323 25 H5 0.3975 -0.4327 -1.3742 H 1 FIZG 0.0000 19324 26 H6 -0.9129 0.5901 -0.7340 H 1 FIZG 0.0000 19325 27 H7 -0.3437 -0.8321 0.1750 H 1 FIZG 0.0000 19326@<TRIPOS>BOND 19327 1 1 10 2 19328 2 1 5 1 19329 3 1 2 1 19330 4 2 6 1 19331 5 2 3 2 19332 6 3 7 1 19333 7 3 4 1 19334 8 4 8 1 19335 9 4 5 2 19336 10 5 9 1 19337 11 10 11 1 19338 12 11 14 1 19339 13 11 13 2 19340 14 11 12 2 19341 15 14 19 1 19342 16 14 15 2 19343 17 15 21 1 19344 18 15 16 1 19345 19 16 22 1 19346 20 16 17 2 19347 21 17 20 1 19348 22 17 18 1 19349 23 18 23 1 19350 24 18 19 2 19351 25 19 24 1 19352 26 20 27 1 19353 27 20 26 1 19354 28 20 25 1 19355@<TRIPOS>SUBSTRUCTURE 19356 1 FIZG 1 19357@<TRIPOS>COMMENT 19358COMMENT TETRACHLOROTHIOPHENE-N-P-TOSYLIMIDE 19359@<TRIPOS>MOLECULE 19360FIZGOK 19361 21 21 1 0 0 19362SMALL 19363USER_CHARGES 19364@<TRIPOS>ATOM 19365 1 S1 1.7957 1.3128 7.9486 S.1 1 FIZG 1.2735 19366 2 C1 1.4860 0.8966 6.2778 C.2 1 FIZG 0.1230 19367 3 C2 0.2127 1.1307 5.9565 C.2 1 FIZG 0.1400 19368 4 C3 -0.5629 1.6810 7.0492 C.2 1 FIZG 0.1400 19369 5 C4 0.1447 1.8482 8.1676 C.2 1 FIZG 0.1230 19370 6 CL1 2.7726 0.2964 5.3600 CL 1 FIZG -0.1400 19371 7 CL2 -0.4489 0.8414 4.4044 CL 1 FIZG -0.1400 19372 8 CL3 -2.2166 2.0955 6.8949 CL 1 FIZG -0.1400 19373 9 CL4 -0.2919 2.4706 9.6776 CL 1 FIZG -0.1400 19374 10 N1 2.8683 2.4065 8.1591 N.2 1 FIZG -1.0195 19375 11 C5 2.8022 3.6208 7.5007 C.2 1 FIZG 1.1500 19376 12 O1 1.9115 3.9210 6.7174 O.2 1 FIZG -0.5700 19377 13 O2 3.8375 4.4328 7.8267 O.3 1 FIZG -0.4300 19378 14 C6 3.8245 5.7059 7.1764 C.3 1 FIZG 0.2800 19379 15 C7 5.0365 6.4891 7.6422 C.3 1 FIZG 0.0000 19380 16 O3 1.8915 0.0432 8.6558 O.2 1 FIZG -0.6500 19381 17 H1 3.8696 5.5681 6.0902 H 1 FIZG 0.0000 19382 18 H2 2.9103 6.2487 7.4418 H 1 FIZG 0.0000 19383 19 H3 5.0696 7.4746 7.1694 H 1 FIZG 0.0000 19384 20 H4 5.9591 5.9504 7.4022 H 1 FIZG 0.0000 19385 21 H5 5.0171 6.6187 8.7294 H 1 FIZG 0.0000 19386@<TRIPOS>BOND 19387 1 1 2 1 19388 2 1 5 1 19389 3 1 10 2 19390 4 1 16 2 19391 5 2 3 2 19392 6 2 6 1 19393 7 3 4 1 19394 8 3 7 1 19395 9 4 5 2 19396 10 4 8 1 19397 11 5 9 1 19398 12 10 11 am 19399 13 11 12 2 19400 14 11 13 1 19401 15 13 14 1 19402 16 14 15 1 19403 17 14 17 1 19404 18 14 18 1 19405 19 15 19 1 19406 20 15 20 1 19407 21 15 21 1 19408@<TRIPOS>SUBSTRUCTURE 19409 1 FIZG 1 19410@<TRIPOS>COMMENT 19411COMMENT TETRACHLOROTHIOPHENE-N-ETHOXYCARBONYLIMIDE-S-OXIDE 19412@<TRIPOS>MOLECULE 19413FIZJED 19414 16 16 1 0 0 19415SMALL 19416USER_CHARGES 19417@<TRIPOS>ATOM 19418 1 N1 -0.3770 -1.2805 0.2870 N.2 1 FIZJ -0.3100 19419 2 N2 0.8471 -0.8307 0.6782 N.2 1 FIZJ -0.3100 19420 3 C1 -1.1896 -0.4364 -0.3804 C.2 1 FIZJ 0.7025 19421 4 O1 -2.4403 -0.8366 -0.8013 O.3 1 FIZJ -0.3625 19422 5 C2 -2.7343 -2.1833 -0.4533 C.3 1 FIZJ 0.2800 19423 6 H1 -2.0368 -2.8794 -0.9322 H 1 FIZJ 0.0000 19424 7 H2 -2.7425 -2.3207 0.6337 H 1 FIZJ 0.0000 19425 8 H3 -3.7382 -2.4124 -0.8240 H 1 FIZJ 0.0000 19426 9 C1D 1.1896 0.4364 0.3804 C.2 1 FIZJ 0.7025 19427 10 N2D -0.8471 0.8307 -0.6782 N.2 1 FIZJ -0.3100 19428 11 N1D 0.3770 1.2805 -0.2870 N.2 1 FIZJ -0.3100 19429 12 O1D 2.4403 0.8366 0.8013 O.3 1 FIZJ -0.3625 19430 13 C2D 2.7343 2.1833 0.4533 C.3 1 FIZJ 0.2800 19431 14 H1D 2.0368 2.8794 0.9322 H 1 FIZJ 0.0000 19432 15 H2D 2.7425 2.3207 -0.6337 H 1 FIZJ 0.0000 19433 16 H3D 3.7382 2.4124 0.8240 H 1 FIZJ 0.0000 19434@<TRIPOS>BOND 19435 1 1 3 2 19436 2 1 2 1 19437 3 2 9 2 19438 4 3 10 am 19439 5 3 4 1 19440 6 4 5 1 19441 7 5 8 1 19442 8 5 7 1 19443 9 5 6 1 19444 10 9 12 1 19445 11 9 11 am 19446 12 10 11 2 19447 13 12 13 1 19448 14 13 16 1 19449 15 13 15 1 19450 16 13 14 1 19451@<TRIPOS>SUBSTRUCTURE 19452 1 FIZJ 1 19453@<TRIPOS>COMMENT 19454COMMENT 3,6-DIMETHOXY-1,2,4,5-TETRAZINE 19455@<TRIPOS>MOLECULE 19456FOBJUB01 19457 14 14 1 0 0 19458SMALL 19459USER_CHARGES 19460@<TRIPOS>ATOM 19461 1 O1 3.9696 6.2231 4.4243 O.2 1 UNCH -0.9000 19462 2 O2 4.7595 4.2100 5.1458 O.3 1 UNCH -0.9000 19463 3 N1 4.5917 7.6307 6.3867 N.3 1 UNCH -0.7460 19464 4 C1 4.5409 5.4448 5.2618 C.2 1 UNCH 0.9470 19465 5 C2 4.9577 6.1902 6.4845 C.3 1 UNCH 0.2490 19466 6 C3 4.8973 5.5557 7.8468 C.3 1 UNCH -0.2000 19467 7 C4 6.2292 5.8511 7.2127 C.3 1 UNCH -0.2000 19468 8 H1 5.4047 8.2412 6.3376 H 1 UNCH 0.4500 19469 9 H2 4.1344 7.6472 5.4338 H 1 UNCH 0.4500 19470 10 H3 3.8814 7.9034 7.0628 H 1 UNCH 0.4500 19471 11 H4 4.6002 6.1452 8.7037 H 1 UNCH 0.1000 19472 12 H5 4.5920 4.5138 7.9023 H 1 UNCH 0.1000 19473 13 H6 6.8324 6.6402 7.6411 H 1 UNCH 0.1000 19474 14 H7 6.8061 5.0048 6.8482 H 1 UNCH 0.1000 19475@<TRIPOS>BOND 19476 1 1 4 2 19477 2 2 4 1 19478 3 3 5 1 19479 4 3 8 1 19480 5 3 9 1 19481 6 3 10 1 19482 7 4 5 1 19483 8 5 6 1 19484 9 5 7 1 19485 10 6 7 1 19486 11 6 11 1 19487 12 6 12 1 19488 13 7 13 1 19489 14 7 14 1 19490@<TRIPOS>SUBSTRUCTURE 19491 1 UNCH 1 19492@<TRIPOS>COMMENT 19493COMMENT 1-AMINOCYCLOPROPANECARBOXYLIC ACID HEMIHYDRATE 19494@<TRIPOS>MOLECULE 19495FODTUN 19496 27 28 1 0 0 19497SMALL 19498USER_CHARGES 19499@<TRIPOS>ATOM 19500 1 C1 1.1444 4.4102 8.8417 C.3 1 UNCH 0.0610 19501 2 C2 2.0718 4.6517 7.6772 C.2 1 UNCH 0.5690 19502 3 O1 2.6808 3.7203 7.1557 O.2 1 UNCH -0.5700 19503 4 N1 2.1608 5.9542 7.2421 N.3 1 UNCH -0.5851 19504 5 C3 2.9615 6.4663 6.0685 C.3 1 UNCH 0.2780 19505 6 C4 1.8598 6.8515 5.0073 C.3 1 UNCH 0.0000 19506 7 C5 2.9777 8.0429 6.3096 C.3 1 UNCH 0.0000 19507 8 C6 1.4432 7.8121 6.1809 C.3 1 UNCH 0.0000 19508 9 C7 1.0668 6.9234 7.3709 C.3 1 UNCH 0.3001 19509 10 C8 4.3139 5.8372 5.6091 C.2 1 UNCH 0.5770 19510 11 O2 5.3725 6.4715 5.5414 O.2 1 UNCH -0.5700 19511 12 N2 4.2533 4.5096 5.2312 N.3 1 UNCH -0.7301 19512 13 C9 5.4578 3.7796 4.9318 C.3 1 UNCH 0.3001 19513 14 H1 1.4626 3.5081 9.3729 H 1 UNCH 0.0000 19514 15 H2 0.1241 4.2701 8.4760 H 1 UNCH 0.0000 19515 16 H3 1.1779 5.2426 9.5496 H 1 UNCH 0.0000 19516 17 H4 1.1384 6.0702 4.7489 H 1 UNCH 0.0000 19517 18 H5 2.2123 7.3291 4.0860 H 1 UNCH 0.0000 19518 19 H6 3.4444 8.6544 5.5285 H 1 UNCH 0.0000 19519 20 H7 3.3373 8.3829 7.2859 H 1 UNCH 0.0000 19520 21 H8 0.8110 8.6684 5.9490 H 1 UNCH 0.0000 19521 22 H9 0.0944 6.4397 7.2445 H 1 UNCH 0.0000 19522 23 H10 1.1358 7.4394 8.3323 H 1 UNCH 0.0000 19523 24 H11 3.4989 3.9810 5.6725 H 1 UNCH 0.3700 19524 25 H12 5.1813 2.8112 4.5089 H 1 UNCH 0.0000 19525 26 H13 6.0235 3.6342 5.8561 H 1 UNCH 0.0000 19526 27 H14 6.0669 4.3390 4.2166 H 1 UNCH 0.0000 19527@<TRIPOS>BOND 19528 1 1 2 1 19529 2 1 14 1 19530 3 1 15 1 19531 4 1 16 1 19532 5 2 3 2 19533 6 2 4 am 19534 7 4 5 1 19535 8 4 9 1 19536 9 5 6 1 19537 10 5 7 1 19538 11 5 10 1 19539 12 6 8 1 19540 13 6 17 1 19541 14 6 18 1 19542 15 7 8 1 19543 16 7 19 1 19544 17 7 20 1 19545 18 8 9 1 19546 19 8 21 1 19547 20 9 22 1 19548 21 9 23 1 19549 22 10 11 2 19550 23 10 12 am 19551 24 12 13 1 19552 25 12 24 1 19553 26 13 25 1 19554 27 13 26 1 19555 28 13 27 1 19556@<TRIPOS>SUBSTRUCTURE 19557 1 UNCH 1 19558@<TRIPOS>COMMENT 19559COMMENT N-ACETYL-2,4-METHANOPROLINE-N'-METHYLAMIDE PEPSEQ A=1 PRO* 19560@<TRIPOS>MOLECULE 19561FOGBIM 19562 27 28 1 0 0 19563SMALL 19564USER_CHARGES 19565@<TRIPOS>ATOM 19566 1 SI1 7.6466 1.6567 -1.6392 SI 1 FOGB 0.5389 19567 2 O1 8.9802 0.9814 -2.4318 O.3 1 FOGB -0.4474 19568 3 N1 8.9440 -0.4473 -0.6875 N.2 1 FOGB -0.0922 19569 4 C1 7.9608 3.3707 -1.0269 C.3 1 FOGB -0.0805 19570 5 C2 6.0760 1.4897 -2.5968 C.3 1 FOGB -0.0805 19571 6 C3 7.7603 0.3764 -0.2427 C.3 1 FOGB 0.2656 19572 7 C4 9.3583 -1.6184 0.1274 C.3 1 FOGB 0.3461 19573 8 C5 10.7698 -2.0587 -0.2379 C.3 1 FOGB 0.0000 19574 9 C6 10.9403 -2.1344 -1.7513 C.3 1 FOGB 0.0000 19575 10 C7 10.6978 -0.7628 -2.3693 C.3 1 FOGB 0.0610 19576 11 C8 9.5019 -0.0925 -1.7969 C.2 1 FOGB 0.4890 19577 12 H11 8.0478 4.0770 -1.8582 H 1 FOGB 0.0000 19578 13 H12 7.1475 3.7150 -0.3808 H 1 FOGB 0.0000 19579 14 H13 8.8889 3.4210 -0.4492 H 1 FOGB 0.0000 19580 15 H21 5.9188 0.4569 -2.9230 H 1 FOGB 0.0000 19581 16 H22 6.0891 2.1221 -3.4898 H 1 FOGB 0.0000 19582 17 H23 5.2118 1.7832 -1.9931 H 1 FOGB 0.0000 19583 18 H31 8.0025 0.8167 0.7277 H 1 FOGB 0.0000 19584 19 H32 6.8916 -0.2843 -0.1882 H 1 FOGB 0.0000 19585 20 H41 9.3029 -1.3346 1.1832 H 1 FOGB 0.0000 19586 21 H42 8.6307 -2.4130 -0.0680 H 1 FOGB 0.0000 19587 22 H51 10.9790 -3.0344 0.2146 H 1 FOGB 0.0000 19588 23 H52 11.5005 -1.3517 0.1760 H 1 FOGB 0.0000 19589 24 H61 10.2303 -2.8612 -2.1653 H 1 FOGB 0.0000 19590 25 H62 11.9470 -2.4844 -2.0041 H 1 FOGB 0.0000 19591 26 H71 10.5759 -0.8572 -3.4535 H 1 FOGB 0.0000 19592 27 H72 11.5616 -0.1126 -2.1862 H 1 FOGB 0.0000 19593@<TRIPOS>BOND 19594 1 1 6 1 19595 2 1 5 1 19596 3 1 4 1 19597 4 1 2 1 19598 5 2 11 1 19599 6 3 11 2 19600 7 3 7 1 19601 8 3 6 1 19602 9 4 14 1 19603 10 4 13 1 19604 11 4 12 1 19605 12 5 17 1 19606 13 5 16 1 19607 14 5 15 1 19608 15 6 19 1 19609 16 6 18 1 19610 17 7 21 1 19611 18 7 20 1 19612 19 7 8 1 19613 20 8 23 1 19614 21 8 22 1 19615 22 8 9 1 19616 23 9 25 1 19617 24 9 24 1 19618 25 9 10 1 19619 26 10 27 1 19620 27 10 26 1 19621 28 10 11 1 19622@<TRIPOS>SUBSTRUCTURE 19623 1 FOGB 1 19624@<TRIPOS>COMMENT 19625COMMENT (1-(DIMETHYLSILYL)METHYL)-2-PIPERIDONE IODIDE (AT -120 DEG. 19626@<TRIPOS>MOLECULE 19627FOGVIG01 19628 35 35 1 0 0 19629SMALL 19630USER_CHARGES 19631@<TRIPOS>ATOM 19632 1 N1 5.4088 1.4158 -1.6006 N.3 1 UNCH -0.8500 19633 2 N2 5.3358 0.2230 0.2586 N.3 1 UNCH -0.8500 19634 3 C1 5.1522 1.4594 -0.2697 C.2 1 UNCH 0.5500 19635 4 N3 4.8118 2.5686 0.2914 N.2 1 UNCH -0.5760 19636 5 C2 4.5433 2.5687 1.6227 C.2 1 UNCH 0.5041 19637 6 N4 4.4627 1.5370 2.4447 N.2 1 UNCH -0.5653 19638 7 C3 4.1376 1.9412 3.7333 C.2 1 UNCH 0.0462 19639 8 C4 3.9908 3.3063 3.8806 C.2 1 UNCH -0.1100 19640 9 S1 4.2375 4.0926 2.3829 S.3 1 UNCH -0.0800 19641 10 C5 4.0025 0.9154 4.8121 C.3 1 UNCH 0.4110 19642 11 S2 2.7100 -0.3314 4.4654 S.3 1 UNCH -0.4600 19643 12 C6 1.2137 0.7208 4.4801 C.3 1 UNCH 0.2300 19644 13 C7 0.4452 0.6235 5.7940 C.3 1 UNCH 0.0610 19645 14 C8 1.2030 1.2418 6.9638 C.2 1 UNCH 0.4390 19646 15 N5 1.3938 2.5150 6.8974 N.2 1 UNCH -0.6380 19647 16 S3 2.1935 3.3561 8.0035 S.1 1 UNCH 1.6260 19648 17 O1 2.8611 4.4543 7.3418 O.2 1 UNCH -0.6500 19649 18 O2 2.9445 2.4851 8.8839 O.2 1 UNCH -0.6500 19650 19 N6 1.0618 4.0979 8.9852 N.3 1 UNCH -0.9780 19651 20 N7 1.5992 0.3706 7.9456 N.3 1 UNCH -0.8500 19652 21 H1 5.4839 2.3535 -1.9817 H 1 UNCH 0.4000 19653 22 H2 6.2375 0.8709 -1.8070 H 1 UNCH 0.4000 19654 23 H3 5.0030 0.1910 1.2268 H 1 UNCH 0.4000 19655 24 H4 4.8749 -0.4962 -0.2854 H 1 UNCH 0.4000 19656 25 H5 3.7503 3.8684 4.7726 H 1 UNCH 0.1500 19657 26 H6 3.8081 1.3811 5.7821 H 1 UNCH 0.0000 19658 27 H7 4.9538 0.3800 4.9047 H 1 UNCH 0.0000 19659 28 H8 0.5685 0.3549 3.6740 H 1 UNCH 0.0000 19660 29 H9 1.4584 1.7584 4.2391 H 1 UNCH 0.0000 19661 30 H10 -0.5003 1.1715 5.6937 H 1 UNCH 0.0000 19662 31 H11 0.1829 -0.4172 6.0180 H 1 UNCH 0.0000 19663 32 H12 1.3830 4.0566 9.9515 H 1 UNCH 0.4200 19664 33 H13 0.9330 5.0562 8.6607 H 1 UNCH 0.4200 19665 34 H14 2.3122 0.7188 8.5916 H 1 UNCH 0.4000 19666 35 H15 1.7477 -0.5987 7.6801 H 1 UNCH 0.4000 19667@<TRIPOS>BOND 19668 1 1 3 am 19669 2 1 21 1 19670 3 1 22 1 19671 4 2 3 am 19672 5 2 23 1 19673 6 2 24 1 19674 7 3 4 2 19675 8 4 5 am 19676 9 5 6 2 19677 10 5 9 1 19678 11 6 7 1 19679 12 7 8 2 19680 13 7 10 1 19681 14 8 9 1 19682 15 8 25 1 19683 16 10 11 1 19684 17 10 26 1 19685 18 10 27 1 19686 19 11 12 1 19687 20 12 13 1 19688 21 12 28 1 19689 22 12 29 1 19690 23 13 14 1 19691 24 13 30 1 19692 25 13 31 1 19693 26 14 15 2 19694 27 14 20 am 19695 28 15 16 1 19696 29 16 17 2 19697 30 16 18 2 19698 31 16 19 1 19699 32 19 32 1 19700 33 19 33 1 19701 34 20 34 1 19702 35 20 35 1 19703@<TRIPOS>SUBSTRUCTURE 19704 1 UNCH 1 19705@<TRIPOS>COMMENT 19706COMMENT 3-((2-(DIAMINOMETHYLENEAMINO)-1,3-THIAZOL-4-YL)METHYLTHIO)- 19707@<TRIPOS>MOLECULE 19708FOHXEF 19709 26 27 1 0 0 19710SMALL 19711USER_CHARGES 19712@<TRIPOS>ATOM 19713 1 S1 0.1665 4.8608 4.2586 S.2 1 FOHP -0.3800 19714 2 S2 5.1410 3.8307 5.5829 S.3 1 FOHP -0.3710 19715 3 N8 2.1531 0.4921 3.2606 N.3 1 FOHP -0.8191 19716 4 C81 2.4608 1.6904 3.8345 C.2 1 FOHP 0.5600 19717 5 N1 3.5745 2.0271 4.3621 N.2 1 FOHP -0.6610 19718 6 C2 3.6303 3.2931 4.8686 C.2 1 FOHP 0.8020 19719 7 N3 2.6603 4.1417 4.8562 N.2 1 FOHP -0.6610 19720 8 C4 1.4628 3.7824 4.3046 C.2 1 FOHP 0.6510 19721 9 N5 1.3752 2.5147 3.8060 N.3 1 FOHP -0.4201 19722 10 C6 0.2558 1.8375 3.1645 C.3 1 FOHP 0.3001 19723 11 C7 0.7171 0.3754 3.0745 C.3 1 FOHP 0.3691 19724 12 C9 5.6735 2.3144 6.4260 C.3 1 FOHP 0.2300 19725 13 C10 4.7814 1.9881 7.6222 C.3 1 FOHP 0.0000 19726 14 C11 5.2708 0.7413 8.3447 C.3 1 FOHP 0.0000 19727 15 H8 2.6986 -0.3120 3.5461 H 1 FOHP 0.4000 19728 16 H61 -0.6665 1.9488 3.7419 H 1 FOHP 0.0000 19729 17 H62 0.1151 2.2750 2.1699 H 1 FOHP 0.0000 19730 18 H71 0.4596 -0.0835 2.1163 H 1 FOHP 0.0000 19731 19 H72 0.2852 -0.2173 3.8878 H 1 FOHP 0.0000 19732 20 H91 6.6995 2.4820 6.7718 H 1 FOHP 0.0000 19733 21 H92 5.7120 1.4789 5.7196 H 1 FOHP 0.0000 19734 22 H101 4.7744 2.8253 8.3307 H 1 FOHP 0.0000 19735 23 H102 3.7464 1.8207 7.3029 H 1 FOHP 0.0000 19736 24 H111 4.6245 0.5209 9.2001 H 1 FOHP 0.0000 19737 25 H112 6.2913 0.8780 8.7165 H 1 FOHP 0.0000 19738 26 H113 5.2604 -0.1272 7.6783 H 1 FOHP 0.0000 19739@<TRIPOS>BOND 19740 1 1 8 2 19741 2 2 6 1 19742 3 2 12 1 19743 4 3 4 am 19744 5 3 11 1 19745 6 3 15 1 19746 7 4 5 2 19747 8 4 9 am 19748 9 5 6 am 19749 10 6 7 2 19750 11 7 8 1 19751 12 8 9 1 19752 13 9 10 1 19753 14 10 11 1 19754 15 10 16 1 19755 16 10 17 1 19756 17 11 18 1 19757 18 11 19 1 19758 19 12 13 1 19759 20 12 20 1 19760 21 12 21 1 19761 22 13 14 1 19762 23 13 22 1 19763 24 13 23 1 19764 25 14 24 1 19765 26 14 25 1 19766 27 14 26 1 19767@<TRIPOS>SUBSTRUCTURE 19768 1 FOHP 1 19769@<TRIPOS>COMMENT 19770COMMENT 2-N-PROPYLTHIO-7,8-DIHYDROIMIDAZO(1,2-A)-1,3,5-TRIAZINE-4(6 19771@<TRIPOS>MOLECULE 19772FOHYAC 19773 18 18 1 0 0 19774SMALL 19775USER_CHARGES 19776@<TRIPOS>ATOM 19777 1 S1 5.9746 1.5246 0.6052 S.1 1 UNCH 1.4950 19778 2 CL1 7.8132 1.4834 1.4954 CL 1 UNCH -0.1860 19779 3 O1 5.0085 1.4262 1.6794 O.2 1 UNCH -0.6500 19780 4 O2 6.0047 2.6363 -0.3223 O.2 1 UNCH -0.6500 19781 5 C1 5.9883 0.0075 -0.3051 C.2 1 UNCH -0.0090 19782 6 C2 5.5008 -1.1594 0.2892 C.2 1 UNCH -0.1500 19783 7 C3 5.4972 -2.3506 -0.4382 C.2 1 UNCH -0.1500 19784 8 C4 5.9591 -2.3771 -1.7613 C.2 1 UNCH -0.1435 19785 9 C5 6.4455 -1.1987 -2.3437 C.2 1 UNCH -0.1500 19786 10 C6 6.4525 -0.0033 -1.6230 C.2 1 UNCH -0.1500 19787 11 C7 5.9826 -3.6668 -2.5293 C.3 1 UNCH 0.1435 19788 12 H2 5.1250 -1.1541 1.3105 H 1 UNCH 0.1500 19789 13 H3 5.1261 -3.2601 0.0310 H 1 UNCH 0.1500 19790 14 H5 6.8172 -1.2059 -3.3668 H 1 UNCH 0.1500 19791 15 H6 6.8203 0.9052 -2.0959 H 1 UNCH 0.1500 19792 16 H7 5.1658 -4.3243 -2.2136 H 1 UNCH 0.0000 19793 17 H8 5.8566 -3.4851 -3.6018 H 1 UNCH 0.0000 19794 18 H9 6.9346 -4.1813 -2.3665 H 1 UNCH 0.0000 19795@<TRIPOS>BOND 19796 1 1 2 1 19797 2 1 3 2 19798 3 1 4 2 19799 4 1 5 1 19800 5 5 6 2 19801 6 5 10 1 19802 7 6 7 1 19803 8 6 12 1 19804 9 7 8 2 19805 10 7 13 1 19806 11 8 9 1 19807 12 8 11 1 19808 13 9 10 2 19809 14 9 14 1 19810 15 10 15 1 19811 16 11 16 1 19812 17 11 17 1 19813 18 11 18 1 19814@<TRIPOS>SUBSTRUCTURE 19815 1 UNCH 1 19816@<TRIPOS>COMMENT 19817COMMENT 4-METHYL-BENZENESULFONYL CHLORIDE 19818@<TRIPOS>MOLECULE 19819FOJBEL 19820 27 27 1 0 0 19821SMALL 19822USER_CHARGES 19823@<TRIPOS>ATOM 19824 1 S3 0.8225 3.0387 15.7481 S.2 1 FOJB 0.1130 19825 2 O1 1.0741 1.5282 17.9770 O.3 1 FOJB -0.5600 19826 3 O11 -0.6736 2.9481 15.8262 O.2 1 FOJB -0.5000 19827 4 C2 1.5333 2.7541 17.4062 C.3 1 FOJB 0.4735 19828 5 C4 1.4515 1.4761 15.0293 C.3 1 FOJB 0.1935 19829 6 C5 1.0001 0.2877 15.8821 C.3 1 FOJB 0.0000 19830 7 C6 1.5506 0.3741 17.2986 C.3 1 FOJB 0.2800 19831 8 C7 0.9672 1.3156 13.5783 C.3 1 FOJB 0.0000 19832 9 C8 1.6031 2.3233 12.6140 C.3 1 FOJB 0.0000 19833 10 C9 1.1578 2.0745 11.1807 C.3 1 FOJB 0.0000 19834 11 C10 1.1271 3.8862 18.3368 C.3 1 FOJB 0.0000 19835 12 H101 1.6221 2.8025 10.5081 H 1 FOJB 0.0000 19836 13 H102 0.0713 2.1687 11.0860 H 1 FOJB 0.0000 19837 14 H103 1.4469 1.0725 10.8478 H 1 FOJB 0.0000 19838 15 H81 -0.1260 1.3989 13.5274 H 1 FOJB 0.0000 19839 16 H82 1.2204 0.3054 13.2309 H 1 FOJB 0.0000 19840 17 H61 1.3439 -0.6491 15.4279 H 1 FOJB 0.0000 19841 18 H62 -0.0960 0.2495 15.9212 H 1 FOJB 0.0000 19842 19 H31 2.6256 2.7387 17.3150 H 1 FOJB 0.0000 19843 20 H71 2.5464 1.5389 15.0384 H 1 FOJB 0.0000 19844 21 H91 1.3323 3.3475 12.8913 H 1 FOJB 0.0000 19845 22 H92 2.6955 2.2495 12.6672 H 1 FOJB 0.0000 19846 23 H51 2.6470 0.3657 17.3047 H 1 FOJB 0.0000 19847 24 H52 1.2177 -0.4991 17.8694 H 1 FOJB 0.0000 19848 25 H111 1.4557 4.8592 17.9574 H 1 FOJB 0.0000 19849 26 H112 1.5634 3.7358 19.3303 H 1 FOJB 0.0000 19850 27 H113 0.0402 3.9183 18.4746 H 1 FOJB 0.0000 19851@<TRIPOS>BOND 19852 1 1 3 2 19853 2 1 4 1 19854 3 1 5 1 19855 4 2 4 1 19856 5 2 7 1 19857 6 4 11 1 19858 7 4 19 1 19859 8 5 6 1 19860 9 5 8 1 19861 10 5 20 1 19862 11 6 7 1 19863 12 6 17 1 19864 13 6 18 1 19865 14 7 23 1 19866 15 7 24 1 19867 16 8 9 1 19868 17 8 15 1 19869 18 8 16 1 19870 19 9 10 1 19871 20 9 21 1 19872 21 9 22 1 19873 22 10 12 1 19874 23 10 13 1 19875 24 10 14 1 19876 25 11 25 1 19877 26 11 26 1 19878 27 11 27 1 19879@<TRIPOS>SUBSTRUCTURE 19880 1 FOJB 1 19881@<TRIPOS>COMMENT 19882COMMENT (2S-C-,3R-S-,4R-C-)-2-METHYL-4-PROPYL-1,3-OXATHIANE-3-OXIDE 19883@<TRIPOS>MOLECULE 19884FOJPAV 19885 26 28 1 0 0 19886SMALL 19887USER_CHARGES 19888@<TRIPOS>ATOM 19889 1 S1 1.7261 0.2653 5.2889 S.3 1 FOJL -0.3310 19890 2 C2 3.5434 0.2686 5.0922 C.3 1 FOJL 0.2910 19891 3 C3 3.8354 0.7449 3.6783 C.2 1 FOJL 0.5690 19892 4 O3 4.9738 0.8566 3.2422 O.2 1 FOJL -0.5700 19893 5 N4 2.6521 1.0166 3.0079 N.3 1 FOJL -0.2290 19894 6 C5 2.5069 1.4575 1.7032 C.2 1 FOJL 0.7710 19895 7 O5 3.3475 1.7139 0.8607 O.2 1 FOJL -0.5700 19896 8 S6 0.7571 1.6143 1.3894 S.3 1 FOJL -0.2420 19897 9 C7 0.3698 1.0846 3.0073 C.2 1 FOJL 0.0726 19898 10 C71 1.4854 0.8220 3.6950 C.2 1 FOJL 0.2100 19899 11 C8 -1.0289 0.9880 3.4222 C.2 1 FOJL 0.0284 19900 12 C9 -1.9263 0.1598 2.7344 C.2 1 FOJL -0.1500 19901 13 C10 -3.2624 0.0672 3.1357 C.2 1 FOJL -0.1500 19902 14 C11 -3.7242 0.7931 4.2382 C.2 1 FOJL -0.1435 19903 15 C12 -2.8359 1.6332 4.9172 C.2 1 FOJL -0.1500 19904 16 C13 -1.4998 1.7263 4.5160 C.2 1 FOJL -0.1500 19905 17 C14 -5.1655 0.7199 4.6474 C.3 1 FOJL 0.1435 19906 18 H21 3.9328 -0.7435 5.2268 H 1 FOJL 0.0000 19907 19 H11 3.9928 0.9570 5.8120 H 1 FOJL 0.0000 19908 20 H9 -1.5971 -0.4245 1.8775 H 1 FOJL 0.1500 19909 21 H10 -3.9401 -0.5774 2.5799 H 1 FOJL 0.1500 19910 22 H12 -3.1782 2.2232 5.7649 H 1 FOJL 0.1500 19911 23 H13 -0.8358 2.3901 5.0656 H 1 FOJL 0.1500 19912 24 H141 -5.2741 0.8800 5.7253 H 1 FOJL 0.0000 19913 25 H142 -5.5859 -0.2659 4.4221 H 1 FOJL 0.0000 19914 26 H143 -5.7444 1.4816 4.1162 H 1 FOJL 0.0000 19915@<TRIPOS>BOND 19916 1 1 2 1 19917 2 1 10 1 19918 3 2 3 1 19919 4 2 18 1 19920 5 2 19 1 19921 6 3 4 2 19922 7 3 5 am 19923 8 5 6 am 19924 9 5 10 1 19925 10 6 7 2 19926 11 6 8 1 19927 12 8 9 1 19928 13 9 10 2 19929 14 9 11 1 19930 15 11 12 2 19931 16 11 16 1 19932 17 12 13 1 19933 18 12 20 1 19934 19 13 14 2 19935 20 13 21 1 19936 21 14 15 1 19937 22 14 17 1 19938 23 15 16 2 19939 24 15 22 1 19940 25 16 23 1 19941 26 17 24 1 19942 27 17 25 1 19943 28 17 26 1 19944@<TRIPOS>SUBSTRUCTURE 19945 1 FOJL 1 19946@<TRIPOS>COMMENT 19947COMMENT 7-P-TOLYL-2,3-DIHYDRO-5H-THIAZOLO(4,3-B)THIAZOLE-3,5-DIONE 19948@<TRIPOS>MOLECULE 19949FONCOA 19950 30 31 1 0 0 19951SMALL 19952USER_CHARGES 19953@<TRIPOS>ATOM 19954 1 C1 7.0073 1.5120 3.1780 C.3 1 FONC 0.0000 19955 2 C2 8.0328 3.7764 2.5871 C.3 1 FONC 0.0000 19956 3 C3 7.5252 5.9348 3.8164 C.2 1 FONC 0.5690 19957 4 C4 7.8031 4.4194 3.9635 C.3 1 FONC 0.3611 19958 5 O1 9.7217 4.3185 6.9671 O.2 1 FONC -0.5700 19959 6 C5 8.9953 4.8099 6.1027 C.2 1 FONC 0.5770 19960 7 N1 7.4692 6.5770 5.0382 N.3 1 FONC -0.5100 19961 8 C6 8.2137 2.2440 2.5894 C.3 1 FONC 0.0000 19962 9 C7 8.1088 6.0884 6.2715 C.3 1 FONC 0.2780 19963 10 O2 7.2646 6.4940 2.7559 O.2 1 FONC -0.5700 19964 11 N2 8.9474 4.2151 4.8558 N.3 1 FONC -0.7301 19965 12 C8 8.8074 7.4590 6.3233 C.3 1 FONC 0.0000 19966 13 C9 7.7905 7.9719 5.2950 C.3 1 FONC 0.2250 19967 14 C10 8.4678 1.7542 1.1605 C.3 1 FONC 0.0000 19968 15 H1 6.0823 1.7928 2.6632 H 1 FONC 0.0000 19969 16 H2 6.8878 1.7335 4.2428 H 1 FONC 0.0000 19970 17 H3 7.1285 0.4271 3.0865 H 1 FONC 0.0000 19971 18 H4 9.0968 1.9834 3.1843 H 1 FONC 0.0000 19972 19 H5 9.4185 3.3187 4.8499 H 1 FONC 0.3700 19973 20 H6 7.1880 4.0274 1.9313 H 1 FONC 0.0000 19974 21 H7 8.9197 4.2336 2.1269 H 1 FONC 0.0000 19975 22 H8 7.3548 5.9550 7.0580 H 1 FONC 0.0000 19976 23 H9 8.7788 7.9609 7.2948 H 1 FONC 0.0000 19977 24 H10 9.8415 7.4548 5.9594 H 1 FONC 0.0000 19978 25 H11 8.2194 8.5120 4.4476 H 1 FONC 0.0000 19979 26 H12 6.9407 8.5225 5.7079 H 1 FONC 0.0000 19980 27 H13 7.6142 1.9685 0.5084 H 1 FONC 0.0000 19981 28 H14 8.6426 0.6731 1.1450 H 1 FONC 0.0000 19982 29 H15 9.3518 2.2400 0.7340 H 1 FONC 0.0000 19983 30 H16 6.9207 3.9880 4.4505 H 1 FONC 0.0000 19984@<TRIPOS>BOND 19985 1 1 17 1 19986 2 1 16 1 19987 3 1 15 1 19988 4 1 8 1 19989 5 2 21 1 19990 6 2 20 1 19991 7 2 8 1 19992 8 2 4 1 19993 9 3 10 2 19994 10 3 7 am 19995 11 3 4 1 19996 12 4 30 1 19997 13 4 11 1 19998 14 5 6 2 19999 15 6 11 am 20000 16 6 9 1 20001 17 7 13 1 20002 18 7 9 1 20003 19 8 18 1 20004 20 8 14 1 20005 21 9 22 1 20006 22 9 12 1 20007 23 11 19 1 20008 24 12 24 1 20009 25 12 23 1 20010 26 12 13 1 20011 27 13 26 1 20012 28 13 25 1 20013 29 14 29 1 20014 30 14 28 1 20015 31 14 27 1 20016@<TRIPOS>SUBSTRUCTURE 20017 1 FONC 1 20018@<TRIPOS>COMMENT 20019COMMENT (3R,6R)-3-ISOBUTYL-1,4-DIAZABICYCLO(4.2.0)OCTANE-2,5-DIONE 20020@<TRIPOS>MOLECULE 20021FORGOI 20022 18 18 1 0 0 20023SMALL 20024USER_CHARGES 20025@<TRIPOS>ATOM 20026 1 I1 1.8692 1.0981 2.3029 I 1 FORG -0.0810 20027 2 O1 1.2799 2.3035 9.2597 O.2 1 FORG -0.5700 20028 3 O2 2.1430 4.2972 8.5187 O.3 1 FORG -0.4300 20029 4 C1 1.7466 2.6166 6.9366 C.2 1 FORG 0.0862 20030 5 C2 1.3104 1.3267 6.6014 C.2 1 FORG -0.1500 20031 6 C3 1.3450 0.8903 5.2737 C.2 1 FORG -0.1500 20032 7 C4 1.8166 1.7443 4.2773 C.2 1 FORG 0.0810 20033 8 C5 2.2534 3.0299 4.5977 C.2 1 FORG -0.1500 20034 9 C6 2.2187 3.4664 5.9262 C.2 1 FORG -0.1500 20035 10 C7 1.6875 3.0287 8.3661 C.2 1 FORG 0.6338 20036 11 C8 2.1165 4.7638 9.8685 C.3 1 FORG 0.2800 20037 12 H2 0.9410 0.6548 7.3746 H 1 FORG 0.1500 20038 13 H3 1.0020 -0.1138 5.0362 H 1 FORG 0.1500 20039 14 H5 2.6228 3.7031 3.8277 H 1 FORG 0.1500 20040 15 H6 2.5632 4.4717 6.1569 H 1 FORG 0.1500 20041 16 H81 1.0908 4.7744 10.2504 H 1 FORG 0.0000 20042 17 H82 2.7604 4.1447 10.5009 H 1 FORG 0.0000 20043 18 H83 2.5008 5.7875 9.8803 H 1 FORG 0.0000 20044@<TRIPOS>BOND 20045 1 1 7 1 20046 2 2 10 2 20047 3 3 10 1 20048 4 3 11 1 20049 5 4 5 2 20050 6 4 9 1 20051 7 4 10 1 20052 8 5 6 1 20053 9 5 12 1 20054 10 6 7 2 20055 11 6 13 1 20056 12 7 8 1 20057 13 8 9 2 20058 14 8 14 1 20059 15 9 15 1 20060 16 11 16 1 20061 17 11 17 1 20062 18 11 18 1 20063@<TRIPOS>SUBSTRUCTURE 20064 1 FORG 1 20065@<TRIPOS>COMMENT 20066COMMENT METHYL 4-IODOBENZOATE 20067@<TRIPOS>MOLECULE 20068FORHEZ 20069 16 15 1 0 0 20070SMALL 20071USER_CHARGES 20072@<TRIPOS>ATOM 20073 1 C1 9.8508 -1.0915 -0.4908 C.3 1 UNCH 0.1382 20074 2 C2 10.0735 0.2241 -1.2043 C.2 1 UNCH -0.0372 20075 3 C3 11.2459 0.5062 -1.8149 C.2 1 UNCH 0.0662 20076 4 C4 12.4661 -0.3344 -1.9959 C.3 1 UNCH 0.1382 20077 5 C5 7.6467 0.5419 -2.0696 C.1 1 UNCH 0.5931 20078 6 N1 6.9089 -0.0629 -2.7287 N.1 1 UNCH -0.5571 20079 7 N2 11.4086 1.8003 -2.4452 N.2 1 UNCH 0.8356 20080 8 O1 12.1670 2.5983 -1.8825 O.3 1 UNCH -0.5200 20081 9 O2 10.8132 1.9856 -3.5133 O.2 1 UNCH -0.5200 20082 10 S1 8.7411 1.3733 -1.0797 S.3 1 UNCH -0.1370 20083 11 H11 9.3042 -0.9448 0.4480 H 1 UNCH 0.0000 20084 12 H12 10.7872 -1.5863 -0.2177 H 1 UNCH 0.0000 20085 13 H13 9.2748 -1.7767 -1.1214 H 1 UNCH 0.0000 20086 14 H41 12.2870 -1.3871 -1.7613 H 1 UNCH 0.0000 20087 15 H42 13.2784 0.0189 -1.3519 H 1 UNCH 0.0000 20088 16 H43 12.8135 -0.3061 -3.0353 H 1 UNCH 0.0000 20089@<TRIPOS>BOND 20090 1 1 2 1 20091 2 1 11 1 20092 3 1 12 1 20093 4 1 13 1 20094 5 2 3 2 20095 6 2 10 1 20096 7 3 4 1 20097 8 3 7 1 20098 9 4 14 1 20099 10 4 15 1 20100 11 4 16 1 20101 12 5 6 3 20102 13 5 10 1 20103 14 7 8 1 20104 15 7 9 2 20105@<TRIPOS>SUBSTRUCTURE 20106 1 UNCH 1 20107@<TRIPOS>COMMENT 20108COMMENT CIS-3-NITRO-2-THIOCYANATO-2-BUTENE 20109@<TRIPOS>MOLECULE 20110FORJIF 20111 22 26 1 0 0 20112SMALL 20113USER_CHARGES 20114@<TRIPOS>ATOM 20115 1 CL1 1.8884 -6.7836 6.6679 CL 1 UNCH -0.2900 20116 2 CL2 2.6408 -5.2644 3.6425 CL 1 UNCH -0.2900 20117 3 CL3 0.0878 -7.6095 3.7431 CL 1 UNCH -0.2900 20118 4 CL4 2.7299 -3.4390 6.8554 CL 1 UNCH -0.2900 20119 5 CL5 0.4633 -4.2813 8.4886 CL 1 UNCH -0.2900 20120 6 C1 0.9816 -5.3942 6.0266 C.3 1 UNCH 0.2900 20121 7 C2 -0.5242 -5.6295 5.6941 C.3 1 UNCH 0.0000 20122 8 C3 1.1291 -5.0100 4.5013 C.3 1 UNCH 0.2900 20123 9 C4 -0.1376 -5.9075 4.2086 C.3 1 UNCH 0.2900 20124 10 C5 1.0842 -4.0952 6.8397 C.3 1 UNCH 0.5800 20125 11 H1 -1.0758 -6.3906 6.2486 H 1 UNCH 0.0000 20126 12 C3A -1.1291 -4.1749 5.6558 C.3 1 UNCH 0.2900 20127 13 C2A 0.5242 -3.5554 4.4630 C.3 1 UNCH 0.0000 20128 14 C5A -1.0842 -5.0897 3.3174 C.3 1 UNCH 0.5800 20129 15 C4A 0.1376 -3.2774 5.9485 C.3 1 UNCH 0.2900 20130 16 CL2A -2.6408 -3.9205 6.5146 CL 1 UNCH -0.2900 20131 17 C1A -0.9816 -3.7907 4.1305 C.3 1 UNCH 0.2900 20132 18 H1A 1.0758 -2.7943 3.9085 H 1 UNCH 0.0000 20133 19 CL4A -2.7299 -5.7459 3.3017 CL 1 UNCH -0.2900 20134 20 CL5A -0.4633 -4.9036 1.6685 CL 1 UNCH -0.2900 20135 21 CL3A -0.0878 -1.5754 6.4140 CL 1 UNCH -0.2900 20136 22 CL1A -1.8884 -2.4012 3.4892 CL 1 UNCH -0.2900 20137@<TRIPOS>BOND 20138 1 1 6 1 20139 2 2 8 1 20140 3 3 9 1 20141 4 4 10 1 20142 5 5 10 1 20143 6 6 7 1 20144 7 6 8 1 20145 8 6 10 1 20146 9 7 9 1 20147 10 7 11 1 20148 11 7 12 1 20149 12 8 9 1 20150 13 8 13 1 20151 14 9 14 1 20152 15 10 15 1 20153 16 12 15 1 20154 17 12 16 1 20155 18 12 17 1 20156 19 13 15 1 20157 20 13 17 1 20158 21 13 18 1 20159 22 14 17 1 20160 23 14 19 1 20161 24 14 20 1 20162 25 15 21 1 20163 26 17 22 1 20164@<TRIPOS>SUBSTRUCTURE 20165 1 UNCH 1 20166@<TRIPOS>COMMENT 20167COMMENT 1,3,4,4,5,6,7,9,10,10-DECACHLOROPENTACYCLO(5.2.1.0-2,6-.0-3 20168@<TRIPOS>MOLECULE 20169FORJUR 20170 30 31 1 0 0 20171SMALL 20172USER_CHARGES 20173@<TRIPOS>ATOM 20174 1 S1 15.5245 1.8274 1.4136 S.3 1 UNCH -0.2850 20175 2 N1 12.7801 -0.1123 -0.3417 N.3 1 UNCH 0.5926 20176 3 N2 13.4665 0.1762 0.7925 N.2 1 UNCH -0.7068 20177 4 C3 14.3696 1.0549 0.3588 C.2 1 UNCH 0.5710 20178 5 N4 14.3642 1.2896 -0.9841 N.2 1 UNCH -0.5653 20179 6 C5 13.3950 0.5263 -1.4221 C.2 1 UNCH 0.2705 20180 7 N6 13.0951 0.3186 -2.7241 N.3 1 UNCH -0.8840 20181 8 C7 11.6510 -0.9782 -0.3292 C.2 1 UNCH -0.0230 20182 9 C8 11.7209 -2.2022 0.3860 C.2 1 UNCH -0.1435 20183 10 C9 10.6109 -3.0633 0.3695 C.2 1 UNCH -0.1500 20184 11 C10 9.4638 -2.7394 -0.3472 C.2 1 UNCH -0.1500 20185 12 C11 9.3916 -1.5315 -1.0332 C.2 1 UNCH -0.1500 20186 13 C12 10.4623 -0.6206 -1.0137 C.2 1 UNCH -0.1435 20187 14 C13 10.2263 0.7111 -1.6807 C.3 1 UNCH 0.1435 20188 15 C14 12.9383 -2.6535 1.1531 C.3 1 UNCH 0.1435 20189 16 C15 14.9941 1.2254 3.0289 C.3 1 UNCH 0.2300 20190 17 H9 8.4720 -1.2852 -1.5620 H 1 UNCH 0.1500 20191 18 H10 8.6178 -3.4221 -0.3569 H 1 UNCH 0.1500 20192 19 H11 10.6393 -4.0074 0.9109 H 1 UNCH 0.1500 20193 20 H131 10.8071 1.5125 -1.2155 H 1 UNCH 0.0000 20194 21 H132 9.1757 1.0078 -1.5778 H 1 UNCH 0.0000 20195 22 H133 10.4551 0.6520 -2.7482 H 1 UNCH 0.0000 20196 23 H141 13.8482 -2.5206 0.5593 H 1 UNCH 0.0000 20197 24 H142 12.8821 -3.7210 1.3944 H 1 UNCH 0.0000 20198 25 H143 13.0192 -2.1070 2.0975 H 1 UNCH 0.0000 20199 26 H151 15.6388 1.6569 3.7996 H 1 UNCH 0.0000 20200 27 H152 15.0769 0.1363 3.0861 H 1 UNCH 0.0000 20201 28 H153 13.9637 1.5265 3.2383 H 1 UNCH 0.0000 20202 29 H61 13.8063 0.6333 -3.3794 H 1 UNCH 0.4000 20203 30 H62 12.6821 -0.5697 -2.9952 H 1 UNCH 0.4000 20204@<TRIPOS>BOND 20205 1 1 4 1 20206 2 1 16 1 20207 3 2 3 1 20208 4 2 6 am 20209 5 2 8 1 20210 6 3 4 2 20211 7 4 5 am 20212 8 5 6 2 20213 9 6 7 am 20214 10 7 29 1 20215 11 7 30 1 20216 12 8 9 2 20217 13 8 13 1 20218 14 9 10 1 20219 15 9 15 1 20220 16 10 11 2 20221 17 10 19 1 20222 18 11 12 1 20223 19 11 18 1 20224 20 12 13 2 20225 21 12 17 1 20226 22 13 14 1 20227 23 14 20 1 20228 24 14 21 1 20229 25 14 22 1 20230 26 15 23 1 20231 27 15 24 1 20232 28 15 25 1 20233 29 16 26 1 20234 30 16 27 1 20235 31 16 28 1 20236@<TRIPOS>SUBSTRUCTURE 20237 1 UNCH 1 20238@<TRIPOS>COMMENT 20239COMMENT 5-AMINO-1-(2,6-DIMETHYLPHENYL)-3-METHYLTHIO-1H-1,2,4-TRIAZO 20240@<TRIPOS>MOLECULE 20241FORTAH 20242 23 22 1 0 0 20243SMALL 20244USER_CHARGES 20245@<TRIPOS>ATOM 20246 1 S1 6.7303 -0.7990 2.4773 S.2 1 FORT -0.7500 20247 2 S2 6.0982 -0.1217 -0.3881 S.3 1 FORT -0.7500 20248 3 C2 6.4473 0.3424 1.2324 C.2 1 FORT 0.6060 20249 4 C1 6.4451 1.9445 1.5110 C.3 1 FORT 0.4340 20250 5 N1 7.8114 2.5145 1.6970 N.3 1 FORT -0.8100 20251 6 C3 8.6356 2.3693 0.5006 C.3 1 FORT 0.2700 20252 7 C4 8.5324 2.0475 2.8758 C.3 1 FORT 0.2700 20253 8 N2 5.5346 2.3321 2.6361 N.3 1 FORT -0.8100 20254 9 C5 4.1625 1.8786 2.3724 C.3 1 FORT 0.2700 20255 10 C6 5.5120 3.7877 2.8152 C.3 1 FORT 0.2700 20256 11 H31 8.1244 2.7704 -0.3815 H 1 FORT 0.0000 20257 12 H32 9.5594 2.9498 0.6074 H 1 FORT 0.0000 20258 13 H33 8.9189 1.3305 0.3020 H 1 FORT 0.0000 20259 14 H41 9.3728 2.7237 3.0743 H 1 FORT 0.0000 20260 15 H42 7.9160 2.0675 3.7802 H 1 FORT 0.0000 20261 16 H43 8.9583 1.0477 2.7541 H 1 FORT 0.0000 20262 17 H51 4.0834 0.7891 2.3341 H 1 FORT 0.0000 20263 18 H52 3.7647 2.2875 1.4361 H 1 FORT 0.0000 20264 19 H53 3.4966 2.1902 3.1861 H 1 FORT 0.0000 20265 20 H61 6.4859 4.1761 3.1303 H 1 FORT 0.0000 20266 21 H62 4.8152 4.0636 3.6158 H 1 FORT 0.0000 20267 22 H63 5.2056 4.3143 1.9037 H 1 FORT 0.0000 20268 23 H2 6.0372 2.4392 0.6163 H 1 FORT 0.0000 20269@<TRIPOS>BOND 20270 1 1 3 2 20271 2 2 3 1 20272 3 3 4 1 20273 4 4 23 1 20274 5 4 8 1 20275 6 4 5 1 20276 7 5 7 1 20277 8 5 6 1 20278 9 6 13 1 20279 10 6 12 1 20280 11 6 11 1 20281 12 7 16 1 20282 13 7 15 1 20283 14 7 14 1 20284 15 8 10 1 20285 16 8 9 1 20286 17 9 19 1 20287 18 9 18 1 20288 19 9 17 1 20289 20 10 22 1 20290 21 10 21 1 20291 22 10 20 1 20292@<TRIPOS>SUBSTRUCTURE 20293 1 FORT 1 20294@<TRIPOS>COMMENT 20295COMMENT 2,2-BIS(DIMETHYLAMINO)-DITHIOACETATE 20296@<TRIPOS>MOLECULE 20297FOSDIA 20298 29 31 1 0 0 20299SMALL 20300USER_CHARGES 20301@<TRIPOS>ATOM 20302 1 CL1 -4.2833 2.5542 14.2965 CL 1 UNCH -0.2900 20303 2 CL2 -2.1993 0.8355 15.2838 CL 1 UNCH -0.2900 20304 3 CL3 -2.6228 1.2491 12.3756 CL 1 UNCH -0.2900 20305 4 S1 0.6531 0.2638 13.3068 S.3 1 UNCH -0.6773 20306 5 P1 0.7449 2.1707 12.8620 P 1 UNCH 1.4891 20307 6 N1 2.2599 2.8588 13.0743 N.3 1 UNCH -0.5839 20308 7 N2 0.3677 2.6581 11.3152 N.3 1 UNCH -0.5839 20309 8 N3 -0.2194 3.1806 13.7589 N.3 1 UNCH -0.6951 20310 9 N4 -2.0506 4.3436 14.4789 N.2 1 UNCH -0.6960 20311 10 C1 3.0660 2.5554 14.2523 C.3 1 UNCH -0.0420 20312 11 C2 3.4969 2.1169 12.8763 C.3 1 UNCH -0.0420 20313 12 C3 1.2621 2.3302 10.2048 C.3 1 UNCH -0.0420 20314 13 C4 -0.1169 1.7503 10.2819 C.3 1 UNCH -0.0420 20315 14 C5 -1.5914 3.1780 14.0512 C.2 1 UNCH 0.4390 20316 15 C6 -0.9128 5.2700 14.5212 C.3 1 UNCH 0.2460 20317 16 C7 0.2273 4.5699 13.8096 C.3 1 UNCH 0.3691 20318 17 C8 -2.5934 1.9817 13.9843 C.3 1 UNCH 0.9310 20319 18 H11 3.5843 3.3921 14.7040 H 1 UNCH 0.1000 20320 19 H12 2.7088 1.8054 14.9470 H 1 UNCH 0.1000 20321 20 H21 4.3042 2.6594 12.3997 H 1 UNCH 0.1000 20322 21 H22 3.4476 1.0633 12.6332 H 1 UNCH 0.1000 20323 22 H31 1.4454 3.1283 9.4970 H 1 UNCH 0.1000 20324 23 H32 2.0957 1.6645 10.3878 H 1 UNCH 0.1000 20325 24 H41 -0.8767 2.1486 9.6204 H 1 UNCH 0.1000 20326 25 H42 -0.2092 0.6934 10.4971 H 1 UNCH 0.1000 20327 26 H61 -0.6578 5.4802 15.5658 H 1 UNCH 0.0000 20328 27 H62 -1.1644 6.2175 14.0347 H 1 UNCH 0.0000 20329 28 H71 0.3526 4.9858 12.8038 H 1 UNCH 0.0000 20330 29 H72 1.1514 4.7075 14.3780 H 1 UNCH 0.0000 20331@<TRIPOS>BOND 20332 1 1 17 1 20333 2 2 17 1 20334 3 3 17 1 20335 4 4 5 1 20336 5 5 6 1 20337 6 5 7 1 20338 7 5 8 1 20339 8 6 10 1 20340 9 6 11 1 20341 10 7 12 1 20342 11 7 13 1 20343 12 8 14 am 20344 13 8 16 1 20345 14 9 14 2 20346 15 9 15 1 20347 16 10 11 1 20348 17 10 18 1 20349 18 10 19 1 20350 19 11 20 1 20351 20 11 21 1 20352 21 12 13 1 20353 22 12 22 1 20354 23 12 23 1 20355 24 13 24 1 20356 25 13 25 1 20357 26 14 17 1 20358 27 15 16 1 20359 28 15 26 1 20360 29 15 27 1 20361 30 16 28 1 20362 31 16 29 1 20363@<TRIPOS>SUBSTRUCTURE 20364 1 UNCH 1 20365@<TRIPOS>COMMENT 20366COMMENT 1-DIETHYLENEAMIDOTHIOPHOSPHORYL-2-TRICHLOROMETHYL-DELTA-2-- 20367@<TRIPOS>MOLECULE 20368FOVHUT 20369 18 18 1 0 0 20370SMALL 20371USER_CHARGES 20372@<TRIPOS>ATOM 20373 1 N11 -0.7437 7.7898 15.0649 N.2 1 FOVH -0.6610 20374 2 C21 -0.2091 8.1593 16.2615 C.2 1 FOVH 0.7110 20375 3 N21 -0.6283 9.3490 16.7587 N.3 1 FOVH -0.8500 20376 4 H121 -0.9580 9.9694 16.0318 H 1 FOVH 0.4000 20377 5 H221 0.0460 9.7609 17.3887 H 1 FOVH 0.4000 20378 6 N31 0.6679 7.4866 16.9261 N.2 1 FOVH -0.6960 20379 7 C41 1.0201 6.2110 16.3554 C.3 1 FOVH 0.8851 20380 8 N41 2.3205 5.8803 16.8794 N.3 1 FOVH -0.9900 20381 9 H414 2.2566 6.0805 17.8757 H 1 FOVH 0.3600 20382 10 H241 2.9303 6.6110 16.5203 H 1 FOVH 0.3600 20383 11 N51 0.9150 6.1691 14.9409 N.3 1 FOVH -0.8191 20384 12 C61 -0.1536 6.8328 14.4276 C.2 1 FOVH 0.4390 20385 13 C11_ -0.6859 6.4138 13.0838 C.3 1 FOVH 0.0610 20386 14 H1 0.3285 5.4627 16.7639 H 1 FOVH 0.0000 20387 15 H2 1.1535 5.2673 14.5514 H 1 FOVH 0.4000 20388 16 H3 -1.2547 5.4868 13.1982 H 1 FOVH 0.0000 20389 17 H4 -1.3399 7.1872 12.6716 H 1 FOVH 0.0000 20390 18 H5 0.1438 6.2408 12.3927 H 1 FOVH 0.0000 20391@<TRIPOS>BOND 20392 1 1 12 2 20393 2 1 2 am 20394 3 2 6 2 20395 4 2 3 am 20396 5 3 5 1 20397 6 3 4 1 20398 7 6 7 1 20399 8 7 14 1 20400 9 7 11 1 20401 10 7 8 1 20402 11 8 10 1 20403 12 8 9 1 20404 13 11 15 1 20405 14 11 12 am 20406 15 12 13 1 20407 16 13 18 1 20408 17 13 17 1 20409 18 13 16 1 20410@<TRIPOS>SUBSTRUCTURE 20411 1 FOVH 1 20412@<TRIPOS>COMMENT 20413COMMENT 6-(BETA-D-RIBOFURANOSYL)(1,3,5)TRIAZINE-2,4-DIAMINE HEMIHYD 20414@<TRIPOS>MOLECULE 20415FOVJIJ 20416 25 26 1 0 0 20417SMALL 20418USER_CHARGES 20419@<TRIPOS>ATOM 20420 1 O1 5.5393 -1.2073 2.4868 O.2 1 UNCH -0.5700 20421 2 O2 1.8954 1.0645 0.6785 O.3 1 UNCH -0.2980 20422 3 O3 0.9292 2.9795 1.5177 O.2 1 UNCH -0.5700 20423 4 C1 3.3852 -0.1971 2.2122 C.3 1 UNCH -0.1000 20424 5 C2 4.6831 -0.4449 2.8951 C.2 1 UNCH 0.5556 20425 6 C3 4.7415 0.3711 4.1331 C.2 1 UNCH -0.1238 20426 7 C4 3.6035 1.0854 4.1675 C.2 1 UNCH -0.1900 20427 8 C5 2.6612 0.8458 3.0642 C.3 1 UNCH -0.0600 20428 9 C6 5.8964 0.3467 5.0530 C.3 1 UNCH 0.1382 20429 10 C7 2.9975 1.1381 1.6192 C.3 1 UNCH 0.0530 20430 11 C8 4.0515 2.1265 1.2132 C.3 1 UNCH 0.0950 20431 12 C9 0.9506 2.0485 0.7250 C.2 1 UNCH 0.6590 20432 13 C10 -0.0765 1.8174 -0.3402 C.3 1 UNCH 0.0610 20433 14 H1 2.8362 -1.0781 1.9061 H 1 UNCH 0.1000 20434 15 H4 3.3694 1.7942 4.9536 H 1 UNCH 0.1500 20435 16 H5 1.6317 0.6537 3.3401 H 1 UNCH 0.1000 20436 17 H61 6.0346 -0.6561 5.4689 H 1 UNCH 0.0000 20437 18 H62 5.7556 1.0414 5.8872 H 1 UNCH 0.0000 20438 19 H63 6.8129 0.6328 4.5276 H 1 UNCH 0.0000 20439 20 H81 4.3850 1.9154 0.1917 H 1 UNCH 0.0000 20440 21 H82 3.6501 3.1445 1.2334 H 1 UNCH 0.0000 20441 22 H83 4.9355 2.1107 1.8563 H 1 UNCH 0.0000 20442 23 H101 -0.5848 0.8661 -0.1645 H 1 UNCH 0.0000 20443 24 H102 -0.8178 2.6210 -0.3091 H 1 UNCH 0.0000 20444 25 H103 0.4009 1.8236 -1.3233 H 1 UNCH 0.0000 20445@<TRIPOS>BOND 20446 1 1 5 2 20447 2 2 10 1 20448 3 2 12 1 20449 4 3 12 2 20450 5 4 5 1 20451 6 4 8 1 20452 7 4 10 1 20453 8 4 14 1 20454 9 5 6 1 20455 10 6 7 2 20456 11 6 9 1 20457 12 7 8 1 20458 13 7 15 1 20459 14 8 10 1 20460 15 8 16 1 20461 16 9 17 1 20462 17 9 18 1 20463 18 9 19 1 20464 19 10 11 1 20465 20 11 20 1 20466 21 11 21 1 20467 22 11 22 1 20468 23 12 13 1 20469 24 13 23 1 20470 25 13 24 1 20471 26 13 25 1 20472@<TRIPOS>SUBSTRUCTURE 20473 1 UNCH 1 20474@<TRIPOS>COMMENT 20475COMMENT (RS)-6-ACETOXY-3,6-DIMETHYLBICYCLO(3.1.0)HEX-3-EN-2-ONE 20476@<TRIPOS>MOLECULE 20477FOVRAJ 20478 34 36 1 0 0 20479SMALL 20480USER_CHARGES 20481@<TRIPOS>ATOM 20482 1 N1 2.8948 4.8199 0.0171 N.2 1 FOVR -0.7000 20483 2 C2 1.7802 4.0452 0.2840 C.2 1 FOVR 0.1820 20484 3 C3 2.1843 2.7127 0.1612 C.2 1 FOVR 0.4460 20485 4 N4 3.5258 2.7573 -0.1729 N.3 1 FOVR -0.6290 20486 5 C5 4.4287 1.7366 -0.4144 C.2 1 FOVR 0.2290 20487 6 C6 5.6910 2.1078 -0.7238 C.2 1 FOVR 0.0210 20488 7 N7 6.1697 3.4135 -0.8229 N.2 1 FOVR -0.6210 20489 8 C8 5.2802 4.3393 -0.5863 C.2 1 FOVR 0.6490 20490 9 C81 3.9437 4.0373 -0.2571 C.2 1 FOVR 0.7510 20491 10 C9 0.4676 4.6236 0.6199 C.3 1 FOVR 0.1680 20492 11 N10 1.5390 1.5133 0.3024 N.3 1 FOVR -0.8960 20493 12 O11 5.5608 5.6674 -0.6356 O.3 1 FOVR -0.4300 20494 13 C12 6.9122 6.0208 -0.9676 C.3 1 FOVR 0.4235 20495 14 C13 6.9810 7.5235 -0.9613 C.2 1 FOVR -0.1435 20496 15 C14 6.6993 8.2535 -2.1251 C.2 1 FOVR -0.1500 20497 16 C15 6.7371 9.6487 -2.1110 C.2 1 FOVR -0.1500 20498 17 C16 7.0489 10.3269 -0.9345 C.2 1 FOVR -0.1500 20499 18 C17 7.3217 9.6121 0.2301 C.2 1 FOVR -0.1500 20500 19 C18 7.2846 8.2169 0.2192 C.2 1 FOVR -0.1500 20501 20 H1 2.9492 5.8366 0.0190 H 1 FOVR 0.4500 20502 21 H5 4.1129 0.7019 -0.3517 H 1 FOVR 0.1500 20503 22 H6 6.4331 1.3347 -0.9212 H 1 FOVR 0.1500 20504 23 H91 0.1116 4.2097 1.5673 H 1 FOVR 0.0000 20505 24 H92 0.5438 5.7102 0.7162 H 1 FOVR 0.0000 20506 25 H93 -0.2513 4.3872 -0.1693 H 1 FOVR 0.0000 20507 26 H101 1.9527 0.5950 0.1833 H 1 FOVR 0.4000 20508 27 H102 0.5532 1.4332 0.5468 H 1 FOVR 0.4000 20509 28 H121 7.1733 5.6323 -1.9592 H 1 FOVR 0.0000 20510 29 H122 7.6060 5.6053 -0.2270 H 1 FOVR 0.0000 20511 30 H14 6.4553 7.7427 -3.0540 H 1 FOVR 0.1500 20512 31 H15 6.5285 10.2092 -3.0194 H 1 FOVR 0.1500 20513 32 H16 7.0841 11.4138 -0.9263 H 1 FOVR 0.1500 20514 33 H17 7.5685 10.1441 1.1459 H 1 FOVR 0.1500 20515 34 H18 7.5022 7.6772 1.1383 H 1 FOVR 0.1500 20516@<TRIPOS>BOND 20517 1 1 20 1 20518 2 1 9 2 20519 3 1 2 1 20520 4 2 10 1 20521 5 2 3 2 20522 6 3 11 1 20523 7 3 4 1 20524 8 4 9 am 20525 9 4 5 1 20526 10 5 21 1 20527 11 5 6 2 20528 12 6 22 1 20529 13 6 7 1 20530 14 7 8 2 20531 15 8 12 1 20532 16 8 9 1 20533 17 10 25 1 20534 18 10 24 1 20535 19 10 23 1 20536 20 11 27 1 20537 21 11 26 1 20538 22 12 13 1 20539 23 13 29 1 20540 24 13 28 1 20541 25 13 14 1 20542 26 14 19 1 20543 27 14 15 2 20544 28 15 30 1 20545 29 15 16 1 20546 30 16 31 1 20547 31 16 17 2 20548 32 17 32 1 20549 33 17 18 1 20550 34 18 33 1 20551 35 18 19 2 20552 36 19 34 1 20553@<TRIPOS>SUBSTRUCTURE 20554 1 FOVR 1 20555@<TRIPOS>COMMENT 20556COMMENT 3-AMINO-2-METHYL-8-(BENZYLOXY)IMIDAZO(1,2-A)PYRAZIN-1-IUM M 20557@<TRIPOS>MOLECULE 20558FOVRUD 20559 34 36 1 0 0 20560SMALL 20561USER_CHARGES 20562@<TRIPOS>ATOM 20563 1 N1 5.1018 -4.0135 -1.8533 N.2 1 FOVR -0.5120 20564 2 N2 5.4694 -5.2049 -2.3987 N.3 1 FOVR -0.3680 20565 3 C3 4.6203 -6.1978 -2.8167 C.2 1 FOVR 0.5690 20566 4 C4 3.1573 -5.9116 -2.6271 C.3 1 FOVR 0.0610 20567 5 C5 2.8579 -4.4286 -2.7983 C.3 1 FOVR 0.0610 20568 6 C6 3.8676 -3.6246 -1.9890 C.2 1 FOVR 0.3028 20569 7 O7 5.0335 -7.2669 -3.2549 O.2 1 FOVR -0.5700 20570 8 C8 2.9131 -4.0074 -4.2680 C.3 1 FOVR 0.0000 20571 9 C11 3.4571 -2.3250 -1.3541 C.2 1 FOVR 0.0862 20572 10 C21 4.3268 -1.7262 -0.4298 C.2 1 FOVR -0.1500 20573 11 C31 4.0009 -0.5130 0.1890 C.2 1 FOVR -0.1500 20574 12 C41 2.7966 0.1137 -0.1186 C.2 1 FOVR 0.3870 20575 13 C51 1.9184 -0.4634 -1.0353 C.2 1 FOVR -0.1500 20576 14 C61 2.2505 -1.6812 -1.6508 C.2 1 FOVR -0.1500 20577 15 N12 2.4562 1.3905 0.5277 N.3 1 FOVR -0.6370 20578 16 C22 1.3838 2.1443 0.2169 C.2 1 FOVR 0.6500 20579 17 N32 1.3969 3.2274 1.0020 N.2 1 FOVR -0.7000 20580 18 C42 2.4819 3.1991 1.8362 C.2 1 FOVR 0.2000 20581 19 C52 3.1572 2.0463 1.5462 C.2 1 FOVR 0.2000 20582 20 H2 6.4633 -5.4167 -2.4150 H 1 FOVR 0.3700 20583 21 H41 2.8922 -6.2388 -1.6144 H 1 FOVR 0.0000 20584 22 H42 2.5785 -6.5093 -3.3395 H 1 FOVR 0.0000 20585 23 H5 1.8459 -4.2560 -2.4179 H 1 FOVR 0.0000 20586 24 H81 2.6761 -2.9449 -4.3841 H 1 FOVR 0.0000 20587 25 H82 3.9073 -4.1629 -4.7006 H 1 FOVR 0.0000 20588 26 H83 2.1916 -4.5781 -4.8619 H 1 FOVR 0.0000 20589 27 H21 5.2758 -2.2029 -0.1817 H 1 FOVR 0.1500 20590 28 H31 4.7202 -0.0993 0.8848 H 1 FOVR 0.1500 20591 29 H51 0.9671 -0.0193 -1.3000 H 1 FOVR 0.1500 20592 30 H61 1.5482 -2.0974 -2.3688 H 1 FOVR 0.1500 20593 31 H22 0.6311 1.9465 -0.5343 H 1 FOVR 0.1500 20594 32 H32 0.6949 3.9641 0.9708 H 1 FOVR 0.4500 20595 33 H421 2.6307 4.0063 2.5320 H 1 FOVR 0.1500 20596 34 H52 4.0538 1.6196 1.9610 H 1 FOVR 0.1500 20597@<TRIPOS>BOND 20598 1 1 6 2 20599 2 1 2 1 20600 3 2 20 1 20601 4 2 3 am 20602 5 3 7 2 20603 6 3 4 1 20604 7 4 22 1 20605 8 4 21 1 20606 9 4 5 1 20607 10 5 23 1 20608 11 5 8 1 20609 12 5 6 1 20610 13 6 9 1 20611 14 8 26 1 20612 15 8 25 1 20613 16 8 24 1 20614 17 9 14 1 20615 18 9 10 2 20616 19 10 27 1 20617 20 10 11 1 20618 21 11 28 1 20619 22 11 12 2 20620 23 12 15 1 20621 24 12 13 1 20622 25 13 29 1 20623 26 13 14 2 20624 27 14 30 1 20625 28 15 19 1 20626 29 15 16 am 20627 30 16 31 1 20628 31 16 17 2 20629 32 17 32 1 20630 33 17 18 1 20631 34 18 33 1 20632 35 18 19 2 20633 36 19 34 1 20634@<TRIPOS>SUBSTRUCTURE 20635 1 FOVR 1 20636@<TRIPOS>COMMENT 20637COMMENT 6-(4-(IMIDAZOL-1-YL-3-IUM)PHENYL)-5-METHYL-2,3,4,5-TETRAHYD 20638@<TRIPOS>MOLECULE 20639FOWBEY 20640 23 25 1 0 0 20641SMALL 20642USER_CHARGES 20643@<TRIPOS>ATOM 20644 1 CL1 4.2340 1.7216 6.6301 CL 1 UNCH -0.2090 20645 2 N1 1.2892 5.7307 3.7507 N.2 1 UNCH -0.5653 20646 3 C2 0.8987 6.3983 4.8857 C.2 1 UNCH 0.0772 20647 4 C3 1.3911 5.7859 6.0146 C.2 1 UNCH -0.3016 20648 5 N4 2.1057 4.7104 5.5673 N.3 1 UNCH 0.5052 20649 6 N5 2.7715 3.8165 6.3586 N.2 1 UNCH -0.6520 20650 7 C6 3.3752 2.8810 5.6817 C.2 1 UNCH 0.6446 20651 8 C61 3.3555 2.7768 4.2014 C.2 1 UNCH 0.1854 20652 9 N7 3.9633 1.8274 3.4353 N.2 1 UNCH -0.1710 20653 10 N8 3.7230 2.0662 2.2135 N.2 1 UNCH -0.2460 20654 11 C9 2.8661 3.2962 2.0829 C.3 1 UNCH 0.3842 20655 12 C91 2.6822 3.6901 3.5052 C.2 1 UNCH -0.0932 20656 13 C92 2.0129 4.7206 4.1809 C.2 1 UNCH 0.1415 20657 14 C10 3.6339 4.3376 1.2711 C.3 1 UNCH 0.0000 20658 15 C11 1.5574 2.9046 1.3995 C.3 1 UNCH 0.0000 20659 16 H2 0.2821 7.2869 4.8302 H 1 UNCH 0.1500 20660 17 H3 1.3021 6.0092 7.0671 H 1 UNCH 0.1500 20661 18 H101 4.5896 4.5920 1.7445 H 1 UNCH 0.0000 20662 19 H102 3.0567 5.2624 1.1612 H 1 UNCH 0.0000 20663 20 H103 3.8626 3.9604 0.2677 H 1 UNCH 0.0000 20664 21 H111 1.0239 2.1314 1.9650 H 1 UNCH 0.0000 20665 22 H112 0.8886 3.7662 1.2953 H 1 UNCH 0.0000 20666 23 H113 1.7449 2.4990 0.3987 H 1 UNCH 0.0000 20667@<TRIPOS>BOND 20668 1 1 7 1 20669 2 2 3 1 20670 3 2 13 2 20671 4 3 4 2 20672 5 3 16 1 20673 6 4 5 1 20674 7 4 17 1 20675 8 5 6 1 20676 9 5 13 am 20677 10 6 7 2 20678 11 7 8 1 20679 12 8 9 1 20680 13 8 12 2 20681 14 9 10 2 20682 15 10 11 1 20683 16 11 12 1 20684 17 11 14 1 20685 18 11 15 1 20686 19 12 13 1 20687 20 14 18 1 20688 21 14 19 1 20689 22 14 20 1 20690 23 15 21 1 20691 24 15 22 1 20692 25 15 23 1 20693@<TRIPOS>SUBSTRUCTURE 20694 1 UNCH 1 20695@<TRIPOS>COMMENT 20696COMMENT 6-CHLORO-9,9-DIMETHYL-9H-IMIDAZO(1,2-B)PYRAZOLO(4,3-D)PYRID 20697@<TRIPOS>MOLECULE 20698FOWPOW 20699 28 30 1 0 0 20700SMALL 20701USER_CHARGES 20702@<TRIPOS>ATOM 20703 1 O1 9.0722 7.4705 -2.3992 O.2 1 FOWP -0.5700 20704 2 O2 3.9167 1.9376 0.8093 O.3 1 FOWP -0.3625 20705 3 N1 13.1973 5.3034 -1.8716 N.2 1 FOWP -0.3381 20706 4 N2 13.3699 4.0564 -1.3069 N.2 1 FOWP 0.0000 20707 5 N3 12.2090 3.5321 -0.9231 N.2 1 FOWP -0.4180 20708 6 N4 11.2846 4.4459 -1.2423 N.3 1 FOWP 0.7716 20709 7 N5 9.9690 4.2819 -1.0092 N.2 1 FOWP -0.6520 20710 8 N6 11.1867 6.6014 -2.2422 N.3 1 FOWP -0.4940 20711 9 N7 7.8462 5.3508 -1.2589 N.3 1 FOWP -0.5500 20712 10 C1 11.9080 5.5246 -1.8225 C.2 1 FOWP 0.2505 20713 11 C2 9.2209 5.2827 -1.3901 C.2 1 FOWP 0.5000 20714 12 C3 9.8285 6.5676 -2.0652 C.2 1 FOWP 0.6300 20715 13 C4 6.9280 4.4356 -0.7204 C.2 1 FOWP 0.1000 20716 14 C5 5.5675 4.7817 -0.7214 C.2 1 FOWP -0.1500 20717 15 C6 4.5961 3.9192 -0.2013 C.2 1 FOWP -0.1500 20718 16 C7 4.9569 2.6855 0.3348 C.2 1 FOWP 0.0825 20719 17 C8 6.3012 2.3261 0.3440 C.2 1 FOWP -0.1500 20720 18 C9 7.2731 3.1944 -0.1788 C.2 1 FOWP -0.1500 20721 19 C10 4.2400 0.6694 1.3661 C.3 1 FOWP 0.2800 20722 20 H60 11.6414 7.3957 -2.6690 H 1 FOWP 0.3700 20723 21 H7 7.4300 6.2110 -1.6132 H 1 FOWP 0.4000 20724 22 H5 5.2392 5.7348 -1.1297 H 1 FOWP 0.1500 20725 23 H6 3.5497 4.2146 -0.2158 H 1 FOWP 0.1500 20726 24 H8 6.6382 1.3775 0.7492 H 1 FOWP 0.1500 20727 25 H9 8.3052 2.8598 -0.1443 H 1 FOWP 0.1500 20728 26 H110 3.3073 0.2018 1.6962 H 1 FOWP 0.0000 20729 27 H210 4.8872 0.7766 2.2429 H 1 FOWP 0.0000 20730 28 H310 4.6942 0.0132 0.6163 H 1 FOWP 0.0000 20731@<TRIPOS>BOND 20732 1 1 12 2 20733 2 2 19 1 20734 3 2 16 1 20735 4 3 10 2 20736 5 3 4 1 20737 6 4 5 2 20738 7 5 6 1 20739 8 6 10 am 20740 9 6 7 1 20741 10 7 11 2 20742 11 8 20 1 20743 12 8 12 am 20744 13 8 10 am 20745 14 9 21 1 20746 15 9 13 1 20747 16 9 11 am 20748 17 11 12 1 20749 18 13 18 2 20750 19 13 14 1 20751 20 14 22 1 20752 21 14 15 2 20753 22 15 23 1 20754 23 15 16 1 20755 24 16 17 2 20756 25 17 24 1 20757 26 17 18 1 20758 27 18 25 1 20759 28 19 28 1 20760 29 19 27 1 20761 30 19 26 1 20762@<TRIPOS>SUBSTRUCTURE 20763 1 FOWP 1 20764@<TRIPOS>COMMENT 20765COMMENT 6-(4-METHOXYANILINO)-7-OXO-7,8-DIHYDROTETRAZOLO(5,1-B)(1,2, 20766@<TRIPOS>MOLECULE 20767FOWVES 20768 16 18 1 0 0 20769SMALL 20770USER_CHARGES 20771@<TRIPOS>ATOM 20772 1 S1 8.4333 -1.4990 4.5780 S.3 1 UNCH -0.2020 20773 2 S2 9.0513 1.2831 7.7835 S.3 1 UNCH -0.2820 20774 3 O1 7.6133 -0.8694 7.4562 O.2 1 UNCH -0.5700 20775 4 O2 7.6195 -2.5783 1.8348 O.2 1 UNCH -0.5700 20776 5 C1 8.9298 -0.1867 5.5662 C.2 1 UNCH 0.1154 20777 6 C2 8.9326 -0.9584 3.0276 C.2 1 UNCH 0.1154 20778 7 C3 8.4041 -0.0952 6.9453 C.2 1 UNCH 0.6966 20779 8 C4 8.4097 -1.6503 1.8299 C.2 1 UNCH 0.6966 20780 9 C2B 9.7779 0.7969 5.2681 C.2 1 UNCH 0.1154 20781 10 C1B 9.7807 0.0251 2.7295 C.2 1 UNCH 0.1154 20782 11 C4B 9.9848 1.7381 6.3897 C.2 1 UNCH 0.6966 20783 12 S2B 9.0594 -0.9713 0.3677 S.3 1 UNCH -0.2820 20784 13 S1B 10.6353 1.0548 3.8040 S.3 1 UNCH -0.2020 20785 14 C3B 9.9904 0.1830 1.2743 C.2 1 UNCH 0.6966 20786 15 O2B 10.7076 2.7193 6.3686 O.2 1 UNCH -0.5700 20787 16 O1B 10.7137 1.0104 0.7472 O.2 1 UNCH -0.5700 20788@<TRIPOS>BOND 20789 1 1 5 1 20790 2 1 6 1 20791 3 2 7 1 20792 4 2 11 1 20793 5 3 7 2 20794 6 4 8 2 20795 7 5 7 1 20796 8 5 9 2 20797 9 6 8 1 20798 10 6 10 2 20799 11 8 12 1 20800 12 9 11 1 20801 13 9 13 1 20802 14 10 13 1 20803 15 10 14 1 20804 16 11 15 2 20805 17 12 14 1 20806 18 14 16 2 20807@<TRIPOS>SUBSTRUCTURE 20808 1 UNCH 1 20809@<TRIPOS>COMMENT 20810COMMENT DITHIENO(3,4-B,3',4'-E)(1,4)DITHIINE-1,3,5,7-TETRAONE 20811@<TRIPOS>MOLECULE 20812FOWZAS 20813 29 32 1 0 0 20814SMALL 20815USER_CHARGES 20816@<TRIPOS>ATOM 20817 1 C1 9.4339 0.9133 -3.5671 C.3 1 UNCH 0.0000 20818 2 C2 8.7608 -0.4832 -3.5112 C.3 1 UNCH 0.0000 20819 3 C3 7.5981 -0.2007 -2.5385 C.3 1 UNCH 0.0000 20820 4 C4 8.0794 0.3257 -1.1671 C.3 1 UNCH 0.0000 20821 5 C5 9.0253 1.5407 -1.3228 C.3 1 UNCH 0.0000 20822 6 C6 10.1876 1.1473 -2.2468 C.3 1 UNCH 0.2800 20823 7 C7 8.1970 1.8919 -3.5073 C.3 1 UNCH 0.0000 20824 8 C8 7.0119 0.9158 -3.4206 C.3 1 UNCH 0.0610 20825 9 C9 8.3269 2.6129 -2.1649 C.3 1 UNCH 0.0000 20826 10 C10 6.9361 0.2063 -4.7521 C.2 1 UNCH 0.4480 20827 11 C11 8.0554 -0.7977 -4.8434 C.3 1 UNCH 0.0610 20828 12 C12 12.0288 2.3743 -1.4377 C.2 1 UNCH 0.6600 20829 13 O1 6.1203 0.4358 -5.6305 O.2 1 UNCH -0.5700 20830 14 O2 11.1189 2.2232 -2.4322 O.3 1 UNCH -0.4300 20831 15 O3 12.1248 1.6952 -0.4288 O.2 1 UNCH -0.5700 20832 16 H1 10.0549 1.0669 -4.4546 H 1 UNCH 0.0000 20833 17 H2 9.4373 -1.2827 -3.1971 H 1 UNCH 0.0000 20834 18 H3 6.9266 -1.0598 -2.4281 H 1 UNCH 0.0000 20835 19 H4 7.2097 0.6152 -0.5653 H 1 UNCH 0.0000 20836 20 H5 8.5997 -0.4769 -0.6312 H 1 UNCH 0.0000 20837 21 H6 9.3490 1.9366 -0.3565 H 1 UNCH 0.0000 20838 22 H7 10.7191 0.2448 -1.9209 H 1 UNCH 0.0000 20839 23 H8 8.1389 2.5722 -4.3618 H 1 UNCH 0.0000 20840 24 H9 6.0576 1.3257 -3.0878 H 1 UNCH 0.0000 20841 25 H10 7.3614 2.9174 -1.7477 H 1 UNCH 0.0000 20842 26 H11 8.9480 3.5103 -2.2632 H 1 UNCH 0.0000 20843 27 H12 7.6408 -1.8088 -4.8531 H 1 UNCH 0.0000 20844 28 H13 8.6913 -0.6113 -5.7110 H 1 UNCH 0.0000 20845 29 H14 12.6865 3.2232 -1.6810 H 1 UNCH 0.0600 20846@<TRIPOS>BOND 20847 1 1 2 1 20848 2 1 6 1 20849 3 1 7 1 20850 4 1 16 1 20851 5 2 3 1 20852 6 2 11 1 20853 7 2 17 1 20854 8 3 4 1 20855 9 3 8 1 20856 10 3 18 1 20857 11 4 5 1 20858 12 4 19 1 20859 13 4 20 1 20860 14 5 6 1 20861 15 5 9 1 20862 16 5 21 1 20863 17 6 14 1 20864 18 6 22 1 20865 19 7 8 1 20866 20 7 9 1 20867 21 7 23 1 20868 22 8 10 1 20869 23 8 24 1 20870 24 9 25 1 20871 25 9 26 1 20872 26 10 11 1 20873 27 10 13 2 20874 28 11 27 1 20875 29 11 28 1 20876 30 12 14 1 20877 31 12 15 2 20878 32 12 29 1 20879@<TRIPOS>SUBSTRUCTURE 20880 1 UNCH 1 20881@<TRIPOS>COMMENT 20882COMMENT 3-OXOTETRACYCLO(6.2.1.0-2,6-.0-5,10-)UNDEC-9-YL FORMATE 20883@<TRIPOS>MOLECULE 20884FOYMAH 20885 18 18 1 0 0 20886SMALL 20887USER_CHARGES 20888@<TRIPOS>ATOM 20889 1 N1 -0.7102 5.5013 4.7097 N.3 1 FOYM -0.7544 20890 2 N2 -1.0669 5.5166 2.4430 N.2 1 FOYM -0.7544 20891 3 C4 -1.3123 5.9872 3.6463 C.2 1 FOYM 0.7308 20892 4 C5 -2.2826 7.0770 3.8063 C.2 1 FOYM -0.0220 20893 5 C6 -3.3586 6.9491 4.6988 C.2 1 FOYM -0.1500 20894 6 C7 -4.2808 7.9862 4.8489 C.2 1 FOYM -0.1500 20895 7 C8 -4.1368 9.1596 4.1122 C.2 1 FOYM -0.1500 20896 8 C9 -3.0731 9.3001 3.2237 C.2 1 FOYM -0.1500 20897 9 C10 -2.1500 8.2645 3.0694 C.2 1 FOYM -0.1500 20898 10 H6 -3.5041 6.0371 5.2749 H 1 FOYM 0.1500 20899 11 H7 -5.1176 7.8819 5.5377 H 1 FOYM 0.1500 20900 12 H8 -4.8565 9.9680 4.2309 H 1 FOYM 0.1500 20901 13 H9 -2.9645 10.2223 2.6551 H 1 FOYM 0.1500 20902 14 H10 -1.3195 8.4072 2.3804 H 1 FOYM 0.1500 20903 15 H11 -0.0347 4.7514 4.6609 H 1 FOYM 0.4500 20904 16 H21 -0.8989 5.9050 5.6224 H 1 FOYM 0.4500 20905 17 H12 -0.4117 4.7666 2.2723 H 1 FOYM 0.4500 20906 18 H22 -1.5657 5.8957 1.6436 H 1 FOYM 0.4500 20907@<TRIPOS>BOND 20908 1 1 16 1 20909 2 1 15 1 20910 3 1 3 am 20911 4 2 18 1 20912 5 2 17 1 20913 6 2 3 2 20914 7 3 4 1 20915 8 4 9 1 20916 9 4 5 2 20917 10 5 10 1 20918 11 5 6 1 20919 12 6 11 1 20920 13 6 7 2 20921 14 7 12 1 20922 15 7 8 1 20923 16 8 13 1 20924 17 8 9 2 20925 18 9 14 1 20926@<TRIPOS>SUBSTRUCTURE 20927 1 FOYM 1 20928@<TRIPOS>COMMENT 20929COMMENT BENZAMIDINIUM PYRUVATE 20930@<TRIPOS>MOLECULE 20931FOYNUC 20932 27 29 1 0 0 20933SMALL 20934USER_CHARGES 20935@<TRIPOS>ATOM 20936 1 O1 0.5929 2.7169 0.5926 O.3 1 UNCH -0.2800 20937 2 C2 -0.2209 2.0033 -0.2274 C.2 1 UNCH 0.2200 20938 3 C3 0.0577 2.2313 -1.5534 C.2 1 UNCH -0.1500 20939 4 C4 1.8879 3.8012 -2.5536 C.2 1 UNCH -0.1500 20940 5 C5 2.9065 4.6794 -2.1608 C.2 1 UNCH -0.1500 20941 6 C6 4.2771 5.9164 -0.4618 C.3 1 UNCH 0.1435 20942 7 C7 4.7409 5.8319 0.9915 C.3 1 UNCH 0.0000 20943 8 C8 3.5442 5.7850 1.9333 C.3 1 UNCH 0.0000 20944 9 C9 2.7125 4.5316 1.6726 C.3 1 UNCH 0.1435 20945 10 C10 2.4257 4.3075 0.2133 C.2 1 UNCH -0.1435 20946 11 C11 3.1868 4.9250 -0.8053 C.2 1 UNCH -0.1435 20947 12 C12 1.1327 3.1611 -1.5595 C.2 1 UNCH 0.0000 20948 13 C13 1.4242 3.4311 -0.2240 C.2 1 UNCH 0.1400 20949 14 N21 -1.1904 1.1691 0.4066 N.2 1 UNCH 0.9600 20950 15 O22 -1.9295 0.5208 -0.3472 O.3 1 UNCH -0.5200 20951 16 O23 -1.2237 1.1526 1.6433 O.2 1 UNCH -0.5200 20952 17 H13 -0.4431 1.7877 -2.4025 H 1 UNCH 0.1500 20953 18 H14 1.6933 3.6248 -3.6075 H 1 UNCH 0.1500 20954 19 H15 3.4899 5.1801 -2.9326 H 1 UNCH 0.1500 20955 20 H16 5.1426 5.7586 -1.1163 H 1 UNCH 0.0000 20956 21 H26 3.8909 6.9243 -0.6597 H 1 UNCH 0.0000 20957 22 H17 5.3563 4.9346 1.1352 H 1 UNCH 0.0000 20958 23 H27 5.3731 6.6956 1.2261 H 1 UNCH 0.0000 20959 24 H18 3.8827 5.7918 2.9754 H 1 UNCH 0.0000 20960 25 H28 2.9272 6.6810 1.7889 H 1 UNCH 0.0000 20961 26 H19 1.7726 4.6037 2.2323 H 1 UNCH 0.0000 20962 27 H29 3.2521 3.6539 2.0498 H 1 UNCH 0.0000 20963@<TRIPOS>BOND 20964 1 1 2 1 20965 2 1 13 1 20966 3 2 3 2 20967 4 2 14 1 20968 5 3 12 1 20969 6 3 17 1 20970 7 4 5 2 20971 8 4 12 1 20972 9 4 18 1 20973 10 5 11 1 20974 11 5 19 1 20975 12 6 7 1 20976 13 6 11 1 20977 14 6 20 1 20978 15 6 21 1 20979 16 7 8 1 20980 17 7 22 1 20981 18 7 23 1 20982 19 8 9 1 20983 20 8 24 1 20984 21 8 25 1 20985 22 9 10 1 20986 23 9 26 1 20987 24 9 27 1 20988 25 10 11 2 20989 26 10 13 1 20990 27 12 13 2 20991 28 14 15 1 20992 29 14 16 2 20993@<TRIPOS>SUBSTRUCTURE 20994 1 UNCH 1 20995@<TRIPOS>COMMENT 20996COMMENT 2-NITRO-6,7,8,9-TETRAHYDRONAPHTHO(1,2-B)FURAN (MUTAGENIC AG 20997@<TRIPOS>MOLECULE 20998FUCMIZ 20999 13 12 1 0 0 21000SMALL 21001USER_CHARGES 21002@<TRIPOS>ATOM 21003 1 CL1 2.8016 10.3139 2.4150 CL 1 FUCM -0.3701 21004 2 CL2 -0.4016 10.0818 1.8145 CL 1 FUCM -0.3701 21005 3 SI1 1.2269 9.0173 2.4334 SI 1 FUCM 1.2872 21006 4 N1 0.9563 8.3678 4.0053 N.3 1 FUCM -0.8870 21007 5 C1 0.0922 7.1926 4.1746 C.3 1 FUCM 0.2700 21008 6 C2 0.7665 9.2532 5.1621 C.3 1 FUCM 0.2700 21009 7 H11 -0.9684 7.4516 4.0702 H 1 FUCM 0.0000 21010 8 H12 0.2390 6.7303 5.1581 H 1 FUCM 0.0000 21011 9 H21 0.8799 8.7030 6.1040 H 1 FUCM 0.0000 21012 10 H22 1.5189 10.0503 5.1909 H 1 FUCM 0.0000 21013 11 H23 -0.2254 9.7208 5.1551 H 1 FUCM 0.0000 21014 12 H1 1.4819 7.9148 1.4776 H 1 FUCM -0.2000 21015 13 H2 0.3274 6.4135 3.4389 H 1 FUCM 0.0000 21016@<TRIPOS>BOND 21017 1 1 3 1 21018 2 2 3 1 21019 3 3 12 1 21020 4 3 4 1 21021 5 4 6 1 21022 6 4 5 1 21023 7 5 13 1 21024 8 5 8 1 21025 9 5 7 1 21026 10 6 11 1 21027 11 6 10 1 21028 12 6 9 1 21029@<TRIPOS>SUBSTRUCTURE 21030 1 FUCM 1 21031@<TRIPOS>COMMENT 21032COMMENT DICHLORO(DIMETHYLAMINO)SILANE (AT 94 DEG.K) 21033@<TRIPOS>MOLECULE 21034FUCMUL 21035 10 11 1 0 0 21036SMALL 21037USER_CHARGES 21038@<TRIPOS>ATOM 21039 1 S1 0.8343 1.6737 0.9612 S.3 1 UNCH -0.1090 21040 2 N1 -0.6751 4.0260 1.4873 N.2 1 UNCH -0.6371 21041 3 C1 -0.0178 3.1566 0.6684 C.2 1 UNCH 0.3680 21042 4 C2 1.1482 1.6028 -0.7395 C.2 1 UNCH 0.2281 21043 5 H2 1.7138 0.7797 -1.1588 H 1 UNCH 0.1500 21044 6 C1B 0.0177 3.4494 -0.6683 C.2 1 UNCH 0.3680 21045 7 C2B -1.1483 5.0032 0.7396 C.2 1 UNCH 0.2281 21046 8 N1B 0.6750 2.5800 -1.4872 N.2 1 UNCH -0.6371 21047 9 S1B -0.8344 4.9323 -0.9611 S.3 1 UNCH -0.1090 21048 10 H2B -1.7139 5.8263 1.1589 H 1 UNCH 0.1500 21049@<TRIPOS>BOND 21050 1 1 3 1 21051 2 1 4 1 21052 3 2 3 1 21053 4 2 7 2 21054 5 3 6 2 21055 6 4 5 1 21056 7 4 8 2 21057 8 6 8 1 21058 9 6 9 1 21059 10 7 9 1 21060 11 7 10 1 21061@<TRIPOS>SUBSTRUCTURE 21062 1 UNCH 1 21063@<TRIPOS>COMMENT 21064COMMENT THIAZOLO(5,4-D)THIAZOLE 21065@<TRIPOS>MOLECULE 21066FUCTIG01 21067 4 3 1 0 0 21068SMALL 21069USER_CHARGES 21070@<TRIPOS>ATOM 21071 1 O1 6.0035 1.2655 1.3334 O.2 1 FUCT -0.6867 21072 2 O2 5.1570 3.0749 0.5343 O.3 1 FUCT -0.6867 21073 3 O3 7.2750 2.9431 0.8889 O.3 1 FUCT -0.6867 21074 4 N1 6.1452 2.4278 0.9189 N.2 1 FUCT 1.0600 21075@<TRIPOS>BOND 21076 1 1 4 2 21077 2 2 4 1 21078 3 3 4 1 21079@<TRIPOS>SUBSTRUCTURE 21080 1 FUCT 1 21081@<TRIPOS>COMMENT 21082COMMENT (TRUNCATED TO NITRATE ANION) 21083@<TRIPOS>MOLECULE 21084FUCWIJ 21085 35 37 1 0 0 21086SMALL 21087USER_CHARGES 21088@<TRIPOS>ATOM 21089 1 N1 0.2819 -0.5120 2.0686 N.3 1 UNCH -0.4691 21090 2 C2 0.4186 -1.8509 1.7021 C.2 1 UNCH 0.4400 21091 3 N3 0.3131 -2.8999 2.4753 N.2 1 UNCH -0.5760 21092 4 C4 0.0475 -2.5235 3.7549 C.2 1 UNCH -0.0256 21093 5 C5 -0.1117 -1.2460 4.2568 C.2 1 UNCH 0.1412 21094 6 C6 0.0113 -0.1036 3.3707 C.2 1 UNCH 0.5860 21095 7 N7 -0.3897 -1.2516 5.5987 N.2 1 UNCH -0.5653 21096 8 C8 -0.3799 -2.5298 5.9202 C.2 1 UNCH 0.0365 21097 9 N9 -0.1295 -3.3409 4.8370 N.3 1 UNCH 0.0476 21098 10 C1 0.4521 0.5334 1.0695 C.3 1 UNCH 0.3691 21099 11 N6 -0.1320 1.0947 3.8296 N.2 1 UNCH -0.8500 21100 12 C1_ -0.1096 -4.7890 4.8800 C.3 1 UNCH 0.5356 21101 13 C2_ -1.2173 -5.4539 4.0634 C.3 1 UNCH 0.2800 21102 14 C3_ -0.6040 -6.8267 3.8407 C.3 1 UNCH 0.2800 21103 15 C4_ 0.8912 -6.5315 3.6961 C.3 1 UNCH 0.2800 21104 16 C5_ 1.3517 -6.4117 2.2417 C.3 1 UNCH 0.2800 21105 17 O4_ 1.1453 -5.2689 4.3652 O.3 1 UNCH -0.5600 21106 18 O2_ -2.4622 -5.5665 4.7611 O.3 1 UNCH -0.6800 21107 19 O3_ -0.8257 -7.6250 5.0169 O.3 1 UNCH -0.6800 21108 20 O5_ 0.5411 -5.5051 1.5016 O.3 1 UNCH -0.6800 21109 21 H21 0.6379 -1.9981 0.6309 H 1 UNCH 0.0600 21110 22 H81 -0.5497 -2.9244 6.9147 H 1 UNCH 0.1500 21111 23 H61 -0.3223 1.0110 4.8422 H 1 UNCH 0.4000 21112 24 H1_ -0.1727 -5.0837 5.9355 H 1 UNCH 0.0000 21113 25 H2_ -1.3979 -4.9577 3.1051 H 1 UNCH 0.0000 21114 26 H3_ -1.0390 -7.3712 2.9979 H 1 UNCH 0.0000 21115 27 H4_ 1.4996 -7.2887 4.2031 H 1 UNCH 0.0000 21116 28 H5_ 1.2945 -7.3855 1.7459 H 1 UNCH 0.0000 21117 29 H51_ 2.3854 -6.0548 2.1884 H 1 UNCH 0.0000 21118 30 H1 1.3236 1.1518 1.3100 H 1 UNCH 0.0000 21119 31 H2 -0.4348 1.1751 1.0289 H 1 UNCH 0.0000 21120 32 H3 0.6037 0.1238 0.0651 H 1 UNCH 0.0000 21121 33 H22 -2.8988 -4.6953 4.7074 H 1 UNCH 0.4000 21122 34 H32 -1.7625 -7.4662 5.2581 H 1 UNCH 0.4000 21123 35 H52 0.6846 -4.6139 1.8929 H 1 UNCH 0.4000 21124@<TRIPOS>BOND 21125 1 1 2 am 21126 2 1 6 am 21127 3 1 10 1 21128 4 2 3 2 21129 5 2 21 1 21130 6 3 4 1 21131 7 4 5 2 21132 8 4 9 1 21133 9 5 6 1 21134 10 5 7 1 21135 11 6 11 2 21136 12 7 8 2 21137 13 8 9 am 21138 14 8 22 1 21139 15 9 12 1 21140 16 10 30 1 21141 17 10 31 1 21142 18 10 32 1 21143 19 11 23 1 21144 20 12 13 1 21145 21 12 17 1 21146 22 12 24 1 21147 23 13 14 1 21148 24 13 18 1 21149 25 13 25 1 21150 26 14 15 1 21151 27 14 19 1 21152 28 14 26 1 21153 29 15 16 1 21154 30 15 17 1 21155 31 15 27 1 21156 32 16 20 1 21157 33 16 28 1 21158 34 16 29 1 21159 35 18 33 1 21160 36 19 34 1 21161 37 20 35 1 21162@<TRIPOS>SUBSTRUCTURE 21163 1 UNCH 1 21164@<TRIPOS>COMMENT 21165COMMENT N-6--DIDEHYDRO-1,6-DIHYDRO-1-METHYLADENOSINE TRIHYDRATE 21166@<TRIPOS>MOLECULE 21167FUCWOP 21168 25 27 1 0 0 21169SMALL 21170USER_CHARGES 21171@<TRIPOS>ATOM 21172 1 N1 3.2106 3.1271 3.1369 N.2 1 FUCW -0.6200 21173 2 C2 3.5531 2.9399 4.4207 C.2 1 FUCW 0.7200 21174 3 N2 4.3123 3.9168 5.0119 N.3 1 FUCW -0.9000 21175 4 N3 3.2255 1.8885 5.1761 N.2 1 FUCW -0.5670 21176 5 C4 2.4693 0.9946 4.5346 C.2 1 FUCW 0.1054 21177 6 C5 2.0273 1.0587 3.2273 C.2 1 FUCW 0.2272 21178 7 C6 2.4353 2.1953 2.5275 C.2 1 FUCW 0.6710 21179 8 N7 1.2643 -0.0507 2.9325 N.2 1 FUCW -0.5653 21180 9 C8 1.2479 -0.7664 4.0399 C.2 1 FUCW 0.0365 21181 10 N9 1.9678 -0.1703 5.0402 N.3 1 FUCW 0.0332 21182 11 N11 2.0779 2.4737 1.1469 N.2 1 FUCW -0.0830 21183 12 C12 1.3671 1.5941 0.3966 C.2 1 FUCW 0.2110 21184 13 C13 1.0309 1.8805 -0.9255 C.2 1 FUCW -0.1500 21185 14 C14 1.4258 3.0818 -1.4911 C.2 1 FUCW -0.1500 21186 15 C15 2.1516 3.9765 -0.7229 C.2 1 FUCW -0.1500 21187 16 C16 2.4674 3.6533 0.5938 C.2 1 FUCW 0.2110 21188 17 H21 4.7681 3.5997 5.8584 H 1 FUCW 0.4000 21189 18 H22 4.8587 4.4760 4.3747 H 1 FUCW 0.4000 21190 19 H8 0.7388 -1.7132 4.1815 H 1 FUCW 0.1500 21191 20 H9 2.1045 -0.5143 5.9816 H 1 FUCW 0.2700 21192 21 H12 1.0576 0.6468 0.8221 H 1 FUCW 0.1500 21193 22 H13 0.4608 1.1610 -1.5105 H 1 FUCW 0.1500 21194 23 H14 1.1694 3.3184 -2.5227 H 1 FUCW 0.1500 21195 24 H15 2.4719 4.9274 -1.1442 H 1 FUCW 0.1500 21196 25 H16 3.0322 4.3556 1.2023 H 1 FUCW 0.1500 21197@<TRIPOS>BOND 21198 1 1 7 1 21199 2 1 2 2 21200 3 2 4 am 21201 4 2 3 am 21202 5 3 18 1 21203 6 3 17 1 21204 7 4 5 2 21205 8 5 10 am 21206 9 5 6 1 21207 10 6 8 1 21208 11 6 7 2 21209 12 7 11 1 21210 13 8 9 2 21211 14 9 19 1 21212 15 9 10 am 21213 16 10 20 1 21214 17 11 16 2 21215 18 11 12 1 21216 19 12 21 1 21217 20 12 13 2 21218 21 13 22 1 21219 22 13 14 1 21220 23 14 23 1 21221 24 14 15 2 21222 25 15 24 1 21223 26 15 16 1 21224 27 16 25 1 21225@<TRIPOS>SUBSTRUCTURE 21226 1 FUCW 1 21227@<TRIPOS>COMMENT 21228COMMENT N-(2-AMINO-6-PURINYL)PYRIDINIUM CHLORIDE DIHYDRATE 21229@<TRIPOS>MOLECULE 21230FUDPOJ 21231 8 8 1 0 0 21232SMALL 21233USER_CHARGES 21234@<TRIPOS>ATOM 21235 1 O1 -0.7374 0.2698 1.9728 O.2 1 UNCH -0.5700 21236 2 O2 0.8399 -1.8010 3.4104 O.3 1 UNCH -0.5267 21237 3 C1 0.4730 0.2119 1.9746 C.2 1 UNCH 0.5412 21238 4 C2 1.3428 -0.7791 2.6388 C.2 1 UNCH 0.0911 21239 5 H2 -0.1317 -1.6989 3.4081 H 1 UNCH 0.4500 21240 6 C2G 1.3449 -0.7786 1.3123 C.2 1 UNCH 0.0911 21241 7 O2G 0.8443 -1.7999 0.5384 O.3 1 UNCH -0.5267 21242 8 H2G -0.1274 -1.6978 0.5378 H 1 UNCH 0.4500 21243@<TRIPOS>BOND 21244 1 1 3 2 21245 2 2 4 1 21246 3 2 5 1 21247 4 3 4 1 21248 5 3 6 1 21249 6 4 6 2 21250 7 6 7 1 21251 8 7 8 1 21252@<TRIPOS>SUBSTRUCTURE 21253 1 UNCH 1 21254@<TRIPOS>COMMENT 21255COMMENT 2,3-DIHYDROXYCYCLOPROPEN-1-ONE (AT 135 DEG.K) DELTIC ACID 21256@<TRIPOS>MOLECULE 21257FUDXUX 21258 12 11 1 0 0 21259SMALL 21260USER_CHARGES 21261@<TRIPOS>ATOM 21262 1 N1 1.5784 1.1856 1.9529 N.1 1 CHGB -0.5571 21263 2 N2 1.1344 4.5865 1.7378 N.3 1 CHGB -0.9060 21264 3 C1 1.8951 2.2489 1.6194 C.1 1 CHGB 0.3571 21265 4 C2 2.2041 3.6364 1.2504 C.3 1 CHGB 0.7030 21266 5 C3 1.0652 4.7550 3.2174 C.3 1 CHGB 0.5030 21267 6 H28 1.2862 5.5067 1.3048 H 1 CHGB 0.4500 21268 7 H29 0.2179 4.2600 1.3971 H 1 CHGB 0.4500 21269 8 H21 2.2340 3.7530 0.1630 H 1 CHGB 0.0000 21270 9 H22 3.1549 3.9775 1.6704 H 1 CHGB 0.0000 21271 10 H31 0.2930 5.5001 3.4220 H 1 CHGB 0.0000 21272 11 H32 0.7969 3.7978 3.6693 H 1 CHGB 0.0000 21273 12 H33 2.0380 5.1065 3.5687 H 1 CHGB 0.0000 21274@<TRIPOS>BOND 21275 1 1 3 3 21276 2 2 4 1 21277 3 2 5 1 21278 4 2 6 1 21279 5 2 7 1 21280 6 3 4 1 21281 7 4 8 1 21282 8 4 9 1 21283 9 5 10 1 21284 10 5 11 1 21285 11 5 12 1 21286@<TRIPOS>SUBSTRUCTURE 21287 1 CHGB 1 21288@<TRIPOS>COMMENT 21289COMMENT N-METHYLAMINOACETONITRILE HYDROCHLORIDE (CYANOMETHYL)METHYL 21290@<TRIPOS>MOLECULE 21291FUFDIT 21292 20 20 1 0 0 21293SMALL 21294USER_CHARGES 21295@<TRIPOS>ATOM 21296 1 N1 6.5100 0.5188 1.4080 N.3 1 UNCH -0.7301 21297 2 C2 5.7471 -0.4972 1.8799 C.2 1 UNCH 0.6900 21298 3 N3 5.5056 -0.5230 3.2187 N.3 1 UNCH -0.4900 21299 4 C4 5.7081 0.5342 4.0693 C.2 1 UNCH 0.5690 21300 5 C5 6.8400 1.4966 3.6858 C.3 1 UNCH 0.3410 21301 6 C6 6.7579 1.7186 2.1641 C.3 1 UNCH 0.5801 21302 7 O2 5.2765 -1.3349 1.1192 O.2 1 UNCH -0.5700 21303 8 C7 8.1690 0.8346 4.0680 C.3 1 UNCH 0.0000 21304 9 O4 5.0119 0.6758 5.0737 O.2 1 UNCH -0.5700 21305 10 O5 6.7775 2.7365 4.3924 O.3 1 UNCH -0.6800 21306 11 O6 5.7898 2.7181 1.7893 O.3 1 UNCH -0.2800 21307 12 O8 4.4632 2.2388 2.1582 O.3 1 UNCH -0.4000 21308 13 H1 6.5755 0.5644 0.4001 H 1 UNCH 0.3700 21309 14 H3 4.7771 -1.1661 3.4956 H 1 UNCH 0.3700 21310 15 H6 7.7137 2.1171 1.8058 H 1 UNCH 0.0000 21311 16 H71 8.3217 -0.1262 3.5657 H 1 UNCH 0.0000 21312 17 H72 8.2119 0.6564 5.1492 H 1 UNCH 0.0000 21313 18 H73 9.0135 1.4903 3.8268 H 1 UNCH 0.0000 21314 19 H5 5.8562 3.0520 4.3002 H 1 UNCH 0.4000 21315 20 H8 4.1138 2.1613 1.2498 H 1 UNCH 0.4000 21316@<TRIPOS>BOND 21317 1 1 2 am 21318 2 1 6 1 21319 3 1 13 1 21320 4 2 3 am 21321 5 2 7 2 21322 6 3 4 am 21323 7 3 14 1 21324 8 4 5 1 21325 9 4 9 2 21326 10 5 6 1 21327 11 5 8 1 21328 12 5 10 1 21329 13 6 11 1 21330 14 6 15 1 21331 15 8 16 1 21332 16 8 17 1 21333 17 8 18 1 21334 18 10 19 1 21335 19 11 12 1 21336 20 12 20 1 21337@<TRIPOS>SUBSTRUCTURE 21338 1 UNCH 1 21339@<TRIPOS>COMMENT 21340COMMENT 6-HYDROPEROXY-5-HYDROXYTHYMINE HEMIHYDRATE 5,6-DIHYDRO-6-HY 21341@<TRIPOS>MOLECULE 21342FUGWIN 21343 32 34 1 0 0 21344SMALL 21345USER_CHARGES 21346@<TRIPOS>ATOM 21347 1 O1 8.4542 16.9325 -3.4747 O.3 1 FUGW -0.5600 21348 2 O2 8.8923 19.7795 -2.1545 O.3 1 FUGW -0.6800 21349 3 N1 6.6918 19.2057 -5.7327 N.2 1 FUGW -0.7068 21350 4 O3 6.7714 15.0810 -2.2503 O.3 1 FUGW -0.6800 21351 5 N2 4.2178 15.3840 -6.0617 N.2 1 FUGW -0.6200 21352 6 N3 5.9910 15.8530 -4.5518 N.2 1 FUGW -0.1250 21353 7 N4 5.6655 18.7347 -6.4745 N.3 1 FUGW 0.2996 21354 8 N5 3.4630 16.9036 -7.6675 N.3 1 FUGW -0.9000 21355 9 C1 5.0457 15.0660 -5.0459 C.2 1 FUGW 0.5210 21356 10 C2 5.2997 17.4541 -6.1584 C.2 1 FUGW -0.1516 21357 11 C3 6.1393 17.0927 -5.1205 C.2 1 FUGW 0.3070 21358 12 C4 8.3789 16.9159 -2.0341 C.3 1 FUGW 0.2800 21359 13 C5 7.7544 19.0868 -2.6705 C.3 1 FUGW 0.2800 21360 14 C6 4.3267 16.5953 -6.6461 C.2 1 FUGW 0.4100 21361 15 C7 6.9941 18.1930 -4.9087 C.2 1 FUGW 0.1078 21362 16 C8 8.1188 18.2756 -3.9250 C.3 1 FUGW 0.4610 21363 17 C9 7.9729 15.5180 -1.5723 C.3 1 FUGW 0.2800 21364 18 C10 7.3836 18.0074 -1.6759 C.3 1 FUGW 0.0000 21365 19 H1 9.3741 17.1565 -1.6406 H 1 FUGW 0.0000 21366 20 H2 6.3538 17.6774 -1.8543 H 1 FUGW 0.0000 21367 21 H3 4.9264 14.0896 -4.5880 H 1 FUGW 0.1500 21368 22 H4 6.9533 19.8181 -2.8163 H 1 FUGW 0.0000 21369 23 H5 8.7535 14.7936 -1.8245 H 1 FUGW 0.0000 21370 24 H6 9.0103 18.6805 -4.4178 H 1 FUGW 0.0000 21371 25 H7 7.4822 18.3160 -0.6309 H 1 FUGW 0.0000 21372 26 H8 7.7959 15.5004 -0.4922 H 1 FUGW 0.0000 21373 27 H9 2.9256 16.1053 -7.9958 H 1 FUGW 0.4000 21374 28 H10 3.7409 17.5551 -8.3879 H 1 FUGW 0.4000 21375 29 H11 6.5637 15.5538 -3.7497 H 1 FUGW 0.4570 21376 30 H12 5.2555 19.3459 -7.1762 H 1 FUGW 0.2700 21377 31 H13 6.4637 14.3301 -1.6940 H 1 FUGW 0.4000 21378 32 H14 9.0596 20.5543 -2.7234 H 1 FUGW 0.4000 21379@<TRIPOS>BOND 21380 1 1 16 1 21381 2 1 12 1 21382 3 2 32 1 21383 4 2 13 1 21384 5 3 15 2 21385 6 3 7 1 21386 7 4 31 1 21387 8 4 17 1 21388 9 5 14 1 21389 10 5 9 2 21390 11 6 29 1 21391 12 6 11 2 21392 13 6 9 am 21393 14 7 30 1 21394 15 7 10 1 21395 16 8 28 1 21396 17 8 27 1 21397 18 8 14 1 21398 19 9 21 1 21399 20 10 14 2 21400 21 10 11 1 21401 22 11 15 1 21402 23 12 19 1 21403 24 12 18 1 21404 25 12 17 1 21405 26 13 22 1 21406 27 13 18 1 21407 28 13 16 1 21408 29 15 16 1 21409 30 16 24 1 21410 31 17 26 1 21411 32 17 23 1 21412 33 18 25 1 21413 34 18 20 1 21414@<TRIPOS>SUBSTRUCTURE 21415 1 FUGW 1 21416@<TRIPOS>COMMENT 21417COMMENT (S)-1-C-(7-AMINO-1H-PYRAZOLO(4,3-D)PYRIMIDIN-3-YL)-1,4-ANHY 21418@<TRIPOS>MOLECULE 21419FUHFAP 21420 12 11 1 0 0 21421SMALL 21422USER_CHARGES 21423@<TRIPOS>ATOM 21424 1 N1 0.5343 1.3693 2.1428 N.3 1 FUHF -0.5600 21425 2 O1 -0.7691 0.7250 2.2224 O.3 1 FUHF -0.1800 21426 3 C1 -1.7573 1.7417 2.3431 C.3 1 FUHF 0.2800 21427 4 H1 -1.7456 2.3947 1.4644 H 1 FUHF 0.0000 21428 5 H2 -2.7376 1.2615 2.4067 H 1 FUHF 0.0000 21429 6 H3 -1.5963 2.3274 3.2539 H 1 FUHF 0.0000 21430 7 O1B 1.1745 0.8948 0.9241 O.3 1 FUHF -0.1800 21431 8 C1B 1.5344 2.0294 0.1443 C.3 1 FUHF 0.2800 21432 9 H1B 2.2405 2.6628 0.6909 H 1 FUHF 0.0000 21433 10 H2B 2.0188 1.6772 -0.7705 H 1 FUHF 0.0000 21434 11 H3B 0.6440 2.6036 -0.1318 H 1 FUHF 0.0000 21435 12 H4 1.0555 0.8514 2.8553 H 1 FUHF 0.3600 21436@<TRIPOS>BOND 21437 1 1 12 1 21438 2 1 7 1 21439 3 1 2 1 21440 4 2 3 1 21441 5 3 6 1 21442 6 3 5 1 21443 7 3 4 1 21444 8 7 8 1 21445 9 8 11 1 21446 10 8 10 1 21447 11 8 9 1 21448@<TRIPOS>SUBSTRUCTURE 21449 1 FUHF 1 21450@<TRIPOS>COMMENT 21451COMMENT N,N-DIMETHOXYAMINE (AT -120 DEG.C) 21452@<TRIPOS>MOLECULE 21453FUHSEG 21454 19 19 1 0 0 21455SMALL 21456USER_CHARGES 21457@<TRIPOS>ATOM 21458 1 O1 2.4803 4.6745 2.5616 O.3 1 UNCH -0.5200 21459 2 O2 0.3153 5.0071 2.6290 O.2 1 UNCH -0.5200 21460 3 N1 2.9189 1.4497 1.4574 N.1 1 UNCH -0.5571 21461 4 N2 1.3194 4.3948 2.2358 N.2 1 UNCH 0.8356 21462 5 C1 2.1198 2.2914 1.4135 C.1 1 UNCH 0.4921 21463 6 C2 1.1210 3.2865 1.3231 C.2 1 UNCH 0.2694 21464 7 C3 0.0281 3.2952 0.5418 C.2 1 UNCH -0.1784 21465 8 C4 -0.3316 2.2346 -0.4074 C.2 1 UNCH 0.0284 21466 9 C5 0.5275 1.8453 -1.4427 C.2 1 UNCH -0.1500 21467 10 C6 0.1438 0.8426 -2.3362 C.2 1 UNCH -0.1500 21468 11 C7 -1.1019 0.2314 -2.2091 C.2 1 UNCH -0.1500 21469 12 C8 -1.9688 0.6244 -1.1917 C.2 1 UNCH -0.1500 21470 13 C9 -1.5877 1.6258 -0.2963 C.2 1 UNCH -0.1500 21471 14 H3 -0.6926 4.1110 0.5892 H 1 UNCH 0.1500 21472 15 H5 1.5001 2.3136 -1.5772 H 1 UNCH 0.1500 21473 16 H6 0.8176 0.5392 -3.1341 H 1 UNCH 0.1500 21474 17 H7 -1.3982 -0.5494 -2.9055 H 1 UNCH 0.1500 21475 18 H8 -2.9427 0.1505 -1.0957 H 1 UNCH 0.1500 21476 19 H9 -2.2814 1.9180 0.4897 H 1 UNCH 0.1500 21477@<TRIPOS>BOND 21478 1 1 4 1 21479 2 2 4 2 21480 3 3 5 3 21481 4 4 6 1 21482 5 5 6 1 21483 6 6 7 2 21484 7 7 8 1 21485 8 7 14 1 21486 9 8 9 2 21487 10 8 13 1 21488 11 9 10 1 21489 12 9 15 1 21490 13 10 11 2 21491 14 10 16 1 21492 15 11 12 1 21493 16 11 17 1 21494 17 12 13 2 21495 18 12 18 1 21496 19 13 19 1 21497@<TRIPOS>SUBSTRUCTURE 21498 1 UNCH 1 21499@<TRIPOS>COMMENT 21500COMMENT 1-CYANO-1-NITRO-2-PHENYLETHENE 21501@<TRIPOS>MOLECULE 21502FULRAF 21503 33 34 1 0 0 21504SMALL 21505USER_CHARGES 21506@<TRIPOS>ATOM 21507 1 N1 5.2335 4.8538 8.8573 N.3 1 FULR 0.3140 21508 2 N2 4.3052 4.5460 7.9173 N.2 1 FULR -0.7068 21509 3 C3 4.9608 3.6535 7.1738 C.2 1 FULR 0.4400 21510 4 N4 6.2223 3.3461 7.6035 N.2 1 FULR -0.5653 21511 5 C5 6.3762 4.1108 8.6621 C.2 1 FULR 0.2705 21512 6 C6 4.3310 3.1051 5.9593 C.2 1 FULR 0.7848 21513 7 N7 3.1625 3.6016 5.6055 N.2 1 FULR -0.7544 21514 8 N8 4.9843 2.1680 5.3085 N.3 1 FULR -0.7544 21515 9 N9 7.4787 4.2143 9.4185 N.3 1 FULR -0.8840 21516 10 C1_ 5.0011 5.9501 9.7923 C.3 1 FULR 0.5356 21517 11 C2_ 5.4900 7.2878 9.2387 C.3 1 FULR 0.2800 21518 12 C3_ 4.2631 7.7980 8.5004 C.3 1 FULR 0.2800 21519 13 C4_ 3.1106 7.2908 9.3681 C.3 1 FULR 0.2800 21520 14 C5_ 1.8352 6.9842 8.5679 C.3 1 FULR 0.2800 21521 15 O1_ 3.5676 6.0757 10.0091 O.3 1 FULR -0.5600 21522 16 O2_ 5.8205 8.1850 10.3098 O.3 1 FULR -0.6800 21523 17 O3_ 4.2826 9.2126 8.3590 O.3 1 FULR -0.6800 21524 18 O5_ 2.0417 5.8898 7.6601 O.3 1 FULR -0.6800 21525 19 H71 2.6473 3.3006 4.7934 H 1 FULR 0.4500 21526 20 H72 2.7620 4.3456 6.1868 H 1 FULR 0.4500 21527 21 H81 5.8881 1.8781 5.6781 H 1 FULR 0.4500 21528 22 H82 4.6334 1.7390 4.4659 H 1 FULR 0.4500 21529 23 H91 8.2020 3.5131 9.2615 H 1 FULR 0.4000 21530 24 H92 7.4354 4.4744 10.4013 H 1 FULR 0.4000 21531 25 H1_ 5.4606 5.6810 10.7483 H 1 FULR 0.0000 21532 26 H2_ 6.3737 7.2062 8.5976 H 1 FULR 0.0000 21533 27 H3_ 4.2262 7.3588 7.4976 H 1 FULR 0.0000 21534 28 H4_ 2.8676 8.0143 10.1554 H 1 FULR 0.0000 21535 29 H51_ 1.5024 7.8542 7.9947 H 1 FULR 0.0000 21536 30 H52_ 1.0321 6.6804 9.2469 H 1 FULR 0.0000 21537 31 H21_ 6.2446 8.9652 9.9011 H 1 FULR 0.4000 21538 32 H31_ 4.2295 9.6057 9.2510 H 1 FULR 0.4000 21539 33 H50 2.5614 5.2463 8.1929 H 1 FULR 0.4000 21540@<TRIPOS>BOND 21541 1 1 10 1 21542 2 1 5 am 21543 3 1 2 1 21544 4 2 3 2 21545 5 3 6 1 21546 6 3 4 am 21547 7 4 5 2 21548 8 5 9 am 21549 9 6 8 am 21550 10 6 7 2 21551 11 7 20 1 21552 12 7 19 1 21553 13 8 22 1 21554 14 8 21 1 21555 15 9 24 1 21556 16 9 23 1 21557 17 10 25 1 21558 18 10 15 1 21559 19 10 11 1 21560 20 11 26 1 21561 21 11 16 1 21562 22 11 12 1 21563 23 12 27 1 21564 24 12 17 1 21565 25 12 13 1 21566 26 13 28 1 21567 27 13 15 1 21568 28 13 14 1 21569 29 14 30 1 21570 30 14 29 1 21571 31 14 18 1 21572 32 16 31 1 21573 33 17 32 1 21574 34 18 33 1 21575@<TRIPOS>SUBSTRUCTURE 21576 1 FULR 1 21577@<TRIPOS>COMMENT 21578COMMENT 5-AMINO-1-BETA-D-RIBOFURANOSYL-1,2,4-TRIAZOLE-3-CARBOXAMIDI 21579@<TRIPOS>MOLECULE 21580FUNSIQ 21581 19 18 1 0 0 21582SMALL 21583USER_CHARGES 21584@<TRIPOS>ATOM 21585 1 S1 12.1970 1.5314 3.3090 S.1 1 FUNS 1.3448 21586 2 O1 10.7916 3.6871 1.5975 O.2 1 FUNS -0.5700 21587 3 O2 9.1554 3.9561 3.1574 O.3 1 FUNS -0.4300 21588 4 O3 9.0517 0.6176 4.2725 O.3 1 FUNS -0.5200 21589 5 O4 9.2752 0.8174 2.1072 O.2 1 FUNS -0.5200 21590 6 O5 12.3007 1.0566 1.9341 O.2 1 FUNS -0.8167 21591 7 O6 12.2796 0.4719 4.3162 O.2 1 FUNS -0.8167 21592 8 O7 13.0440 2.6835 3.6283 O.3 1 FUNS -0.8167 21593 9 N1 9.6124 1.0975 3.2695 N.2 1 FUNS 0.7998 21594 10 C1 10.2565 3.3054 2.6284 C.2 1 FUNS 0.6590 21595 11 C2 10.5979 2.1611 3.5083 C.3 1 FUNS 0.4064 21596 12 C3 8.7104 5.0806 2.3885 C.3 1 FUNS 0.2800 21597 13 C4 7.5003 5.6763 3.0813 C.3 1 FUNS 0.0000 21598 14 H1 10.5142 2.4812 4.5543 H 1 FUNS 0.0000 21599 15 H2 8.4341 4.7537 1.3798 H 1 FUNS 0.0000 21600 16 H3 9.5087 5.8289 2.3315 H 1 FUNS 0.0000 21601 17 H4 7.1218 6.5416 2.5302 H 1 FUNS 0.0000 21602 18 H5 7.7541 5.9886 4.0997 H 1 FUNS 0.0000 21603 19 H6 6.7004 4.9333 3.1663 H 1 FUNS 0.0000 21604@<TRIPOS>BOND 21605 1 1 6 2 21606 2 1 7 2 21607 3 1 8 1 21608 4 1 11 1 21609 5 2 10 2 21610 6 3 10 1 21611 7 3 12 1 21612 8 4 9 1 21613 9 5 9 2 21614 10 9 11 1 21615 11 10 11 1 21616 12 11 14 1 21617 13 12 13 1 21618 14 12 15 1 21619 15 12 16 1 21620 16 13 17 1 21621 17 13 18 1 21622 18 13 19 1 21623@<TRIPOS>SUBSTRUCTURE 21624 1 FUNS 1 21625@<TRIPOS>COMMENT 21626COMMENT SODIUM ETHYL NITROSULFOACETATE MONOHYDRATE 21627@<TRIPOS>MOLECULE 21628FUNXOB 21629 25 26 1 0 0 21630SMALL 21631USER_CHARGES 21632@<TRIPOS>ATOM 21633 1 O1 11.1267 0.1017 1.4270 O.3 1 UNCH -0.2800 21634 2 C1 9.9583 0.7921 1.4785 C.2 1 UNCH -0.0100 21635 3 C2 10.1311 2.0923 1.0448 C.2 1 UNCH -0.0860 21636 4 C3 11.5214 2.1969 0.7396 C.2 1 UNCH -0.1500 21637 5 C4 12.0743 0.9622 0.9784 C.2 1 UNCH -0.0100 21638 6 C5 9.1383 3.1530 0.9637 C.2 1 UNCH 0.5698 21639 7 O2 9.4647 4.3346 0.8815 O.2 1 UNCH -0.5700 21640 8 C6 7.6907 2.8244 0.9945 C.2 1 UNCH 0.0862 21641 9 C7 6.8410 3.6263 1.7654 C.2 1 UNCH -0.1500 21642 10 C8 5.4675 3.3615 1.8098 C.2 1 UNCH -0.1500 21643 11 C9 4.9346 2.3030 1.0727 C.2 1 UNCH 0.0825 21644 12 C10 5.7840 1.5191 0.2855 C.2 1 UNCH -0.1500 21645 13 C11 7.1562 1.7787 0.2359 C.2 1 UNCH -0.1500 21646 14 O3 3.6182 1.9367 1.0276 O.3 1 UNCH -0.3625 21647 15 C12 2.7063 2.7138 1.7941 C.3 1 UNCH 0.2800 21648 16 H1 9.1128 0.2270 1.8474 H 1 UNCH 0.1500 21649 17 H2 12.0433 3.0766 0.3869 H 1 UNCH 0.1500 21650 18 H3 13.0731 0.5572 0.8910 H 1 UNCH 0.1500 21651 19 H4 7.2459 4.4620 2.3337 H 1 UNCH 0.1500 21652 20 H5 4.8445 4.0036 2.4240 H 1 UNCH 0.1500 21653 21 H6 5.3681 0.7039 -0.3030 H 1 UNCH 0.1500 21654 22 H7 7.7849 1.1717 -0.4105 H 1 UNCH 0.1500 21655 23 H8 2.9381 2.6538 2.8626 H 1 UNCH 0.0000 21656 24 H9 2.6877 3.7533 1.4505 H 1 UNCH 0.0000 21657 25 H10 1.7055 2.2965 1.6467 H 1 UNCH 0.0000 21658@<TRIPOS>BOND 21659 1 1 2 1 21660 2 1 5 1 21661 3 2 3 2 21662 4 2 16 1 21663 5 3 4 1 21664 6 3 6 1 21665 7 4 5 2 21666 8 4 17 1 21667 9 5 18 1 21668 10 6 7 2 21669 11 6 8 1 21670 12 8 9 2 21671 13 8 13 1 21672 14 9 10 1 21673 15 9 19 1 21674 16 10 11 2 21675 17 10 20 1 21676 18 11 12 1 21677 19 11 14 1 21678 20 12 13 2 21679 21 12 21 1 21680 22 13 22 1 21681 23 14 15 1 21682 24 15 23 1 21683 25 15 24 1 21684 26 15 25 1 21685@<TRIPOS>SUBSTRUCTURE 21686 1 UNCH 1 21687@<TRIPOS>COMMENT 21688COMMENT 3-(4-METHOXYBENZOYL)FURAN 21689@<TRIPOS>MOLECULE 21690FUPJUV 21691 30 31 1 0 0 21692SMALL 21693USER_CHARGES 21694@<TRIPOS>ATOM 21695 1 N1 2.1080 1.7115 6.0307 N.2 1 FUPJ 1.0910 21696 2 O1 2.9804 1.7115 6.9387 O.3 1 FUPJ -0.6330 21697 3 N2 2.4263 1.7115 4.7636 N.2 1 FUPJ -0.7940 21698 4 N3 1.2448 1.7115 4.0931 N.3 1 FUPJ 0.5606 21699 5 C1 0.1858 1.7115 4.9737 C.2 1 FUPJ -0.1516 21700 6 C2 -1.2073 1.7115 4.8252 C.2 1 FUPJ -0.1500 21701 7 C3 -1.9739 1.7115 5.9991 C.2 1 FUPJ -0.1500 21702 8 C4 -1.3761 1.7115 7.2640 C.2 1 FUPJ -0.1500 21703 9 C5 0.0156 1.7115 7.4034 C.2 1 FUPJ -0.1500 21704 10 C6 0.7696 1.7115 6.2248 C.2 1 FUPJ -0.0820 21705 11 C7 1.1973 1.7115 2.6796 C.2 1 FUPJ 0.7290 21706 12 O2 0.1316 1.7115 2.0823 O.2 1 FUPJ -0.5700 21707 13 O3 2.4514 1.7115 2.1633 O.3 1 FUPJ -0.4300 21708 14 C8 2.6602 1.7115 0.7298 C.3 1 FUPJ 0.2800 21709 15 C9 4.1859 1.7115 0.5543 C.3 1 FUPJ 0.0000 21710 16 C10 2.0908 0.4420 0.0873 C.3 1 FUPJ 0.0000 21711 17 H1 -1.6865 1.7115 3.8496 H 1 FUPJ 0.1500 21712 18 H2 -3.0604 1.7115 5.9234 H 1 FUPJ 0.1500 21713 19 H3 -2.0035 1.7115 8.1536 H 1 FUPJ 0.1500 21714 20 H4 0.4849 1.7115 8.3835 H 1 FUPJ 0.1500 21715 21 H5 2.3820 0.3631 -0.9656 H 1 FUPJ 0.0000 21716 22 H6 2.4430 -0.4519 0.6143 H 1 FUPJ 0.0000 21717 23 H7 0.9976 0.4194 0.1278 H 1 FUPJ 0.0000 21718 24 H8 4.6334 2.5891 1.0354 H 1 FUPJ 0.0000 21719 25 H9 4.4741 1.7115 -0.5021 H 1 FUPJ 0.0000 21720 26 C10C 2.0908 2.9810 0.0873 C.3 1 FUPJ 0.0000 21721 27 H8C 4.6334 0.8339 1.0354 H 1 FUPJ 0.0000 21722 28 H5C 2.3820 3.0599 -0.9656 H 1 FUPJ 0.0000 21723 29 H6C 2.4430 3.8749 0.6143 H 1 FUPJ 0.0000 21724 30 H7C 0.9976 3.0036 0.1278 H 1 FUPJ 0.0000 21725@<TRIPOS>BOND 21726 1 1 10 1 21727 2 1 3 2 21728 3 1 2 1 21729 4 3 4 1 21730 5 4 11 am 21731 6 4 5 1 21732 7 5 10 1 21733 8 5 6 2 21734 9 6 17 1 21735 10 6 7 1 21736 11 7 18 1 21737 12 7 8 2 21738 13 8 19 1 21739 14 8 9 1 21740 15 9 20 1 21741 16 9 10 2 21742 17 11 13 1 21743 18 11 12 2 21744 19 13 14 1 21745 20 14 26 1 21746 21 14 16 1 21747 22 14 15 1 21748 23 15 27 1 21749 24 15 25 1 21750 25 15 24 1 21751 26 16 23 1 21752 27 16 22 1 21753 28 16 21 1 21754 29 26 30 1 21755 30 26 29 1 21756 31 26 28 1 21757@<TRIPOS>SUBSTRUCTURE 21758 1 FUPJ 1 21759@<TRIPOS>COMMENT 21760COMMENT 1H-BENZOTRIAZOLE-1-CARBOXYLIC ACID 1,1-DIMETHYLETHYL ESTER 21761@<TRIPOS>MOLECULE 21762FUPKIK 21763 21 22 1 0 0 21764SMALL 21765USER_CHARGES 21766@<TRIPOS>ATOM 21767 1 N1 3.5471 3.2248 0.0738 N.2 1 UNCH -0.2272 21768 2 N2 2.4104 2.5409 0.1434 N.2 1 UNCH -0.4180 21769 3 N3 2.6851 1.3892 0.7723 N.3 1 UNCH 0.7086 21770 4 C1 4.7752 0.2326 1.6466 C.2 1 UNCH -0.1500 21771 5 C2 6.1446 0.4887 1.7828 C.2 1 UNCH -0.1500 21772 6 C3 6.7068 1.6946 1.3517 C.2 1 UNCH -0.1500 21773 7 C4 5.9149 2.6908 0.7640 C.2 1 UNCH -0.1500 21774 8 C5 4.5419 2.4506 0.6180 C.2 1 UNCH 0.2272 21775 9 C6 4.0107 1.2453 1.0610 C.2 1 UNCH -0.1516 21776 10 O1 1.7069 0.4318 0.8821 O.3 1 UNCH -0.3227 21777 11 S1 0.8284 0.5216 2.2412 S.1 1 UNCH 1.3785 21778 12 O2 1.5803 1.1960 3.2786 O.2 1 UNCH -0.6500 21779 13 O3 0.2418 -0.7826 2.4741 O.2 1 UNCH -0.6500 21780 14 C7 -0.4546 1.6070 1.6538 C.3 1 UNCH 0.1052 21781 15 H1 4.3351 -0.6983 1.9897 H 1 UNCH 0.1500 21782 16 H2 6.7846 -0.2655 2.2385 H 1 UNCH 0.1500 21783 17 H3 7.7748 1.8636 1.4739 H 1 UNCH 0.1500 21784 18 H4 6.3499 3.6252 0.4258 H 1 UNCH 0.1500 21785 19 H5 -1.2089 1.6887 2.4396 H 1 UNCH 0.0000 21786 20 H6 -0.0333 2.5912 1.4472 H 1 UNCH 0.0000 21787 21 H7 -0.8997 1.1737 0.7563 H 1 UNCH 0.0000 21788@<TRIPOS>BOND 21789 1 1 2 2 21790 2 1 8 1 21791 3 2 3 1 21792 4 3 9 1 21793 5 3 10 1 21794 6 4 5 2 21795 7 4 9 1 21796 8 4 15 1 21797 9 5 6 1 21798 10 5 16 1 21799 11 6 7 2 21800 12 6 17 1 21801 13 7 8 1 21802 14 7 18 1 21803 15 8 9 2 21804 16 10 11 1 21805 17 11 12 2 21806 18 11 13 2 21807 19 11 14 1 21808 20 14 19 1 21809 21 14 20 1 21810 22 14 21 1 21811@<TRIPOS>SUBSTRUCTURE 21812 1 UNCH 1 21813@<TRIPOS>COMMENT 21814COMMENT 1-((METHYLSULFONYL)OXY)BENZOTRIAZOLE 21815@<TRIPOS>MOLECULE 21816FUPKOQ 21817 32 34 1 0 0 21818SMALL 21819USER_CHARGES 21820@<TRIPOS>ATOM 21821 1 N1 5.8431 3.1512 3.7586 N.3 1 FUPK 0.5606 21822 2 N2 4.9532 2.7379 2.8247 N.2 1 FUPK -0.7940 21823 3 N3 4.1165 1.9559 3.4599 N.2 1 FUPK 1.0910 21824 4 C1 4.4307 1.8248 4.7682 C.2 1 FUPK -0.0820 21825 5 C2 5.5569 2.5936 4.9843 C.2 1 FUPK -0.1516 21826 6 C3 6.1459 2.6741 6.2527 C.2 1 FUPK -0.1500 21827 7 C4 5.5417 1.9411 7.2838 C.2 1 FUPK -0.1500 21828 8 C5 4.4005 1.1638 7.0582 C.2 1 FUPK -0.1500 21829 9 C6 3.8182 1.0894 5.7885 C.2 1 FUPK -0.1500 21830 10 O1 3.1509 1.3985 2.8756 O.3 1 FUPK -0.6330 21831 11 C7 6.8914 4.0171 3.4359 C.2 1 FUPK 0.5790 21832 12 O2 7.7253 4.3753 4.2533 O.2 1 FUPK -0.5700 21833 13 C8 6.8669 4.4639 2.0004 C.2 1 FUPK 0.5360 21834 14 C9 6.0139 5.5856 1.6315 C.2 1 FUPK 0.1412 21835 15 C10 5.8673 6.0929 0.3532 C.2 1 FUPK -0.1100 21836 16 S1 4.7614 7.3994 0.3617 S.3 1 FUPK -0.0800 21837 17 C11 4.5492 7.1988 2.0517 C.2 1 FUPK 0.4621 21838 18 N4 5.2525 6.2390 2.5984 N.2 1 FUPK -0.5653 21839 19 N5 3.7271 7.9946 2.7534 N.3 1 FUPK -0.8840 21840 20 N6 7.5987 3.9030 1.0778 N.2 1 FUPK -0.5130 21841 21 O3 8.3500 2.8406 1.6058 O.3 1 FUPK -0.2170 21842 22 C12 9.1228 2.2694 0.5553 C.3 1 FUPK 0.2800 21843 23 H1 7.0318 3.2750 6.4424 H 1 FUPK 0.1500 21844 24 H2 5.9717 1.9791 8.2837 H 1 FUPK 0.1500 21845 25 H3 3.9586 0.6083 7.8835 H 1 FUPK 0.1500 21846 26 H4 2.9320 0.4872 5.6080 H 1 FUPK 0.1500 21847 27 H5 6.3422 5.7607 -0.5596 H 1 FUPK 0.1500 21848 28 H6 3.5049 8.8999 2.3570 H 1 FUPK 0.4000 21849 29 H7 3.8879 8.0158 3.7540 H 1 FUPK 0.4000 21850 30 H8 8.4660 1.8818 -0.2294 H 1 FUPK 0.0000 21851 31 H9 9.7074 1.4426 0.9670 H 1 FUPK 0.0000 21852 32 H10 9.8080 3.0153 0.1411 H 1 FUPK 0.0000 21853@<TRIPOS>BOND 21854 1 1 11 am 21855 2 1 5 1 21856 3 1 2 1 21857 4 2 3 2 21858 5 3 10 1 21859 6 3 4 1 21860 7 4 9 1 21861 8 4 5 2 21862 9 5 6 1 21863 10 6 23 1 21864 11 6 7 2 21865 12 7 24 1 21866 13 7 8 1 21867 14 8 25 1 21868 15 8 9 2 21869 16 9 26 1 21870 17 11 13 1 21871 18 11 12 2 21872 19 13 20 2 21873 20 13 14 1 21874 21 14 18 1 21875 22 14 15 2 21876 23 15 27 1 21877 24 15 16 1 21878 25 16 17 1 21879 26 17 19 am 21880 27 17 18 2 21881 28 19 29 1 21882 29 19 28 1 21883 30 20 21 1 21884 31 21 22 1 21885 32 22 32 1 21886 33 22 31 1 21887 34 22 30 1 21888@<TRIPOS>SUBSTRUCTURE 21889 1 FUPK 1 21890@<TRIPOS>COMMENT 21891COMMENT 1-((2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)-1H-BENZOTRIAZ 21892@<TRIPOS>MOLECULE 21893FUPTOZ 21894 19 19 1 0 0 21895SMALL 21896USER_CHARGES 21897@<TRIPOS>ATOM 21898 1 O1 -1.1640 9.8662 9.3292 O.3 1 UNCH -0.5600 21899 2 S1 -0.7392 8.3505 7.0861 S.3 1 UNCH -0.3310 21900 3 S2 0.8996 8.0828 9.5953 S.3 1 UNCH -0.3310 21901 4 C1 0.5752 7.5604 7.9474 C.2 1 UNCH 0.2020 21902 5 C2 1.3111 6.5848 7.3627 C.2 1 UNCH 0.2800 21903 6 CL1 1.0343 6.0225 5.7353 CL 1 UNCH -0.1400 21904 7 CL2 2.6276 5.7688 8.1641 CL 1 UNCH -0.1400 21905 8 C3 0.2645 9.8074 9.5111 C.3 1 UNCH 0.5100 21906 9 H1 0.7191 10.2757 8.6278 H 1 UNCH 0.0000 21907 10 C4 0.6813 10.6876 10.7432 C.3 1 UNCH 0.8700 21908 11 CL3 0.0917 12.3808 10.5149 CL 1 UNCH -0.2900 21909 12 CL4 -0.0233 10.0689 12.2770 CL 1 UNCH -0.2900 21910 13 CL5 2.4704 10.7815 10.9222 CL 1 UNCH -0.2900 21911 14 C5 -1.7887 8.8594 8.5088 C.3 1 UNCH 0.5100 21912 15 H2 -1.9273 7.9720 9.1409 H 1 UNCH 0.0000 21913 16 C6 -3.2260 9.3320 8.0874 C.3 1 UNCH 0.8700 21914 17 CL6 -4.2021 9.7145 9.5597 CL 1 UNCH -0.2900 21915 18 CL7 -3.1723 10.8137 7.0708 CL 1 UNCH -0.2900 21916 19 CL8 -4.1166 8.0469 7.1945 CL 1 UNCH -0.2900 21917@<TRIPOS>BOND 21918 1 1 8 1 21919 2 1 14 1 21920 3 2 4 1 21921 4 2 14 1 21922 5 3 4 1 21923 6 3 8 1 21924 7 4 5 2 21925 8 5 6 1 21926 9 5 7 1 21927 10 8 9 1 21928 11 8 10 1 21929 12 10 11 1 21930 13 10 12 1 21931 14 10 13 1 21932 15 14 15 1 21933 16 14 16 1 21934 17 16 17 1 21935 18 16 18 1 21936 19 16 19 1 21937@<TRIPOS>SUBSTRUCTURE 21938 1 UNCH 1 21939@<TRIPOS>COMMENT 21940COMMENT 2,6-BIS(TRICHLOROMETHYL)-4-DICHLOROMETHYLENE-1-OXA-3,5-DITH 21941@<TRIPOS>MOLECULE 21942FUPZEV 21943 33 34 1 0 0 21944SMALL 21945USER_CHARGES 21946@<TRIPOS>ATOM 21947 1 O1 -1.2941 2.2349 -0.4846 O.3 1 UNCH -0.6579 21948 2 O2 0.0234 0.6374 2.4003 O.3 1 UNCH -0.4079 21949 3 O3 1.9045 1.5885 3.3177 O.2 1 UNCH -0.5700 21950 4 C1 -1.5934 1.9432 0.9003 C.3 1 UNCH 0.3739 21951 5 C2 -2.6074 0.8553 1.0553 C.2 1 UNCH -0.2542 21952 6 C3 -3.7268 1.3340 1.6143 C.2 1 UNCH -0.2882 21953 7 C4 -3.6402 2.7857 1.9672 C.3 1 UNCH 0.1382 21954 8 C5 -2.1732 3.1487 1.7056 C.3 1 UNCH 0.0000 21955 9 C6 -1.0703 2.9389 2.8046 C.3 1 UNCH 0.0000 21956 10 C7 -0.3526 1.9248 1.8526 C.3 1 UNCH 0.2579 21957 11 C8 1.1861 0.6226 3.1058 C.2 1 UNCH 0.6590 21958 12 C9 1.4611 -0.7627 3.6041 C.3 1 UNCH 0.0610 21959 13 C10 -2.3596 -0.5251 0.5633 C.3 1 UNCH 0.1382 21960 14 C11 -0.2579 4.2191 3.0319 C.3 1 UNCH 0.0000 21961 15 C12 -1.5303 2.3634 4.1462 C.3 1 UNCH 0.0000 21962 16 H1 -2.1652 2.3464 -0.9025 H 1 UNCH 0.4000 21963 17 H2 -4.6153 0.7445 1.8016 H 1 UNCH 0.1500 21964 18 H3 -3.9360 2.9737 3.0023 H 1 UNCH 0.0000 21965 19 H4 -4.3046 3.3576 1.3102 H 1 UNCH 0.0000 21966 20 H5 -2.0908 4.1101 1.1807 H 1 UNCH 0.0000 21967 21 H6 0.5083 2.3665 1.3276 H 1 UNCH 0.0000 21968 22 H7 1.5383 -1.4522 2.7597 H 1 UNCH 0.0000 21969 23 H8 2.4104 -0.7709 4.1472 H 1 UNCH 0.0000 21970 24 H9 0.6657 -1.0753 4.2853 H 1 UNCH 0.0000 21971 25 H10 -3.2558 -1.1475 0.6557 H 1 UNCH 0.0000 21972 26 H11 -1.5602 -1.0072 1.1322 H 1 UNCH 0.0000 21973 27 H12 -2.0719 -0.5108 -0.4925 H 1 UNCH 0.0000 21974 28 H13 0.6134 4.0250 3.6660 H 1 UNCH 0.0000 21975 29 H14 -0.8690 4.9841 3.5234 H 1 UNCH 0.0000 21976 30 H15 0.1061 4.6404 2.0882 H 1 UNCH 0.0000 21977 31 H16 -2.0740 1.4212 4.0286 H 1 UNCH 0.0000 21978 32 H17 -0.6751 2.1658 4.8016 H 1 UNCH 0.0000 21979 33 H18 -2.1863 3.0680 4.6687 H 1 UNCH 0.0000 21980@<TRIPOS>BOND 21981 1 1 4 1 21982 2 1 16 1 21983 3 2 10 1 21984 4 2 11 1 21985 5 3 11 2 21986 6 4 5 1 21987 7 4 8 1 21988 8 4 10 1 21989 9 5 6 2 21990 10 5 13 1 21991 11 6 7 1 21992 12 6 17 1 21993 13 7 8 1 21994 14 7 18 1 21995 15 7 19 1 21996 16 8 9 1 21997 17 8 20 1 21998 18 9 10 1 21999 19 9 14 1 22000 20 9 15 1 22001 21 10 21 1 22002 22 11 12 1 22003 23 12 22 1 22004 24 12 23 1 22005 25 12 24 1 22006 26 13 25 1 22007 27 13 26 1 22008 28 13 27 1 22009 29 14 28 1 22010 30 14 29 1 22011 31 14 30 1 22012 32 15 31 1 22013 33 15 32 1 22014 34 15 33 1 22015@<TRIPOS>SUBSTRUCTURE 22016 1 UNCH 1 22017@<TRIPOS>COMMENT 22018COMMENT 1-HYDROXY-2,6,6-TRIMETHYL-ENDO-7-ACETOXYBICYCLO(3.2.0)HEPT- 22019@<TRIPOS>MOLECULE 22020FUSPEO 22021 8 7 1 0 0 22022SMALL 22023USER_CHARGES 22024@<TRIPOS>ATOM 22025 1 O6 1.8447 3.2458 8.1201 O.2 1 FUSP -0.5700 22026 2 C1 1.3609 3.4985 7.0203 C.2 1 FUSP 0.4956 22027 3 C2 2.0345 3.1496 5.7563 C.2 1 FUSP -0.1356 22028 4 C3 1.4722 3.4432 4.5708 C.2 1 FUSP -0.3000 22029 5 O7 1.8805 3.2322 3.4011 O.3 1 FUSP -0.8500 22030 6 H1 0.3869 4.0050 6.9226 H 1 FUSP 0.0600 22031 7 H2 2.9926 2.6514 5.8239 H 1 FUSP 0.1500 22032 8 H3 0.5055 3.9458 4.6432 H 1 FUSP 0.1500 22033@<TRIPOS>BOND 22034 1 1 2 2 22035 2 2 6 1 22036 3 2 3 1 22037 4 3 7 1 22038 5 3 4 2 22039 6 4 8 1 22040 7 4 5 1 22041@<TRIPOS>SUBSTRUCTURE 22042 1 FUSP 1 22043@<TRIPOS>COMMENT 22044COMMENT SODIUM 2-PROPENAL-3-OLATE SESQUIHYDRATE (AT -150 DEG.C) 22045@<TRIPOS>MOLECULE 22046FUTCEC 22047 25 26 1 0 0 22048SMALL 22049USER_CHARGES 22050@<TRIPOS>ATOM 22051 1 N1 7.3551 1.4123 6.6875 N.3 1 UNCH -0.1680 22052 2 N2 8.3019 1.8702 5.7599 N.3 1 UNCH -0.5786 22053 3 C1 7.7644 0.8564 4.8050 C.3 1 UNCH 0.2626 22054 4 C2 6.7591 0.4924 5.9043 C.2 1 UNCH 0.5770 22055 5 C3 8.7925 -0.2220 4.4904 C.3 1 UNCH 0.0000 22056 6 C4 7.1626 1.4910 3.5587 C.3 1 UNCH 0.0000 22057 7 C5 7.1487 1.8572 7.9916 C.2 1 UNCH 0.1170 22058 8 C6 7.9784 2.8405 8.5464 C.2 1 UNCH -0.1500 22059 9 C7 7.7705 3.2926 9.8524 C.2 1 UNCH -0.1500 22060 10 C8 6.7320 2.7646 10.6160 C.2 1 UNCH -0.1500 22061 11 C9 5.9039 1.7832 10.0761 C.2 1 UNCH -0.1500 22062 12 C10 6.1121 1.3304 8.7702 C.2 1 UNCH -0.1500 22063 13 O1 5.8318 -0.2720 6.0366 O.2 1 UNCH -0.5700 22064 14 H1 8.0472 2.8341 5.5305 H 1 UNCH 0.3600 22065 15 H2 8.3315 -1.0446 3.9327 H 1 UNCH 0.0000 22066 16 H3 9.2309 -0.6473 5.4007 H 1 UNCH 0.0000 22067 17 H4 9.6110 0.1780 3.8816 H 1 UNCH 0.0000 22068 18 H5 6.6386 0.7400 2.9573 H 1 UNCH 0.0000 22069 19 H6 7.9389 1.9415 2.9304 H 1 UNCH 0.0000 22070 20 H7 6.4380 2.2747 3.8084 H 1 UNCH 0.0000 22071 21 H8 8.8035 3.2568 7.9747 H 1 UNCH 0.1500 22072 22 H9 8.4231 4.0529 10.2737 H 1 UNCH 0.1500 22073 23 H10 6.5705 3.1140 11.6326 H 1 UNCH 0.1500 22074 24 H11 5.0947 1.3656 10.6700 H 1 UNCH 0.1500 22075 25 H12 5.4514 0.5622 8.3747 H 1 UNCH 0.1500 22076@<TRIPOS>BOND 22077 1 1 2 1 22078 2 1 4 am 22079 3 1 7 1 22080 4 2 3 1 22081 5 2 14 1 22082 6 3 4 1 22083 7 3 5 1 22084 8 3 6 1 22085 9 4 13 2 22086 10 5 15 1 22087 11 5 16 1 22088 12 5 17 1 22089 13 6 18 1 22090 14 6 19 1 22091 15 6 20 1 22092 16 7 8 2 22093 17 7 12 1 22094 18 8 9 1 22095 19 8 21 1 22096 20 9 10 2 22097 21 9 22 1 22098 22 10 11 1 22099 23 10 23 1 22100 24 11 12 2 22101 25 11 24 1 22102 26 12 25 1 22103@<TRIPOS>SUBSTRUCTURE 22104 1 UNCH 1 22105@<TRIPOS>COMMENT 22106COMMENT 4,4-DIMETHYL-2-PHENYL-1,2-DIAZETIDIN-3-ONE 22107@<TRIPOS>MOLECULE 22108FUTZEZ 22109 9 8 1 0 0 22110SMALL 22111USER_CHARGES 22112@<TRIPOS>ATOM 22113 1 SI1 5.3336 1.8903 1.2551 SI 1 UNCH 0.8974 22114 2 O1 3.8504 1.8903 0.5030 O.3 1 UNCH -0.5774 22115 3 C1 3.8161 1.8903 -0.9146 C.3 1 UNCH 0.2800 22116 4 H1 5.1494 1.8903 2.7261 H 1 UNCH -0.2000 22117 5 H2 6.0883 0.6829 0.8396 H 1 UNCH -0.2000 22118 6 H3 2.7678 1.8903 -1.2296 H 1 UNCH 0.0000 22119 7 H4 4.2905 0.9912 -1.3244 H 1 UNCH 0.0000 22120 8 H2B 6.0883 3.0977 0.8396 H 1 UNCH -0.2000 22121 9 H4B 4.2905 2.7894 -1.3244 H 1 UNCH 0.0000 22122@<TRIPOS>BOND 22123 1 1 2 1 22124 2 1 4 1 22125 3 1 5 1 22126 4 1 8 1 22127 5 2 3 1 22128 6 3 6 1 22129 7 3 7 1 22130 8 3 9 1 22131@<TRIPOS>SUBSTRUCTURE 22132 1 UNCH 1 22133@<TRIPOS>COMMENT 22134COMMENT METHOXYSILANE (AT 110 DEG.K) 22135@<TRIPOS>MOLECULE 22136FUVDOP 22137 36 39 1 0 0 22138SMALL 22139USER_CHARGES 22140@<TRIPOS>ATOM 22141 1 O1 3.5469 3.4606 9.7631 O.3 1 UNCH -0.4300 22142 2 O2 1.7069 4.6301 8.0742 O.3 1 UNCH -0.4300 22143 3 O3 2.7109 2.1268 7.4986 O.3 1 UNCH -0.4300 22144 4 O4 3.5380 5.2146 11.2415 O.2 1 UNCH -0.5700 22145 5 O5 0.3361 4.6745 6.2354 O.2 1 UNCH -0.5700 22146 6 O6 3.9938 0.2740 7.9268 O.2 1 UNCH -0.5700 22147 7 N1 0.0841 2.6790 10.6842 N.3 1 UNCH -0.2700 22148 8 N2 -0.3188 1.9295 9.5073 N.3 1 UNCH -0.2700 22149 9 N3 0.6471 1.3641 10.4328 N.3 1 UNCH -0.2700 22150 10 C1 2.4032 2.9166 10.4264 C.3 1 UNCH 0.2800 22151 11 C2 1.0870 3.6774 10.2479 C.3 1 UNCH 0.2700 22152 12 C3 0.6946 3.9200 8.7918 C.3 1 UNCH 0.2800 22153 13 C4 0.4399 2.4743 8.3581 C.3 1 UNCH 0.2700 22154 14 C5 1.6881 1.5941 8.3437 C.3 1 UNCH 0.2800 22155 15 C6 1.9908 1.5661 9.8439 C.3 1 UNCH 0.2700 22156 16 C7 4.0211 4.6225 10.2886 C.2 1 UNCH 0.6590 22157 17 C8 1.3857 4.9561 6.7930 C.2 1 UNCH 0.6590 22158 18 C9 3.8189 1.3477 7.3713 C.2 1 UNCH 0.6590 22159 19 C10 5.2168 5.0851 9.5152 C.3 1 UNCH 0.0610 22160 20 C11 2.5179 5.6983 6.1532 C.3 1 UNCH 0.0610 22161 21 C12 4.8084 2.0075 6.4616 C.3 1 UNCH 0.0610 22162 22 H1 2.6375 2.7886 11.4940 H 1 UNCH 0.0000 22163 23 H2 1.0554 4.6005 10.8334 H 1 UNCH 0.0000 22164 24 H3 -0.2375 4.5045 8.7657 H 1 UNCH 0.0000 22165 25 H4 -0.1087 2.4118 7.4142 H 1 UNCH 0.0000 22166 26 H5 1.4139 0.5913 7.9828 H 1 UNCH 0.0000 22167 27 H6 2.6993 0.7777 10.1125 H 1 UNCH 0.0000 22168 28 H7 5.6229 5.9874 9.9810 H 1 UNCH 0.0000 22169 29 H8 5.9889 4.3117 9.5276 H 1 UNCH 0.0000 22170 30 H9 4.9246 5.3203 8.4888 H 1 UNCH 0.0000 22171 31 H10 2.2266 6.0046 5.1445 H 1 UNCH 0.0000 22172 32 H11 2.7493 6.5948 6.7338 H 1 UNCH 0.0000 22173 33 H12 3.3936 5.0483 6.0841 H 1 UNCH 0.0000 22174 34 H13 5.6687 1.3470 6.3216 H 1 UNCH 0.0000 22175 35 H14 4.3508 2.1912 5.4862 H 1 UNCH 0.0000 22176 36 H15 5.1528 2.9439 6.9072 H 1 UNCH 0.0000 22177@<TRIPOS>BOND 22178 1 1 10 1 22179 2 1 16 1 22180 3 2 12 1 22181 4 2 17 1 22182 5 3 14 1 22183 6 3 18 1 22184 7 4 16 2 22185 8 5 17 2 22186 9 6 18 2 22187 10 7 8 1 22188 11 7 9 1 22189 12 7 11 1 22190 13 8 9 1 22191 14 8 13 1 22192 15 9 15 1 22193 16 10 11 1 22194 17 10 15 1 22195 18 10 22 1 22196 19 11 12 1 22197 20 11 23 1 22198 21 12 13 1 22199 22 12 24 1 22200 23 13 14 1 22201 24 13 25 1 22202 25 14 15 1 22203 26 14 26 1 22204 27 15 27 1 22205 28 16 19 1 22206 29 17 20 1 22207 30 18 21 1 22208 31 19 28 1 22209 32 19 29 1 22210 33 19 30 1 22211 34 20 31 1 22212 35 20 32 1 22213 36 20 33 1 22214 37 21 34 1 22215 38 21 35 1 22216 39 21 36 1 22217@<TRIPOS>SUBSTRUCTURE 22218 1 UNCH 1 22219@<TRIPOS>COMMENT 22220COMMENT 6,8,9-TRIACETOXY-2,3,4-TRIAZATETRACYCLO(3.3.1.0-2,4-.0-3,7- 22221@<TRIPOS>MOLECULE 22222FUVMUE 22223 33 32 1 0 0 22224SMALL 22225USER_CHARGES 22226@<TRIPOS>ATOM 22227 1 C3 -3.7521 3.1834 11.6610 C.3 1 FUVM 0.3001 22228 2 C4 -4.3791 0.9147 10.9467 C.3 1 FUVM 0.3001 22229 3 N1 -3.3109 1.8840 11.1605 N.3 1 FUVM -0.6602 22230 4 C5 -1.9907 1.5545 11.2431 C.2 1 FUVM 0.9490 22231 5 O7 -1.2023 2.4673 11.6896 O.2 1 FUVM -0.4500 22232 6 C6 -1.4311 0.2207 10.7857 C.3 1 FUVM 0.0610 22233 7 C7 -1.3379 0.1183 9.2523 C.3 1 FUVM 0.0000 22234 8 C8 -0.7962 -1.2463 8.7886 C.3 1 FUVM 0.0610 22235 9 C9 -0.6778 -1.3386 7.2790 C.2 1 FUVM 0.9490 22236 10 O8 -1.5641 -1.9758 6.5990 O.2 1 FUVM -0.4500 22237 11 N2 0.3076 -0.7261 6.5633 N.3 1 FUVM -0.6602 22238 12 C10 1.5332 -0.1997 7.1524 C.3 1 FUVM 0.3001 22239 13 C11 0.3511 -0.9067 5.1145 C.3 1 FUVM 0.3001 22240 14 H1 -0.2563 2.1997 11.7457 H 1 FUVM 0.5000 22241 15 H2 -2.2591 -2.4145 7.1415 H 1 FUVM 0.5000 22242 16 H3 -2.9340 3.9087 11.6649 H 1 FUVM 0.0000 22243 17 H4 -4.5542 3.5626 11.0213 H 1 FUVM 0.0000 22244 18 H5 -4.1211 3.0572 12.6832 H 1 FUVM 0.0000 22245 19 H6 -4.0204 0.0140 10.4472 H 1 FUVM 0.0000 22246 20 H7 -4.7955 0.6361 11.9193 H 1 FUVM 0.0000 22247 21 H8 -5.1585 1.3694 10.3284 H 1 FUVM 0.0000 22248 22 H9 -2.0538 -0.5882 11.1804 H 1 FUVM 0.0000 22249 23 H10 -0.4318 0.1052 11.2195 H 1 FUVM 0.0000 22250 24 H11 -0.7006 0.9276 8.8762 H 1 FUVM 0.0000 22251 25 H12 -2.3227 0.2865 8.7999 H 1 FUVM 0.0000 22252 26 H13 -1.4724 -2.0397 9.1251 H 1 FUVM 0.0000 22253 27 H14 0.1819 -1.4371 9.2412 H 1 FUVM 0.0000 22254 28 H15 1.8287 0.7071 6.6168 H 1 FUVM 0.0000 22255 29 H16 1.4076 0.0452 8.2077 H 1 FUVM 0.0000 22256 30 H17 2.3176 -0.9565 7.0573 H 1 FUVM 0.0000 22257 31 H18 0.6884 0.0222 4.6456 H 1 FUVM 0.0000 22258 32 H19 1.0521 -1.7144 4.8839 H 1 FUVM 0.0000 22259 33 H20 -0.6331 -1.1645 4.7143 H 1 FUVM 0.0000 22260@<TRIPOS>BOND 22261 1 1 18 1 22262 2 1 17 1 22263 3 1 16 1 22264 4 1 3 1 22265 5 2 21 1 22266 6 2 20 1 22267 7 2 19 1 22268 8 2 3 1 22269 9 3 4 am 22270 10 4 6 1 22271 11 4 5 2 22272 12 5 14 1 22273 13 6 23 1 22274 14 6 22 1 22275 15 6 7 1 22276 16 7 25 1 22277 17 7 24 1 22278 18 7 8 1 22279 19 8 27 1 22280 20 8 26 1 22281 21 8 9 1 22282 22 9 11 am 22283 23 9 10 2 22284 24 10 15 1 22285 25 11 13 1 22286 26 11 12 1 22287 27 12 30 1 22288 28 12 29 1 22289 29 12 28 1 22290 30 13 33 1 22291 31 13 32 1 22292 32 13 31 1 22293@<TRIPOS>SUBSTRUCTURE 22294 1 FUVM 1 22295@<TRIPOS>COMMENT 22296COMMENT N,N,N',N'-TETRAMETHYLGLUTARAMIDE BIS(TRIFLUOROMETHANESULFON 22297@<TRIPOS>MOLECULE 22298FUVNEP 22299 40 41 1 0 0 22300SMALL 22301USER_CHARGES 22302@<TRIPOS>ATOM 22303 1 O2 3.2371 6.5274 10.9245 O.2 1 FUVN -0.5700 22304 2 N1 0.5760 11.9162 8.6942 N.3 1 FUVN -0.8382 22305 3 N2 2.6128 6.9653 17.2894 N.3 1 FUVN -0.8382 22306 4 C7 1.0732 12.1963 7.3476 C.3 1 FUVN 0.3691 22307 5 C8 -0.7950 12.3505 8.9599 C.3 1 FUVN 0.3691 22308 6 C9 1.0820 10.8116 9.3902 C.2 1 FUVN 0.1000 22309 7 C10 2.2340 10.1226 8.9672 C.2 1 FUVN -0.1500 22310 8 C11 2.7560 9.0292 9.6735 C.2 1 FUVN -0.1500 22311 9 C12 2.1491 8.6021 10.8517 C.2 1 FUVN 0.0862 22312 10 C13 1.0024 9.2544 11.2988 C.2 1 FUVN -0.1500 22313 11 C14 0.4911 10.3462 10.5805 C.2 1 FUVN -0.1500 22314 12 C15 2.7238 7.4377 11.5704 C.2 1 FUVN 0.3976 22315 13 C16 2.6928 7.3477 13.0515 C.2 1 FUVN 0.0862 22316 14 C17 2.5510 6.0958 13.6444 C.2 1 FUVN -0.1500 22317 15 C18 2.5241 5.9758 15.0414 C.2 1 FUVN -0.1500 22318 16 C19 2.6615 7.0861 15.8953 C.2 1 FUVN 0.1000 22319 17 C20 2.8114 8.3337 15.2601 C.2 1 FUVN -0.1500 22320 18 C21 2.8389 8.4699 13.8637 C.2 1 FUVN -0.1500 22321 19 C22 2.7074 5.6358 17.8913 C.3 1 FUVN 0.3691 22322 20 C23 3.1196 8.0638 18.1113 C.3 1 FUVN 0.3691 22323 21 H2 -1.5094 11.5438 8.7617 H 1 FUVN 0.0000 22324 22 H3 -0.9076 12.6978 9.9925 H 1 FUVN 0.0000 22325 23 H4 -1.0734 13.2003 8.3265 H 1 FUVN 0.0000 22326 24 H5 2.1499 12.3969 7.3557 H 1 FUVN 0.0000 22327 25 H6 0.6052 13.0956 6.9314 H 1 FUVN 0.0000 22328 26 H7 0.8570 11.3653 6.6672 H 1 FUVN 0.0000 22329 27 H8 2.6381 5.6894 18.9837 H 1 FUVN 0.0000 22330 28 H9 1.8787 4.9952 17.5709 H 1 FUVN 0.0000 22331 29 H10 3.6615 5.1580 17.6430 H 1 FUVN 0.0000 22332 30 H11 3.0530 7.8259 19.1790 H 1 FUVN 0.0000 22333 31 H12 4.1712 8.2726 17.8853 H 1 FUVN 0.0000 22334 32 H13 2.5243 8.9721 17.9698 H 1 FUVN 0.0000 22335 33 H14 2.7631 10.4146 8.0652 H 1 FUVN 0.1500 22336 34 H15 3.6409 8.5199 9.2975 H 1 FUVN 0.1500 22337 35 H16 0.4811 8.9270 12.1944 H 1 FUVN 0.1500 22338 36 H17 -0.3950 10.8247 10.9869 H 1 FUVN 0.1500 22339 37 H18 2.9874 9.4584 13.4371 H 1 FUVN 0.1500 22340 38 H19 2.9134 9.2459 15.8406 H 1 FUVN 0.1500 22341 39 H20 2.3952 4.9740 15.4398 H 1 FUVN 0.1500 22342 40 H21 2.4555 5.2050 13.0269 H 1 FUVN 0.1500 22343@<TRIPOS>BOND 22344 1 1 12 2 22345 2 2 6 1 22346 3 2 5 1 22347 4 2 4 1 22348 5 3 20 1 22349 6 3 19 1 22350 7 3 16 1 22351 8 4 26 1 22352 9 4 25 1 22353 10 4 24 1 22354 11 5 23 1 22355 12 5 22 1 22356 13 5 21 1 22357 14 6 11 2 22358 15 6 7 1 22359 16 7 33 1 22360 17 7 8 2 22361 18 8 34 1 22362 19 8 9 1 22363 20 9 12 1 22364 21 9 10 2 22365 22 10 35 1 22366 23 10 11 1 22367 24 11 36 1 22368 25 12 13 1 22369 26 13 18 1 22370 27 13 14 2 22371 28 14 40 1 22372 29 14 15 1 22373 30 15 39 1 22374 31 15 16 2 22375 32 16 17 1 22376 33 17 38 1 22377 34 17 18 2 22378 35 18 37 1 22379 36 19 29 1 22380 37 19 28 1 22381 38 19 27 1 22382 39 20 32 1 22383 40 20 31 1 22384 41 20 30 1 22385@<TRIPOS>SUBSTRUCTURE 22386 1 FUVN 1 22387@<TRIPOS>COMMENT 22388COMMENT 4,4'-BIS(DIMETHYLAMINO)BENZOPHENONE PENTAFLUOROPHENOL (AT - 22389@<TRIPOS>MOLECULE 22390FUVXOJ 22391 21 21 1 0 0 22392SMALL 22393USER_CHARGES 22394@<TRIPOS>ATOM 22395 1 O1 1.4253 4.5071 3.1942 O.3 1 FUVX -0.3625 22396 2 O2 6.4439 0.3833 3.3021 O.3 1 FUVX -0.2190 22397 3 N1 7.1991 1.4260 3.7769 N.2 1 FUVX 0.0190 22398 4 C1 0.2739 3.6903 3.3725 C.3 1 FUVX 0.2800 22399 5 C2 2.6437 3.9276 3.4012 C.2 1 FUVX 0.0825 22400 6 C3 2.8736 2.6043 3.7754 C.2 1 FUVX -0.1500 22401 7 C4 4.1826 2.1360 3.9546 C.2 1 FUVX -0.1500 22402 8 C5 5.2692 2.9922 3.7485 C.2 1 FUVX 0.0862 22403 9 C6 5.0398 4.3248 3.3931 C.2 1 FUVX -0.1500 22404 10 C7 3.7321 4.7823 3.2152 C.2 1 FUVX -0.1500 22405 11 C8 6.6761 2.5900 3.9368 C.2 1 FUVX 0.2538 22406 12 H1 0.1998 3.3351 4.4056 H 1 FUVX 0.0000 22407 13 H2 0.2713 2.8539 2.6658 H 1 FUVX 0.0000 22408 14 H3 -0.6076 4.3049 3.1663 H 1 FUVX 0.0000 22409 15 H4 2.0521 1.9135 3.9439 H 1 FUVX 0.1500 22410 16 H5 4.3080 1.1068 4.2782 H 1 FUVX 0.1500 22411 17 H6 5.8567 5.0268 3.2396 H 1 FUVX 0.1500 22412 18 H7 3.5537 5.8183 2.9301 H 1 FUVX 0.1500 22413 19 H8 7.3872 3.3856 4.2222 H 1 FUVX 0.0600 22414 20 H9 8.2022 1.2803 3.9403 H 1 FUVX 0.4000 22415 21 H10 7.0843 -0.3499 3.2279 H 1 FUVX 0.4000 22416@<TRIPOS>BOND 22417 1 1 5 1 22418 2 1 4 1 22419 3 2 21 1 22420 4 2 3 1 22421 5 3 20 1 22422 6 3 11 2 22423 7 4 14 1 22424 8 4 13 1 22425 9 4 12 1 22426 10 5 10 2 22427 11 5 6 1 22428 12 6 15 1 22429 13 6 7 2 22430 14 7 16 1 22431 15 7 8 1 22432 16 8 11 1 22433 17 8 9 2 22434 18 9 17 1 22435 19 9 10 1 22436 20 10 18 1 22437 21 11 19 1 22438@<TRIPOS>SUBSTRUCTURE 22439 1 FUVX 1 22440@<TRIPOS>COMMENT 22441COMMENT Z-4-METHOXYBENZALDOXIME HYDROCHLORIDE (AT 105 DEG.K) 22442@<TRIPOS>MOLECULE 22443FUWMOZ 22444 26 27 1 0 0 22445SMALL 22446USER_CHARGES 22447@<TRIPOS>ATOM 22448 1 O1 5.3754 3.1226 -2.7612 O.3 1 UNCH -0.4300 22449 2 C1 4.9159 2.1001 -1.9779 C.2 1 UNCH 0.9563 22450 3 O2 5.5467 1.0856 -1.7326 O.2 1 UNCH -0.5700 22451 4 N1 3.6379 2.4011 -1.5062 N.3 1 UNCH -0.7300 22452 5 C2 3.3472 3.8082 -1.7377 C.3 1 UNCH 0.3557 22453 6 C3 4.3197 4.0930 -2.8739 C.3 1 UNCH 0.2800 22454 7 S1 3.0054 1.6941 -0.1539 S.1 1 UNCH 1.5760 22455 8 O3 1.6189 2.0926 -0.0591 O.2 1 UNCH -0.6500 22456 9 O4 3.9153 1.9611 0.9361 O.2 1 UNCH -0.6500 22457 10 N2 3.1074 0.0558 -0.5097 N.3 1 UNCH -0.7570 22458 11 C4 2.3706 -0.4537 -1.6236 C.2 1 UNCH 0.1990 22459 12 C5 3.0662 -1.0152 -2.6972 C.2 1 UNCH -0.1500 22460 13 C6 2.3696 -1.5193 -3.7974 C.2 1 UNCH -0.1500 22461 14 C7 0.9766 -1.4714 -3.8222 C.2 1 UNCH -0.1500 22462 15 C8 0.2800 -0.9255 -2.7451 C.2 1 UNCH -0.1500 22463 16 C9 0.9763 -0.4211 -1.6447 C.2 1 UNCH -0.1500 22464 17 H1 4.1520 -1.0652 -2.6918 H 1 UNCH 0.1500 22465 18 H2 2.9140 -1.9533 -4.6323 H 1 UNCH 0.1500 22466 19 H3 0.4331 -1.8671 -4.6766 H 1 UNCH 0.1500 22467 20 H4 -0.8067 -0.8969 -2.7561 H 1 UNCH 0.1500 22468 21 H5 0.4181 -0.0162 -0.8044 H 1 UNCH 0.1500 22469 22 H6 4.0888 -0.2308 -0.4757 H 1 UNCH 0.4200 22470 23 H7 2.3124 3.9964 -2.0319 H 1 UNCH 0.0000 22471 24 H8 3.6056 4.4067 -0.8578 H 1 UNCH 0.0000 22472 25 H9 3.8471 3.9666 -3.8541 H 1 UNCH 0.0000 22473 26 H10 4.7362 5.1026 -2.8111 H 1 UNCH 0.0000 22474@<TRIPOS>BOND 22475 1 1 2 1 22476 2 1 6 1 22477 3 2 3 2 22478 4 2 4 am 22479 5 4 5 1 22480 6 4 7 1 22481 7 5 6 1 22482 8 5 23 1 22483 9 5 24 1 22484 10 6 25 1 22485 11 6 26 1 22486 12 7 8 2 22487 13 7 9 2 22488 14 7 10 1 22489 15 10 11 1 22490 16 10 22 1 22491 17 11 12 2 22492 18 11 16 1 22493 19 12 13 1 22494 20 12 17 1 22495 21 13 14 2 22496 22 13 18 1 22497 23 14 15 1 22498 24 14 19 1 22499 25 15 16 2 22500 26 15 20 1 22501 27 16 21 1 22502@<TRIPOS>SUBSTRUCTURE 22503 1 UNCH 1 22504@<TRIPOS>COMMENT 22505COMMENT 2-OXO-3-OXAZOLIDINESULFONANILIDE N-(N'-PHENYLSULFAMOYL)OXAZ 22506@<TRIPOS>MOLECULE 22507FUWTUM 22508 20 22 1 0 0 22509SMALL 22510USER_CHARGES 22511@<TRIPOS>ATOM 22512 1 S1 -2.4978 -1.9535 10.7595 S.3 1 UNCH -0.6773 22513 2 S2 -3.8477 0.3909 8.5971 S.3 1 UNCH -0.3420 22514 3 S3 -1.1583 -1.2452 7.6453 S.3 1 UNCH -0.3420 22515 4 P1 -2.1645 -0.6026 9.3792 P 1 UNCH 1.1733 22516 5 P2 -2.8341 1.7577 7.3748 P 1 UNCH -0.0729 22517 6 P3 -0.9669 0.6218 6.7140 P 1 UNCH -0.0729 22518 7 C1 -1.1065 0.7350 10.0694 C.3 1 UNCH 0.0000 22519 8 C2 -1.9095 2.7224 8.6488 C.3 1 UNCH 0.1669 22520 9 C3 0.1091 1.4944 7.9344 C.3 1 UNCH 0.1669 22521 10 C4 -0.7015 1.9261 9.1663 C.3 1 UNCH 0.0000 22522 11 C5 0.1743 2.8702 10.0183 C.3 1 UNCH 0.0000 22523 12 H1 -0.1970 0.2449 10.4416 H 1 UNCH 0.0000 22524 13 H2 -1.6360 1.1204 10.9509 H 1 UNCH 0.0000 22525 14 H3 -2.5723 3.0237 9.4683 H 1 UNCH 0.0000 22526 15 H4 -1.5708 3.6496 8.1686 H 1 UNCH 0.0000 22527 16 H5 0.5219 2.3766 7.4280 H 1 UNCH 0.0000 22528 17 H6 0.9659 0.8713 8.2161 H 1 UNCH 0.0000 22529 18 H7 1.0730 2.3570 10.3788 H 1 UNCH 0.0000 22530 19 H8 -0.3759 3.2384 10.8916 H 1 UNCH 0.0000 22531 20 H9 0.5014 3.7431 9.4418 H 1 UNCH 0.0000 22532@<TRIPOS>BOND 22533 1 1 4 1 22534 2 2 4 1 22535 3 2 5 1 22536 4 3 4 1 22537 5 3 6 1 22538 6 4 7 1 22539 7 5 6 1 22540 8 5 8 1 22541 9 6 9 1 22542 10 7 10 1 22543 11 7 12 1 22544 12 7 13 1 22545 13 8 10 1 22546 14 8 14 1 22547 15 8 15 1 22548 16 9 10 1 22549 17 9 16 1 22550 18 9 17 1 22551 19 10 11 1 22552 20 11 18 1 22553 21 11 19 1 22554 22 11 20 1 22555@<TRIPOS>SUBSTRUCTURE 22556 1 UNCH 1 22557@<TRIPOS>COMMENT 22558COMMENT 5-METHYL-2,8-DITHIA-1,3,7-TRIPHOSPHATRICYCLO(3.3.1.0-3,7-)N 22559@<TRIPOS>MOLECULE 22560FUXXAX 22561 27 26 1 0 0 22562SMALL 22563USER_CHARGES 22564@<TRIPOS>ATOM 22565 1 S1 -1.7094 -2.2964 8.3982 S.3 1 UNCH -0.4780 22566 2 P1 -2.4184 -0.7231 9.5475 P 1 UNCH 1.3480 22567 3 O1 -2.9659 0.2592 8.5040 O.2 1 UNCH -1.0333 22568 4 O2 -1.1709 0.0117 10.0472 O.3 1 UNCH -1.0333 22569 5 O3 -3.3853 -1.1646 10.5874 O.3 1 UNCH -1.0333 22570 6 C1 -0.1328 -1.6993 7.7208 C.3 1 UNCH 0.2300 22571 7 C2 -0.1971 -0.3716 6.9441 C.3 1 UNCH 0.5030 22572 8 N1 -0.6990 0.7333 7.7829 N.3 1 UNCH -0.9060 22573 9 C3 -0.4301 2.1389 7.5120 C.3 1 UNCH 0.5030 22574 10 C4 -0.5471 2.9944 8.7808 C.3 1 UNCH 0.0000 22575 11 C5 -1.9487 3.2616 9.3392 C.3 1 UNCH 0.5030 22576 12 N2 -2.5315 2.1142 10.0092 N.3 1 UNCH -0.8530 22577 13 H1 -0.5288 0.4802 8.8005 H 1 UNCH 0.4500 22578 14 H2 -1.7504 0.5921 7.8137 H 1 UNCH 0.4500 22579 15 H3 -3.2334 2.2353 10.7423 H 1 UNCH 0.4500 22580 16 H4 -1.8421 1.4022 10.3815 H 1 UNCH 0.4500 22581 17 H5 -3.0136 1.4717 9.3154 H 1 UNCH 0.4500 22582 18 H12 0.2548 -2.4777 7.0553 H 1 UNCH 0.0000 22583 19 H13 0.5774 -1.6075 8.5499 H 1 UNCH 0.0000 22584 20 H14 -0.8475 -0.4406 6.0659 H 1 UNCH 0.0000 22585 21 H15 0.8109 -0.0984 6.6151 H 1 UNCH 0.0000 22586 22 H16 0.5946 2.2040 7.1315 H 1 UNCH 0.0000 22587 23 H17 -1.1191 2.4700 6.7288 H 1 UNCH 0.0000 22588 24 H18 -0.1196 3.9750 8.5325 H 1 UNCH 0.0000 22589 25 H19 0.0952 2.5821 9.5695 H 1 UNCH 0.0000 22590 26 H20 -2.6455 3.5822 8.5588 H 1 UNCH 0.0000 22591 27 H21 -1.8892 4.0519 10.0944 H 1 UNCH 0.0000 22592@<TRIPOS>BOND 22593 1 1 2 1 22594 2 1 6 1 22595 3 2 3 2 22596 4 2 4 1 22597 5 2 5 1 22598 6 6 7 1 22599 7 6 18 1 22600 8 6 19 1 22601 9 7 8 1 22602 10 7 20 1 22603 11 7 21 1 22604 12 8 9 1 22605 13 8 13 1 22606 14 8 14 1 22607 15 9 10 1 22608 16 9 22 1 22609 17 9 23 1 22610 18 10 11 1 22611 19 10 24 1 22612 20 10 25 1 22613 21 11 12 1 22614 22 11 26 1 22615 23 11 27 1 22616 24 12 15 1 22617 25 12 16 1 22618 26 12 17 1 22619@<TRIPOS>SUBSTRUCTURE 22620 1 UNCH 1 22621@<TRIPOS>COMMENT 22622COMMENT S-2-(3-AMINOPROPYLAMINO)ETHYLPHOSPHOROTHIOIC ACID TRIHYDRAT 22623@<TRIPOS>MOLECULE 22624FUXZED 22625 23 22 1 0 0 22626SMALL 22627USER_CHARGES 22628@<TRIPOS>ATOM 22629 1 S1 5.0303 7.6640 1.4069 S.1 1 UNCH 1.3340 22630 2 O1 3.8367 7.6076 0.5774 O.2 1 UNCH -0.6500 22631 3 O2 4.8584 7.7426 2.8492 O.2 1 UNCH -0.6500 22632 4 O3 7.1454 11.0192 1.3962 O.3 1 UNCH -0.3567 22633 5 O4 6.3523 4.2525 -0.1247 O.3 1 UNCH -0.3567 22634 6 N1 6.5914 9.0078 -1.6380 N.1 1 UNCH -0.5571 22635 7 N2 8.3051 6.2411 2.2817 N.1 1 UNCH -0.5571 22636 8 C1 5.9924 9.0055 0.8638 C.2 1 UNCH 0.0480 22637 9 C2 6.3867 9.9318 1.7482 C.2 1 UNCH -0.0733 22638 10 C3 6.0387 6.2902 1.0658 C.2 1 UNCH 0.0480 22639 11 C4 5.6149 5.3644 0.1947 C.2 1 UNCH -0.0733 22640 12 C5 6.3174 9.0423 -0.5111 C.1 1 UNCH 0.4921 22641 13 C6 7.7925 11.6246 2.5153 C.3 1 UNCH 0.2800 22642 14 C7 7.2805 6.2277 1.7376 C.1 1 UNCH 0.4921 22643 15 C8 5.9299 3.6435 -1.3446 C.3 1 UNCH 0.2800 22644 16 H1 6.1209 9.9001 2.7998 H 1 UNCH 0.1500 22645 17 H2 4.6537 5.4162 -0.3064 H 1 UNCH 0.1500 22646 18 H3 8.4146 12.4444 2.1449 H 1 UNCH 0.0000 22647 19 H4 8.4389 10.9033 3.0268 H 1 UNCH 0.0000 22648 20 H5 7.0547 12.0384 3.2108 H 1 UNCH 0.0000 22649 21 H6 6.5975 2.8026 -1.5530 H 1 UNCH 0.0000 22650 22 H7 5.9969 4.3531 -2.1763 H 1 UNCH 0.0000 22651 23 H8 4.9089 3.2584 -1.2509 H 1 UNCH 0.0000 22652@<TRIPOS>BOND 22653 1 1 2 2 22654 2 1 3 2 22655 3 1 8 1 22656 4 1 10 1 22657 5 4 9 1 22658 6 4 13 1 22659 7 5 11 1 22660 8 5 15 1 22661 9 6 12 3 22662 10 7 14 3 22663 11 8 9 2 22664 12 8 12 1 22665 13 9 16 1 22666 14 10 11 2 22667 15 10 14 1 22668 16 11 17 1 22669 17 13 18 1 22670 18 13 19 1 22671 19 13 20 1 22672 20 15 21 1 22673 21 15 22 1 22674 22 15 23 1 22675@<TRIPOS>SUBSTRUCTURE 22676 1 UNCH 1 22677@<TRIPOS>COMMENT 22678COMMENT 2,2'-BIS(METHOXYMETHYLENE)-2,2'-SULFONYLDIACETONITRILE 22679@<TRIPOS>MOLECULE 22680GADHEY 22681 35 36 1 0 0 22682SMALL 22683USER_CHARGES 22684@<TRIPOS>ATOM 22685 1 N1 1.9431 4.4733 4.9507 N.3 1 GADH -0.8382 22686 2 N2 3.9823 4.7371 6.6153 N.3 1 GADH -0.8200 22687 3 C1 1.2322 5.4792 5.7054 C.2 1 GADH 0.1000 22688 4 C2 -0.0655 5.8785 5.3357 C.2 1 GADH -0.1500 22689 5 C3 -0.7459 6.8463 6.0642 C.2 1 GADH -0.1500 22690 6 C4 -0.1437 7.4314 7.1725 C.2 1 GADH -0.1500 22691 7 C5 1.1471 7.0618 7.5737 C.2 1 GADH 0.0000 22692 8 C6 1.8678 6.0758 6.8498 C.2 1 GADH 0.0000 22693 9 C7 3.1767 5.7596 7.3277 C.2 1 GADH 0.3640 22694 10 C8 3.7288 6.3862 8.4535 C.2 1 GADH -0.1500 22695 11 C9 2.9961 7.3459 9.1376 C.2 1 GADH -0.1500 22696 12 C10 1.7173 7.6785 8.6993 C.2 1 GADH -0.1500 22697 13 C11 1.1963 3.1904 4.9926 C.3 1 GADH 0.3691 22698 14 C12 2.1438 4.9387 3.5549 C.3 1 GADH 0.3691 22699 15 C13 5.1854 5.3171 5.9614 C.3 1 GADH 0.5030 22700 16 C14 4.2117 3.5204 7.4390 C.3 1 GADH 0.5030 22701 17 H1 3.3416 4.4478 5.8412 H 1 GADH 0.4500 22702 18 H2 -0.5657 5.4416 4.4749 H 1 GADH 0.1500 22703 19 H3 -1.7492 7.1472 5.7690 H 1 GADH 0.1500 22704 20 H4 -0.7013 8.1877 7.7248 H 1 GADH 0.1500 22705 21 H5 4.7244 6.1409 8.8113 H 1 GADH 0.1500 22706 22 H6 3.4136 7.8397 10.0133 H 1 GADH 0.1500 22707 23 H7 1.1601 8.4356 9.2527 H 1 GADH 0.1500 22708 24 H8 1.8104 2.4064 4.5362 H 1 GADH 0.0000 22709 25 H9 1.0039 2.8896 6.0288 H 1 GADH 0.0000 22710 26 H10 0.2473 3.2357 4.4471 H 1 GADH 0.0000 22711 27 H11 2.6431 5.9143 3.5413 H 1 GADH 0.0000 22712 28 H12 2.7996 4.2317 3.0351 H 1 GADH 0.0000 22713 29 H13 1.2060 5.0047 2.9923 H 1 GADH 0.0000 22714 30 H14 5.6130 4.5493 5.3103 H 1 GADH 0.0000 22715 31 H15 4.8811 6.1782 5.3587 H 1 GADH 0.0000 22716 32 H16 5.9117 5.6073 6.7257 H 1 GADH 0.0000 22717 33 H17 3.2517 3.1715 7.8314 H 1 GADH 0.0000 22718 34 H18 4.6396 2.7533 6.7874 H 1 GADH 0.0000 22719 35 H19 4.9076 3.7545 8.2494 H 1 GADH 0.0000 22720@<TRIPOS>BOND 22721 1 1 14 1 22722 2 1 13 1 22723 3 1 3 1 22724 4 2 17 1 22725 5 2 16 1 22726 6 2 15 1 22727 7 2 9 1 22728 8 3 8 1 22729 9 3 4 2 22730 10 4 18 1 22731 11 4 5 1 22732 12 5 19 1 22733 13 5 6 2 22734 14 6 20 1 22735 15 6 7 1 22736 16 7 12 1 22737 17 7 8 2 22738 18 8 9 1 22739 19 9 10 2 22740 20 10 21 1 22741 21 10 11 1 22742 22 11 22 1 22743 23 11 12 2 22744 24 12 23 1 22745 25 13 26 1 22746 26 13 25 1 22747 27 13 24 1 22748 28 14 29 1 22749 29 14 28 1 22750 30 14 27 1 22751 31 15 32 1 22752 32 15 31 1 22753 33 15 30 1 22754 34 16 35 1 22755 35 16 34 1 22756 36 16 33 1 22757@<TRIPOS>SUBSTRUCTURE 22758 1 GADH 1 22759@<TRIPOS>COMMENT 22760COMMENT 1,8-BIS(DIMETHYLAMINO)NAPHTHALENE 2,4-DINITROIMIDAZOLATE 22761@<TRIPOS>MOLECULE 22762GAFNUW 22763 31 33 1 0 0 22764SMALL 22765USER_CHARGES 22766@<TRIPOS>ATOM 22767 1 C1 5.2450 1.7175 0.2339 C.3 1 GAFN 0.1435 22768 2 C2 4.2080 2.6507 -0.4411 C.3 1 GAFN 0.2800 22769 3 C3 2.8483 1.9410 -0.1489 C.3 1 GAFN 0.0000 22770 4 C4 3.2588 0.7087 0.6843 C.3 1 GAFN 0.1435 22771 5 C5 3.8121 1.1969 2.0021 C.2 1 GAFN -0.1435 22772 6 C6 3.3124 1.1420 3.2869 C.2 1 GAFN -0.0605 22773 7 N1 4.0426 1.6978 4.3320 N.2 1 GAFN 0.5710 22774 8 C7 5.2611 2.3023 4.0235 C.2 1 GAFN 0.2225 22775 9 C8 5.7920 2.3842 2.7258 C.2 1 GAFN -0.1500 22776 10 C9 5.0407 1.8131 1.7282 C.2 1 GAFN -0.1435 22777 11 C10 4.5912 0.3366 0.0082 C.3 1 GAFN 0.0000 22778 12 O1 4.4781 2.6974 -1.8502 O.3 1 GAFN -0.4300 22779 13 C11 3.7973 3.6589 -2.5345 C.2 1 GAFN 0.6590 22780 14 O2 2.9963 4.4414 -2.0449 O.2 1 GAFN -0.5700 22781 15 C12 4.1673 3.6164 -3.9850 C.3 1 GAFN 0.0610 22782 16 N2 5.9909 2.8683 5.1143 N.2 1 GAFN 0.9070 22783 17 O3 5.8097 4.0716 5.3431 O.3 1 GAFN -0.5200 22784 18 O4 6.8294 2.1405 5.6627 O.2 1 GAFN -0.5200 22785 19 O5 3.5759 1.6357 5.5099 O.3 1 GAFN -0.7500 22786 20 H1 6.2761 1.7915 -0.1151 H 1 GAFN 0.0000 22787 21 H2 4.2481 3.6610 -0.0133 H 1 GAFN 0.0000 22788 22 H3 2.3522 1.6327 -1.0760 H 1 GAFN 0.0000 22789 23 H4 2.1733 2.5998 0.4086 H 1 GAFN 0.0000 22790 24 H5 2.5235 -0.0934 0.7572 H 1 GAFN 0.0000 22791 25 H6 2.3787 0.6971 3.5923 H 1 GAFN 0.1500 22792 26 H7 6.7411 2.8712 2.5275 H 1 GAFN 0.1500 22793 27 H8 5.1213 -0.4782 0.5189 H 1 GAFN 0.0000 22794 28 H9 4.4785 0.0787 -1.0508 H 1 GAFN 0.0000 22795 29 H10 5.2393 3.7958 -4.0996 H 1 GAFN 0.0000 22796 30 H11 3.8911 2.6480 -4.4094 H 1 GAFN 0.0000 22797 31 H12 3.6242 4.4003 -4.5206 H 1 GAFN 0.0000 22798@<TRIPOS>BOND 22799 1 1 20 1 22800 2 1 11 1 22801 3 1 10 1 22802 4 1 2 1 22803 5 2 21 1 22804 6 2 12 1 22805 7 2 3 1 22806 8 3 23 1 22807 9 3 22 1 22808 10 3 4 1 22809 11 4 24 1 22810 12 4 11 1 22811 13 4 5 1 22812 14 5 10 1 22813 15 5 6 2 22814 16 6 25 1 22815 17 6 7 1 22816 18 7 19 1 22817 19 7 8 2 22818 20 8 16 am 22819 21 8 9 1 22820 22 9 26 1 22821 23 9 10 2 22822 24 11 28 1 22823 25 11 27 1 22824 26 12 13 1 22825 27 13 15 1 22826 28 13 14 2 22827 29 15 31 1 22828 30 15 30 1 22829 31 15 29 1 22830 32 16 18 2 22831 33 16 17 1 22832@<TRIPOS>SUBSTRUCTURE 22833 1 GAFN 1 22834@<TRIPOS>COMMENT 22835COMMENT 3-NITRO-5,6,7,8-TETRAHYDRO-5,8-METHANOISOQUINOLIN-6-(EXO)-O 22836@<TRIPOS>MOLECULE 22837GAHPIO 22838 22 21 1 0 0 22839SMALL 22840USER_CHARGES 22841@<TRIPOS>ATOM 22842 1 O1 -3.6927 2.2346 6.4690 O.2 1 UNCH -0.5700 22843 2 O2 -3.9315 1.1824 8.4204 O.3 1 UNCH -0.6500 22844 3 O3 -1.8274 4.3594 6.5385 O.3 1 UNCH -0.4355 22845 4 O4 0.7822 2.4429 7.9358 O.2 1 UNCH -0.5700 22846 5 N1 -1.2252 3.2638 7.1962 N.3 1 UNCH -0.3246 22847 6 C1 -3.2785 2.0361 7.6032 C.2 1 UNCH 0.6590 22848 7 C2 -2.0557 2.6724 8.2567 C.3 1 UNCH 0.3611 22849 8 C3 -2.4769 3.6791 9.3354 C.3 1 UNCH 0.0000 22850 9 C4 -1.3019 4.2394 10.1235 C.3 1 UNCH 0.0000 22851 10 C5 0.1483 3.1933 7.1943 C.2 1 UNCH 0.5690 22852 11 C6 0.8488 4.0855 6.2019 C.3 1 UNCH 0.0610 22853 12 H1 0.7729 5.1277 6.5230 H 1 UNCH 0.0000 22854 13 H2 1.9061 3.8094 6.1483 H 1 UNCH 0.0000 22855 14 H3 0.4138 3.9642 5.2060 H 1 UNCH 0.0000 22856 15 H4 -1.6643 4.8864 10.9288 H 1 UNCH 0.0000 22857 16 H5 -0.7123 3.4353 10.5749 H 1 UNCH 0.0000 22858 17 H6 -0.6434 4.8389 9.4879 H 1 UNCH 0.0000 22859 18 H7 -1.4816 1.8567 8.7131 H 1 UNCH 0.0000 22860 19 H8 -3.0384 4.5086 8.8882 H 1 UNCH 0.0000 22861 20 H9 -3.1628 3.1926 10.0401 H 1 UNCH 0.0000 22862 21 H10 -4.6791 0.8479 7.8809 H 1 UNCH 0.5000 22863 22 H11 -2.3712 3.9039 5.8608 H 1 UNCH 0.4000 22864@<TRIPOS>BOND 22865 1 1 6 2 22866 2 2 6 1 22867 3 2 21 1 22868 4 3 5 1 22869 5 3 22 1 22870 6 4 10 2 22871 7 5 7 1 22872 8 5 10 am 22873 9 6 7 1 22874 10 7 8 1 22875 11 7 18 1 22876 12 8 9 1 22877 13 8 19 1 22878 14 8 20 1 22879 15 9 15 1 22880 16 9 16 1 22881 17 9 17 1 22882 18 10 11 1 22883 19 11 12 1 22884 20 11 13 1 22885 21 11 14 1 22886@<TRIPOS>SUBSTRUCTURE 22887 1 UNCH 1 22888@<TRIPOS>COMMENT 22889COMMENT DL-2-(N-ACETYL-N-HYDROXYAMINO)BUTYRIC ACID 22890@<TRIPOS>MOLECULE 22891GAJTEQ 22892 15 15 1 0 0 22893SMALL 22894USER_CHARGES 22895@<TRIPOS>ATOM 22896 1 S1 2.2301 2.5956 1.2309 S.1 1 GAJT 1.8200 22897 2 O1 0.8031 2.5712 1.5211 O.3 1 GAJT -0.8167 22898 3 O2 2.6199 2.1710 -0.1066 O.2 1 GAJT -0.8167 22899 4 O3 3.1142 2.1971 2.3157 O.2 1 GAJT -0.8167 22900 5 N1 2.5684 4.3894 1.1675 N.2 1 GAJT -0.0920 22901 6 C1 1.8385 5.2152 1.9331 C.2 1 GAJT 0.2110 22902 7 C2 2.0887 6.5840 1.9171 C.2 1 GAJT -0.1500 22903 8 C3 3.1064 7.0772 1.1071 C.2 1 GAJT -0.1500 22904 9 C4 3.8549 6.1949 0.3348 C.2 1 GAJT -0.1500 22905 10 C5 3.5647 4.8349 0.3866 C.2 1 GAJT 0.2110 22906 11 H1 1.0662 4.7648 2.5483 H 1 GAJT 0.1500 22907 12 H2 1.4957 7.2543 2.5335 H 1 GAJT 0.1500 22908 13 H3 3.3184 8.1445 1.0813 H 1 GAJT 0.1500 22909 14 H4 4.6588 6.5575 -0.3003 H 1 GAJT 0.1500 22910 15 H5 4.1151 4.0931 -0.1832 H 1 GAJT 0.1500 22911@<TRIPOS>BOND 22912 1 1 5 1 22913 2 1 4 2 22914 3 1 3 2 22915 4 1 2 1 22916 5 5 10 2 22917 6 5 6 1 22918 7 6 11 1 22919 8 6 7 2 22920 9 7 12 1 22921 10 7 8 1 22922 11 8 13 1 22923 12 8 9 2 22924 13 9 14 1 22925 14 9 10 1 22926 15 10 15 1 22927@<TRIPOS>SUBSTRUCTURE 22928 1 GAJT 1 22929@<TRIPOS>COMMENT 22930COMMENT PYRIDINE-1-SULFONATE 22931@<TRIPOS>MOLECULE 22932GAKGOO 22933 28 30 1 0 0 22934SMALL 22935USER_CHARGES 22936@<TRIPOS>ATOM 22937 1 O1 1.6337 2.1553 5.4825 O.3 1 UNCH -0.2267 22938 2 C2 2.7886 2.8613 5.7673 C.2 1 UNCH 0.7056 22939 3 O2 3.8119 2.7976 5.1008 O.2 1 UNCH -0.5700 22940 4 C3 2.6555 3.7113 6.9737 C.2 1 UNCH -0.1238 22941 5 C31 3.7417 4.5659 7.4842 C.3 1 UNCH 0.1382 22942 6 C32 1.4221 3.4813 7.3780 C.2 1 UNCH 0.1000 22943 7 N4 0.4928 3.7981 8.3289 N.3 1 UNCH -0.5691 22944 8 C5 0.5488 4.8395 9.3371 C.3 1 UNCH 0.3691 22945 9 C6 -0.4613 4.5246 10.4470 C.3 1 UNCH 0.0000 22946 10 C7 -1.8638 4.2179 9.8961 C.3 1 UNCH 0.1382 22947 11 C8 -1.8403 3.3097 8.6975 C.2 1 UNCH -0.2882 22948 12 C81 -0.7056 3.1441 8.0095 C.2 1 UNCH 0.1000 22949 13 C9 -0.4622 2.3295 6.8162 C.2 1 UNCH -0.1382 22950 14 C91 -1.4577 1.4609 6.1479 C.3 1 UNCH 0.1382 22951 15 C92 0.8160 2.5643 6.4796 C.2 1 UNCH 0.0767 22952 16 H311 3.4332 5.1311 8.3678 H 1 UNCH 0.0000 22953 17 H312 4.0541 5.2860 6.7213 H 1 UNCH 0.0000 22954 18 H313 4.6098 3.9592 7.7605 H 1 UNCH 0.0000 22955 19 H51 1.5510 4.9063 9.7735 H 1 UNCH 0.0000 22956 20 H52 0.3153 5.8087 8.8804 H 1 UNCH 0.0000 22957 21 H61 -0.1070 3.6500 11.0094 H 1 UNCH 0.0000 22958 22 H62 -0.5125 5.3575 11.1571 H 1 UNCH 0.0000 22959 23 H71 -2.3658 5.1516 9.6163 H 1 UNCH 0.0000 22960 24 H72 -2.4614 3.7548 10.6895 H 1 UNCH 0.0000 22961 25 H8 -2.7593 2.8149 8.4041 H 1 UNCH 0.1500 22962 26 H911 -1.0284 0.9614 5.2732 H 1 UNCH 0.0000 22963 27 H912 -2.3175 2.0472 5.8082 H 1 UNCH 0.0000 22964 28 H913 -1.8151 0.6851 6.8326 H 1 UNCH 0.0000 22965@<TRIPOS>BOND 22966 1 1 2 1 22967 2 1 15 1 22968 3 2 3 2 22969 4 2 4 1 22970 5 4 5 1 22971 6 4 6 2 22972 7 5 16 1 22973 8 5 17 1 22974 9 5 18 1 22975 10 6 7 1 22976 11 6 15 1 22977 12 7 8 1 22978 13 7 12 1 22979 14 8 9 1 22980 15 8 19 1 22981 16 8 20 1 22982 17 9 10 1 22983 18 9 21 1 22984 19 9 22 1 22985 20 10 11 1 22986 21 10 23 1 22987 22 10 24 1 22988 23 11 12 2 22989 24 11 25 1 22990 25 12 13 1 22991 26 13 14 1 22992 27 13 15 2 22993 28 14 26 1 22994 29 14 27 1 22995 30 14 28 1 22996@<TRIPOS>SUBSTRUCTURE 22997 1 UNCH 1 22998@<TRIPOS>COMMENT 22999COMMENT 3,9-DIMETHYL-2,5,6,7-TETRAHYDROFURO(2,3-B)INDOLIZIN-2-ONE 23000@<TRIPOS>MOLECULE 23001GAKNEL 23002 15 16 1 0 0 23003SMALL 23004USER_CHARGES 23005@<TRIPOS>ATOM 23006 1 CL1 2.1110 0.3329 6.5730 CL 1 GAKN -0.1770 23007 2 O11 -2.3756 0.6054 6.5842 O.3 1 GAKN 0.2418 23008 3 O21 -2.7461 4.5815 8.3392 O.3 1 GAKN -0.5200 23009 4 O31 -1.6470 4.4591 10.2409 O.2 1 GAKN -0.5200 23010 5 N11 -2.5557 1.7276 7.3704 N.2 1 GAKN -0.4097 23011 6 N21 -1.0374 0.3041 6.4190 N.2 1 GAKN -0.4097 23012 7 N31 -1.8405 4.1458 9.0587 N.2 1 GAKN 0.9070 23013 8 C11 -1.3300 2.1582 7.6951 C.2 1 GAKN 0.2888 23014 9 C21 -0.8876 3.2467 8.4692 C.2 1 GAKN 0.1330 23015 10 C31 0.5007 3.4091 8.6620 C.2 1 GAKN -0.1500 23016 11 C41 1.4339 2.5187 8.0796 C.2 1 GAKN -0.1500 23017 12 C51 1.0284 1.4289 7.2901 C.2 1 GAKN 0.1770 23018 13 C61 -0.3581 1.2393 7.0965 C.2 1 GAKN 0.2888 23019 14 H31 0.8707 4.2366 9.2693 H 1 GAKN 0.1500 23020 15 H41 2.4980 2.6835 8.2512 H 1 GAKN 0.1500 23021@<TRIPOS>BOND 23022 1 1 12 1 23023 2 2 5 1 23024 3 2 6 1 23025 4 3 7 1 23026 5 4 7 2 23027 6 5 8 2 23028 7 6 13 2 23029 8 7 9 1 23030 9 8 9 1 23031 10 8 13 1 23032 11 9 10 2 23033 12 10 11 1 23034 13 10 14 1 23035 14 11 12 2 23036 15 11 15 1 23037 16 12 13 1 23038@<TRIPOS>SUBSTRUCTURE 23039 1 GAKN 1 23040@<TRIPOS>COMMENT 23041COMMENT 4-CHLORO-7-NITRO-2,1,3-BENZOXADIAZOLE 23042@<TRIPOS>MOLECULE 23043GAKNIP 23044 20 20 1 0 0 23045SMALL 23046USER_CHARGES 23047@<TRIPOS>ATOM 23048 1 S1 4.6852 0.3735 7.5190 S.2 1 UNCH 0.2505 23049 2 S2 6.6887 -1.7637 6.6839 S.2 1 UNCH 0.2505 23050 3 O1 4.1630 0.9832 8.7885 O.2 1 UNCH -0.5000 23051 4 O2 5.7260 -2.0374 5.5659 O.2 1 UNCH -0.5000 23052 5 C1 5.7493 -0.9863 7.9774 C.2 1 UNCH 0.1120 23053 6 C2 7.6581 -0.3014 6.2037 C.3 1 UNCH 0.1935 23054 7 C3 6.7843 0.8648 5.7572 C.3 1 UNCH 0.0000 23055 8 C4 5.9921 1.4762 6.9028 C.3 1 UNCH 0.1935 23056 9 C5 5.7856 -1.4272 9.2451 C.2 1 UNCH -0.2882 23057 10 C6 6.5775 -2.5615 9.8139 C.3 1 UNCH 0.1382 23058 11 H21 8.3044 -0.0224 7.0427 H 1 UNCH 0.0000 23059 12 H22 8.3038 -0.6146 5.3768 H 1 UNCH 0.0000 23060 13 H31 6.1120 0.5588 4.9464 H 1 UNCH 0.0000 23061 14 H32 7.4403 1.6412 5.3448 H 1 UNCH 0.0000 23062 15 H41 5.4941 2.3896 6.5617 H 1 UNCH 0.0000 23063 16 H42 6.6464 1.7467 7.7389 H 1 UNCH 0.0000 23064 17 H51 5.1610 -0.9231 9.9839 H 1 UNCH 0.1500 23065 18 H61 7.2134 -3.0666 9.0835 H 1 UNCH 0.0000 23066 19 H62 7.2221 -2.1913 10.6173 H 1 UNCH 0.0000 23067 20 H63 5.8981 -3.3066 10.2398 H 1 UNCH 0.0000 23068@<TRIPOS>BOND 23069 1 1 3 2 23070 2 1 5 1 23071 3 1 8 1 23072 4 2 4 2 23073 5 2 5 1 23074 6 2 6 1 23075 7 5 9 2 23076 8 6 7 1 23077 9 6 11 1 23078 10 6 12 1 23079 11 7 8 1 23080 12 7 13 1 23081 13 7 14 1 23082 14 8 15 1 23083 15 8 16 1 23084 16 9 10 1 23085 17 9 17 1 23086 18 10 18 1 23087 19 10 19 1 23088 20 10 20 1 23089@<TRIPOS>SUBSTRUCTURE 23090 1 UNCH 1 23091@<TRIPOS>COMMENT 23092COMMENT 2-ETHYLIDENE-1,3-DITHIANE 1,3-DIOXIDE 23093@<TRIPOS>MOLECULE 23094GAKPEN 23095 20 21 1 0 0 23096SMALL 23097USER_CHARGES 23098@<TRIPOS>ATOM 23099 1 S1 7.7610 6.5939 -3.1493 S.1 1 UNCH 1.3260 23100 2 C2 8.8629 7.9439 -3.0129 C.2 1 UNCH -0.1552 23101 3 C3 8.2187 9.1238 -3.0711 C.2 1 UNCH -0.1784 23102 4 C31 6.7758 8.9719 -3.2321 C.2 1 UNCH 0.0284 23103 5 C4 5.8219 9.9719 -3.3265 C.2 1 UNCH -0.1500 23104 6 C5 4.4774 9.6055 -3.4790 C.2 1 UNCH -0.1500 23105 7 C6 4.0966 8.2524 -3.5358 C.2 1 UNCH -0.1500 23106 8 C7 5.0540 7.2437 -3.4411 C.2 1 UNCH -0.1500 23107 9 C71 6.3701 7.6404 -3.2915 C.2 1 UNCH -0.0090 23108 10 C21 10.3133 7.6903 -2.8555 C.3 1 UNCH 0.1382 23109 11 O1 7.9458 5.9184 -4.4164 O.2 1 UNCH -0.6500 23110 12 O2 7.6665 5.8907 -1.8873 O.2 1 UNCH -0.6500 23111 13 H3 8.6901 10.0943 -3.0084 H 1 UNCH 0.1500 23112 14 H4 6.0989 11.0211 -3.2844 H 1 UNCH 0.1500 23113 15 H5 3.7149 10.3786 -3.5547 H 1 UNCH 0.1500 23114 16 H6 3.0465 7.9933 -3.6546 H 1 UNCH 0.1500 23115 17 H7 4.7812 6.1945 -3.4827 H 1 UNCH 0.1500 23116 18 H211 10.8773 8.6258 -2.7830 H 1 UNCH 0.0000 23117 19 H212 10.7004 7.1300 -3.7122 H 1 UNCH 0.0000 23118 20 H213 10.5055 7.1107 -1.9473 H 1 UNCH 0.0000 23119@<TRIPOS>BOND 23120 1 1 2 1 23121 2 1 9 1 23122 3 1 11 2 23123 4 1 12 2 23124 5 2 3 2 23125 6 2 10 1 23126 7 3 4 1 23127 8 3 13 1 23128 9 4 5 2 23129 10 4 9 1 23130 11 5 6 1 23131 12 5 14 1 23132 13 6 7 2 23133 14 6 15 1 23134 15 7 8 1 23135 16 7 16 1 23136 17 8 9 2 23137 18 8 17 1 23138 19 10 18 1 23139 20 10 19 1 23140 21 10 20 1 23141@<TRIPOS>SUBSTRUCTURE 23142 1 UNCH 1 23143@<TRIPOS>COMMENT 23144COMMENT 2-METHYLBENZO(B)THIOPHENE 1,1-DIOXIDE 23145@<TRIPOS>MOLECULE 23146GAKTAN 23147 15 17 1 0 0 23148SMALL 23149USER_CHARGES 23150@<TRIPOS>ATOM 23151 1 S1 5.4101 2.4722 3.9520 S.3 1 UNCH -0.1380 23152 2 S2 7.1327 -0.2631 0.9597 S.3 1 UNCH -0.0800 23153 3 S3 2.1477 -0.2735 5.0567 S.3 1 UNCH -0.0800 23154 4 C1 4.0627 1.2182 4.3391 C.2 1 UNCH 0.0940 23155 5 C2 4.1594 0.0135 3.5661 C.2 1 UNCH -0.0130 23156 6 C3 5.2800 0.0158 2.6451 C.2 1 UNCH -0.0130 23157 7 C4 6.0541 1.2224 2.7025 C.2 1 UNCH 0.0940 23158 8 C5 7.1034 1.2219 1.8386 C.2 1 UNCH -0.1220 23159 9 C6 5.7317 -0.8951 1.7490 C.2 1 UNCH -0.1100 23160 10 C7 3.1950 -0.9004 3.8338 C.2 1 UNCH -0.1100 23161 11 C8 3.0119 1.2133 5.2012 C.2 1 UNCH -0.1220 23162 12 H5 7.8335 2.0047 1.6883 H 1 UNCH 0.1500 23163 13 H6 5.3488 -1.8747 1.5002 H 1 UNCH 0.1500 23164 14 H7 3.0276 -1.8795 3.4080 H 1 UNCH 0.1500 23165 15 H8 2.7210 1.9940 5.8900 H 1 UNCH 0.1500 23166@<TRIPOS>BOND 23167 1 1 4 1 23168 2 1 7 1 23169 3 2 8 1 23170 4 2 9 1 23171 5 3 10 1 23172 6 3 11 1 23173 7 4 5 1 23174 8 4 11 2 23175 9 5 6 1 23176 10 5 10 2 23177 11 6 7 1 23178 12 6 9 2 23179 13 7 8 2 23180 14 8 12 1 23181 15 9 13 1 23182 16 10 14 1 23183 17 11 15 1 23184@<TRIPOS>SUBSTRUCTURE 23185 1 UNCH 1 23186@<TRIPOS>COMMENT 23187COMMENT DITHIENO(3,4-B.3',4'-D)THIOPHENE 23188@<TRIPOS>MOLECULE 23189GANHUY 23190 9 9 1 0 0 23191SMALL 23192USER_CHARGES 23193@<TRIPOS>ATOM 23194 1 O1 1.7927 1.4765 8.0963 O.2 1 UNCH -0.5700 23195 2 O2 -1.2630 0.8437 7.5970 O.2 1 UNCH -0.5700 23196 3 O4 1.4278 4.3481 6.5521 O.3 1 UNCH -0.5270 23197 4 C1 0.8910 2.0654 7.5583 C.2 1 UNCH 0.6410 23198 5 C2 -0.5509 1.7732 7.3194 C.2 1 UNCH 0.6410 23199 6 C3 -0.6340 3.0665 6.6457 C.2 1 UNCH -0.2210 23200 7 C4 0.6804 3.3534 6.8531 C.2 1 UNCH 0.0060 23201 8 H3 -1.4273 3.6225 6.1532 H 1 UNCH 0.1500 23202 9 H40 2.3335 4.1792 6.8797 H 1 UNCH 0.4500 23203@<TRIPOS>BOND 23204 1 1 4 2 23205 2 2 5 2 23206 3 3 7 1 23207 4 3 9 1 23208 5 4 5 1 23209 6 4 7 1 23210 7 5 6 1 23211 8 6 7 2 23212 9 6 8 1 23213@<TRIPOS>SUBSTRUCTURE 23214 1 UNCH 1 23215@<TRIPOS>COMMENT 23216COMMENT 1-HYDROXYCYCLOBUTENE-3,4-DIONE (AT 133 DEG.K, GROWTH REGULA 23217@<TRIPOS>MOLECULE 23218GAPMEP 23219 17 18 1 0 0 23220SMALL 23221USER_CHARGES 23222@<TRIPOS>ATOM 23223 1 BR1 0.4812 1.4219 7.7517 BR 1 GAPM -0.1100 23224 2 S1 1.4048 2.2869 4.9400 S.1 1 GAPM 1.3260 23225 3 O1 2.4640 3.1956 5.3300 O.2 1 GAPM -0.6500 23226 4 O2 0.1296 2.7418 4.4236 O.2 1 GAPM -0.6500 23227 5 C2 1.1974 1.0135 6.1115 C.2 1 GAPM 0.0930 23228 6 C3 1.6057 -0.1811 5.6581 C.2 1 GAPM -0.1784 23229 7 C31 2.1209 -0.1083 4.2950 C.2 1 GAPM 0.0284 23230 8 C4 2.6224 -1.1415 3.5206 C.2 1 GAPM -0.1500 23231 9 C5 3.0696 -0.8522 2.2240 C.2 1 GAPM -0.1500 23232 10 C6 3.0138 0.4572 1.7123 C.2 1 GAPM -0.1500 23233 11 C7 2.5098 1.4994 2.4886 C.2 1 GAPM -0.1500 23234 12 C71 2.0774 1.1794 3.7624 C.2 1 GAPM -0.0090 23235 13 H3 1.5692 -1.1059 6.2151 H 1 GAPM 0.1500 23236 14 H7 2.4585 2.5157 2.1119 H 1 GAPM 0.1500 23237 15 H6 3.3674 0.6557 0.7024 H 1 GAPM 0.1500 23238 16 H5 3.4669 -1.6520 1.6014 H 1 GAPM 0.1500 23239 17 H4 2.6732 -2.1584 3.8989 H 1 GAPM 0.1500 23240@<TRIPOS>BOND 23241 1 1 5 1 23242 2 2 3 2 23243 3 2 4 2 23244 4 2 5 1 23245 5 2 12 1 23246 6 5 6 2 23247 7 6 7 1 23248 8 6 13 1 23249 9 7 8 2 23250 10 7 12 1 23251 11 8 9 1 23252 12 8 17 1 23253 13 9 10 2 23254 14 9 16 1 23255 15 10 11 1 23256 16 10 15 1 23257 17 11 12 2 23258 18 11 14 1 23259@<TRIPOS>SUBSTRUCTURE 23260 1 GAPM 1 23261@<TRIPOS>COMMENT 23262COMMENT 2-BROMOBENZO(B)THIOPHENE 1,1-DIOXIDE 23263@<TRIPOS>MOLECULE 23264GAVKOD 23265 13 13 1 0 0 23266SMALL 23267USER_CHARGES 23268@<TRIPOS>ATOM 23269 1 O1 5.1065 3.1347 0.4158 O.3 1 GAVK -0.1171 23270 2 O2 4.3225 1.1958 1.3719 O.3 1 GAVK -0.6330 23271 3 N1 6.2967 3.8653 0.4277 N.2 1 GAVK -0.4097 23272 4 N2 5.2974 1.9730 1.2354 N.2 1 GAVK 0.9530 23273 5 N3 7.0607 1.0824 2.5647 N.3 1 GAVK -0.8830 23274 6 C1 7.1469 3.1923 1.2132 C.2 1 GAVK 0.1078 23275 7 C2 6.5503 2.0258 1.7291 C.2 1 GAVK 0.0010 23276 8 C3 8.5165 3.7062 1.4412 C.3 1 GAVK 0.1810 23277 9 H1 6.4517 0.3595 2.9522 H 1 GAVK 0.4000 23278 10 H2 7.9248 1.2126 3.0843 H 1 GAVK 0.4000 23279 11 H31 8.6604 3.9498 2.4987 H 1 GAVK 0.0000 23280 12 H32 8.7125 4.6108 0.8561 H 1 GAVK 0.0000 23281 13 H33 9.2593 2.9540 1.1567 H 1 GAVK 0.0000 23282@<TRIPOS>BOND 23283 1 1 4 1 23284 2 1 3 1 23285 3 2 4 1 23286 4 3 6 2 23287 5 4 7 2 23288 6 5 10 1 23289 7 5 9 1 23290 8 5 7 am 23291 9 6 8 1 23292 10 6 7 1 23293 11 8 13 1 23294 12 8 12 1 23295 13 8 11 1 23296@<TRIPOS>SUBSTRUCTURE 23297 1 GAVK 1 23298@<TRIPOS>COMMENT 23299COMMENT 3-AMINO-4-METHYLFURAZAN N-OXIDE 23300@<TRIPOS>MOLECULE 23301GAVMEV 23302 22 23 1 0 0 23303SMALL 23304USER_CHARGES 23305@<TRIPOS>ATOM 23306 1 C1 2.7087 -1.4086 1.0220 C.2 1 UNCH -0.0130 23307 2 S2 1.8626 0.0214 0.5600 S.3 1 UNCH -0.0800 23308 3 C3 2.8951 0.9582 1.5620 C.2 1 UNCH 0.1981 23309 4 N4 3.8235 0.2884 2.2089 N.2 1 UNCH -0.5653 23310 5 C5 3.7169 -1.0424 1.8965 C.2 1 UNCH 0.2892 23311 6 O6 4.5637 -1.9272 2.4423 O.3 1 UNCH -0.5120 23312 7 C7 2.7050 2.4314 1.6516 C.3 1 UNCH 0.1800 23313 8 C8 2.3345 -2.7182 0.4730 C.2 1 UNCH 0.0530 23314 9 C9 0.9911 -3.1086 0.3525 C.2 1 UNCH -0.1500 23315 10 C10 0.6519 -4.3590 -0.1731 C.2 1 UNCH -0.1500 23316 11 C11 1.6508 -5.2382 -0.5834 C.2 1 UNCH -0.1500 23317 12 C12 2.9885 -4.8700 -0.4661 C.2 1 UNCH -0.1500 23318 13 C13 3.3269 -3.6199 0.0597 C.2 1 UNCH -0.1500 23319 14 H6 5.1429 -1.4079 3.0258 H 1 UNCH 0.4500 23320 15 H72 2.8285 2.9004 0.6703 H 1 UNCH 0.0000 23321 16 H9 0.1905 -2.4486 0.6780 H 1 UNCH 0.1500 23322 17 H11 1.3874 -6.2108 -0.9906 H 1 UNCH 0.1500 23323 18 H13 4.3789 -3.3538 0.1415 H 1 UNCH 0.1500 23324 19 H71 3.4427 2.8714 2.3303 H 1 UNCH 0.0000 23325 20 H73 1.7086 2.6728 2.0352 H 1 UNCH 0.0000 23326 21 H10 -0.3931 -4.6457 -0.2575 H 1 UNCH 0.1500 23327 22 H12 3.7719 -5.5542 -0.7813 H 1 UNCH 0.1500 23328@<TRIPOS>BOND 23329 1 1 2 1 23330 2 1 5 2 23331 3 1 8 1 23332 4 2 3 1 23333 5 3 4 2 23334 6 3 7 1 23335 7 4 5 1 23336 8 5 6 1 23337 9 6 14 1 23338 10 7 15 1 23339 11 7 19 1 23340 12 7 20 1 23341 13 8 9 2 23342 14 8 13 1 23343 15 9 10 1 23344 16 9 16 1 23345 17 10 11 2 23346 18 10 21 1 23347 19 11 12 1 23348 20 11 17 1 23349 21 12 13 2 23350 22 12 22 1 23351 23 13 18 1 23352@<TRIPOS>SUBSTRUCTURE 23353 1 UNCH 1 23354@<TRIPOS>COMMENT 23355COMMENT 2-METHYL-5-PHENYL-THIAZOLIN-4-ONE 23356@<TRIPOS>MOLECULE 23357GAWWOQ 23358 31 32 1 0 0 23359SMALL 23360USER_CHARGES 23361@<TRIPOS>ATOM 23362 1 P1 3.4941 0.9322 -0.0010 P 1 UNCH 1.5103 23363 2 O1 2.1593 1.7625 0.3231 O.3 1 UNCH -0.4212 23364 3 O2 3.6008 0.5127 -1.4354 O.3 1 UNCH -0.7000 23365 4 O3 4.6122 2.0571 0.3421 O.3 1 UNCH -0.5512 23366 5 N1 3.7330 -0.2090 1.1577 N.3 1 UNCH -0.8079 23367 6 O4 0.6507 0.1564 -0.2596 O.2 1 UNCH -0.5700 23368 7 C1 3.8911 0.2545 2.5298 C.3 1 UNCH 0.2700 23369 8 C2 4.9942 1.3096 2.6096 C.3 1 UNCH 0.0000 23370 9 C3 4.7134 2.4864 1.6876 C.3 1 UNCH 0.2800 23371 10 C4 0.9289 1.2860 0.1022 C.2 1 UNCH 0.6338 23372 11 C5 -0.0918 2.3231 0.4083 C.2 1 UNCH 0.0862 23373 12 C6 -1.4411 1.9434 0.4039 C.2 1 UNCH -0.1500 23374 13 C7 -2.4372 2.8796 0.6879 C.2 1 UNCH -0.1500 23375 14 C8 -2.0918 4.1994 0.9746 C.2 1 UNCH -0.1500 23376 15 C9 -0.7523 4.5871 0.9757 C.2 1 UNCH -0.1500 23377 16 C10 0.2480 3.6537 0.6926 C.2 1 UNCH -0.1500 23378 17 C11 2.9249 -1.4174 1.1011 C.3 1 UNCH 0.2700 23379 18 H11 2.9481 0.6725 2.9024 H 1 UNCH 0.0000 23380 19 H12 4.1690 -0.5750 3.1912 H 1 UNCH 0.0000 23381 20 H21 5.9492 0.8481 2.3278 H 1 UNCH 0.0000 23382 21 H22 5.0912 1.6635 3.6419 H 1 UNCH 0.0000 23383 22 H31 5.5329 3.2093 1.7482 H 1 UNCH 0.0000 23384 23 H32 3.7936 3.0064 1.9758 H 1 UNCH 0.0000 23385 24 H111 2.8467 -1.7820 0.0718 H 1 UNCH 0.0000 23386 25 H112 1.9148 -1.2493 1.4864 H 1 UNCH 0.0000 23387 26 H113 3.3853 -2.2219 1.6850 H 1 UNCH 0.0000 23388 27 H6 -1.7228 0.9166 0.1765 H 1 UNCH 0.1500 23389 28 H7 -3.4823 2.5791 0.6813 H 1 UNCH 0.1500 23390 29 H8 -2.8689 4.9286 1.1920 H 1 UNCH 0.1500 23391 30 H9 -0.4873 5.6195 1.1918 H 1 UNCH 0.1500 23392 31 H10 1.2836 3.9838 0.6884 H 1 UNCH 0.1500 23393@<TRIPOS>BOND 23394 1 1 2 1 23395 2 1 3 1 23396 3 1 4 1 23397 4 1 5 1 23398 5 2 10 1 23399 6 4 9 1 23400 7 5 7 1 23401 8 5 17 1 23402 9 6 10 2 23403 10 7 8 1 23404 11 7 18 1 23405 12 7 19 1 23406 13 8 9 1 23407 14 8 20 1 23408 15 8 21 1 23409 16 9 22 1 23410 17 9 23 1 23411 18 10 11 1 23412 19 11 12 2 23413 20 11 16 1 23414 21 12 13 1 23415 22 12 27 1 23416 23 13 14 2 23417 24 13 28 1 23418 25 14 15 1 23419 26 14 29 1 23420 27 15 16 2 23421 28 15 30 1 23422 29 16 31 1 23423 30 17 24 1 23424 31 17 25 1 23425 32 17 26 1 23426@<TRIPOS>SUBSTRUCTURE 23427 1 UNCH 1 23428@<TRIPOS>COMMENT 23429COMMENT 2-BENZOYLOXY-N-METHYL-2-OXO-1,3,2-OXAZAPHOSPHORINANE 23430@<TRIPOS>MOLECULE 23431GEHBOK 23432 32 33 1 0 0 23433SMALL 23434USER_CHARGES 23435@<TRIPOS>ATOM 23436 1 C1 2.4246 2.5895 1.2387 C.3 1 GEHB 0.0280 23437 2 C2 2.5336 3.1825 2.6748 C.3 1 GEHB 0.0000 23438 3 C3 1.5093 2.0980 3.1176 C.3 1 GEHB 0.4010 23439 4 C4 0.9895 2.1204 1.6526 C.3 1 GEHB 0.0000 23440 5 C5 3.4296 1.4976 0.9960 C.2 1 GEHB 0.8710 23441 6 O6 3.0015 0.3025 1.1867 O.2 1 GEHB -0.9000 23442 7 O7 4.6538 1.7854 0.8749 O.3 1 GEHB -0.9000 23443 8 N8 2.1437 0.7784 3.4702 N.3 1 GEHB -0.8220 23444 9 C9 0.4845 2.4683 4.1933 C.2 1 GEHB 0.8710 23445 10 O10 0.0050 3.6365 4.2219 O.2 1 GEHB -0.9000 23446 11 O11 0.2238 1.5068 4.9916 O.3 1 GEHB -0.9000 23447 12 S12 2.5777 3.6584 -0.1509 S.1 1 GEHB 1.2100 23448 13 O13 3.6155 4.6564 0.0647 O.2 1 GEHB -0.6500 23449 14 O14 2.5482 2.9095 -1.3991 O.2 1 GEHB -0.6500 23450 15 C15 1.0750 4.6564 -0.2346 C.2 1 GEHB -0.0090 23451 16 C16 0.9670 5.8031 0.5568 C.2 1 GEHB -0.1500 23452 17 C17 -0.1969 6.5688 0.4961 C.2 1 GEHB -0.1500 23453 18 C18 -1.2343 6.1993 -0.3623 C.2 1 GEHB -0.1500 23454 19 C19 -1.1110 5.0660 -1.1681 C.2 1 GEHB -0.1500 23455 20 C20 0.0473 4.2913 -1.1107 C.2 1 GEHB -0.1500 23456 21 H21 2.1775 4.2139 2.7715 H 1 GEHB 0.0000 23457 22 H22 3.5192 3.1275 3.1488 H 1 GEHB 0.0000 23458 23 H23 0.6402 1.1677 1.2418 H 1 GEHB 0.0000 23459 24 H24 0.1846 2.8468 1.4966 H 1 GEHB 0.0000 23460 25 H25 2.9875 0.8922 4.0298 H 1 GEHB 0.4500 23461 26 H26 1.4461 0.2828 4.0562 H 1 GEHB 0.4500 23462 27 H27 2.3963 0.2169 2.6184 H 1 GEHB 0.4500 23463 28 H28 1.7739 6.1009 1.2219 H 1 GEHB 0.1500 23464 29 H29 -0.2966 7.4506 1.1238 H 1 GEHB 0.1500 23465 30 H30 -2.1413 6.7967 -0.4012 H 1 GEHB 0.1500 23466 31 H31 -1.9186 4.7847 -1.8385 H 1 GEHB 0.1500 23467 32 H32 0.1396 3.4111 -1.7424 H 1 GEHB 0.1500 23468@<TRIPOS>BOND 23469 1 1 2 1 23470 2 1 4 1 23471 3 1 5 1 23472 4 1 12 1 23473 5 2 3 1 23474 6 2 21 1 23475 7 2 22 1 23476 8 3 4 1 23477 9 3 8 1 23478 10 3 9 1 23479 11 4 23 1 23480 12 4 24 1 23481 13 5 6 2 23482 14 5 7 1 23483 15 8 25 1 23484 16 8 26 1 23485 17 8 27 1 23486 18 9 10 2 23487 19 9 11 1 23488 20 12 13 2 23489 21 12 14 2 23490 22 12 15 1 23491 23 15 16 2 23492 24 15 20 1 23493 25 16 17 1 23494 26 16 28 1 23495 27 17 18 2 23496 28 17 29 1 23497 29 18 19 1 23498 30 18 30 1 23499 31 19 20 2 23500 32 19 31 1 23501 33 20 32 1 23502@<TRIPOS>SUBSTRUCTURE 23503 1 GEHB 1 23504@<TRIPOS>COMMENT 23505COMMENT TRANS-2,4-METHANOGLUTAMIC ACID-2-PHENYLSULFONE DIHYDRATE (T 23506@<TRIPOS>MOLECULE 23507GEHPUE 23508 21 20 1 0 0 23509SMALL 23510USER_CHARGES 23511@<TRIPOS>ATOM 23512 1 S1 2.1431 7.1405 11.9129 S.3 1 UNCH 0.0080 23513 2 S2 0.8998 8.7309 11.5236 S.3 1 UNCH 0.0000 23514 3 S3 1.3702 9.3603 9.6248 S.3 1 UNCH 0.0080 23515 4 O1 1.5079 5.8019 9.2175 O.2 1 UNCH -0.5700 23516 5 O2 -0.1086 3.4487 11.1995 O.2 1 UNCH -0.5700 23517 6 O3 -1.1420 9.6580 7.8674 O.2 1 UNCH -0.5700 23518 7 O4 -0.8202 6.2197 7.4187 O.2 1 UNCH -0.5700 23519 8 N1 1.2249 5.7768 11.5338 N.3 1 UNCH -0.4380 23520 9 N2 -0.4180 3.8337 8.9620 N.3 1 UNCH -0.8000 23521 10 N3 0.5782 8.2646 8.6186 N.3 1 UNCH -0.4380 23522 11 N4 -2.1366 7.6931 6.2711 N.3 1 UNCH -0.8000 23523 12 C1 1.0573 5.3183 10.2481 C.2 1 UNCH 0.6300 23524 13 C2 0.1318 4.0891 10.1866 C.2 1 UNCH 0.6300 23525 14 C3 -0.5725 8.5762 7.9376 C.2 1 UNCH 0.6300 23526 15 C4 -1.1746 7.3667 7.1879 C.2 1 UNCH 0.6300 23527 16 H1 0.8058 5.2285 12.2810 H 1 UNCH 0.3700 23528 17 H2 -0.3531 4.5411 8.2263 H 1 UNCH 0.3700 23529 18 H3 -1.1459 3.1383 8.8889 H 1 UNCH 0.3700 23530 19 H4 0.9305 7.3045 8.5769 H 1 UNCH 0.3700 23531 20 H5 -2.4514 8.6563 6.2046 H 1 UNCH 0.3700 23532 21 H6 -2.6404 6.9656 5.7855 H 1 UNCH 0.3700 23533@<TRIPOS>BOND 23534 1 1 2 1 23535 2 1 8 1 23536 3 2 3 1 23537 4 3 10 1 23538 5 4 12 2 23539 6 5 13 2 23540 7 6 14 2 23541 8 7 15 2 23542 9 8 12 am 23543 10 8 16 1 23544 11 9 13 am 23545 12 9 17 1 23546 13 9 18 1 23547 14 10 14 am 23548 15 10 19 1 23549 16 11 15 am 23550 17 11 20 1 23551 18 11 21 1 23552 19 12 13 1 23553 20 14 15 1 23554@<TRIPOS>SUBSTRUCTURE 23555 1 UNCH 1 23556@<TRIPOS>COMMENT 23557COMMENT BIS(OXAMIDO)TRISULFANE 23558@<TRIPOS>MOLECULE 23559GEHXEW 23560 38 40 1 0 0 23561SMALL 23562USER_CHARGES 23563@<TRIPOS>ATOM 23564 1 CL1 3.4972 0.4406 9.0499 CL 1 UNCH -0.0400 23565 2 N3 3.0146 -0.4659 10.4345 N.3 1 UNCH -0.3791 23566 3 C4 3.1891 0.0941 11.6733 C.2 1 UNCH 0.6500 23567 4 O1 4.2681 0.8941 11.8399 O.3 1 UNCH -0.4300 23568 5 N1 2.3389 -0.1686 12.6280 N.2 1 UNCH -0.6960 23569 6 C7 1.3751 -1.1176 11.9656 C.3 1 UNCH 0.6151 23570 7 C8 4.4139 1.5038 13.1303 C.3 1 UNCH 0.2800 23571 8 C9 5.6511 2.3798 13.0999 C.3 1 UNCH 0.0000 23572 9 C1 1.6591 -0.9921 10.4013 C.3 1 UNCH 0.6151 23573 10 N2 0.5864 -0.0791 9.8685 N.2 1 UNCH -0.6960 23574 11 N4 -0.0324 -0.7528 11.9944 N.3 1 UNCH -0.3791 23575 12 CL2 -0.6059 -0.1083 13.4869 CL 1 UNCH -0.0400 23576 13 O4 -1.4467 0.6335 10.7802 O.3 1 UNCH -0.4300 23577 14 C15 -1.6727 1.3944 9.5851 C.3 1 UNCH 0.2800 23578 15 C16 -3.0029 2.1082 9.7262 C.3 1 UNCH 0.0000 23579 16 C10 -0.2808 -0.0512 10.8434 C.2 1 UNCH 0.6500 23580 17 C11 1.6148 -2.5042 12.5856 C.3 1 UNCH 0.0000 23581 18 C12 1.2866 -3.6664 11.6617 C.3 1 UNCH 0.0000 23582 19 C13 2.0453 -3.5308 10.3511 C.3 1 UNCH 0.0000 23583 20 C14 1.5770 -2.2982 9.5938 C.3 1 UNCH 0.0000 23584 21 H81 3.5332 2.1165 13.3526 H 1 UNCH 0.0000 23585 22 H82 4.5301 0.7271 13.8942 H 1 UNCH 0.0000 23586 23 H91 5.5604 3.1479 12.3247 H 1 UNCH 0.0000 23587 24 H92 6.5383 1.7856 12.8570 H 1 UNCH 0.0000 23588 25 H93 5.8068 2.8689 14.0655 H 1 UNCH 0.0000 23589 26 H111 1.0492 -2.6126 13.5193 H 1 UNCH 0.0000 23590 27 H112 2.6717 -2.6000 12.8715 H 1 UNCH 0.0000 23591 28 H121 1.5655 -4.6072 12.1500 H 1 UNCH 0.0000 23592 29 H122 0.2069 -3.7101 11.4756 H 1 UNCH 0.0000 23593 30 H131 3.1242 -3.4741 10.5381 H 1 UNCH 0.0000 23594 31 H132 1.8736 -4.4211 9.7353 H 1 UNCH 0.0000 23595 32 H141 0.5361 -2.4756 9.2890 H 1 UNCH 0.0000 23596 33 H142 2.1438 -2.2103 8.6588 H 1 UNCH 0.0000 23597 34 H151 -1.7042 0.7223 8.7204 H 1 UNCH 0.0000 23598 35 H152 -0.8709 2.1300 9.4567 H 1 UNCH 0.0000 23599 36 H161 -3.2222 2.7045 8.8361 H 1 UNCH 0.0000 23600 37 H162 -3.8131 1.3873 9.8776 H 1 UNCH 0.0000 23601 38 H163 -2.9957 2.7672 10.6008 H 1 UNCH 0.0000 23602@<TRIPOS>BOND 23603 1 1 2 1 23604 2 2 3 am 23605 3 2 9 1 23606 4 3 4 1 23607 5 3 5 2 23608 6 4 7 1 23609 7 5 6 1 23610 8 6 9 1 23611 9 6 11 1 23612 10 6 17 1 23613 11 7 8 1 23614 12 7 21 1 23615 13 7 22 1 23616 14 8 23 1 23617 15 8 24 1 23618 16 8 25 1 23619 17 9 10 1 23620 18 9 20 1 23621 19 10 16 2 23622 20 11 12 1 23623 21 11 16 am 23624 22 13 14 1 23625 23 13 16 1 23626 24 14 15 1 23627 25 14 34 1 23628 26 14 35 1 23629 27 15 36 1 23630 28 15 37 1 23631 29 15 38 1 23632 30 17 18 1 23633 31 17 26 1 23634 32 17 27 1 23635 33 18 19 1 23636 34 18 28 1 23637 35 18 29 1 23638 36 19 20 1 23639 37 19 30 1 23640 38 19 31 1 23641 39 20 32 1 23642 40 20 33 1 23643@<TRIPOS>SUBSTRUCTURE 23644 1 UNCH 1 23645@<TRIPOS>COMMENT 23646COMMENT 2,5-DIETHOXY-3A,6A-TETRAMETHYLENE-1,4-DICHLORO-1,4-DIHYDRO- 23647@<TRIPOS>MOLECULE 23648GEJYOJ 23649 16 15 1 0 0 23650SMALL 23651USER_CHARGES 23652@<TRIPOS>ATOM 23653 1 P1 0.1495 2.3642 2.6035 P 1 GEJY -0.5024 23654 2 F1 1.4214 0.6938 0.9870 F 1 GEJY -0.2220 23655 3 F2 -0.9812 0.5650 4.2519 F 1 GEJY -0.3400 23656 4 F3 -0.8016 -0.1496 2.2161 F 1 GEJY -0.3400 23657 5 F4 0.9500 -0.0667 3.5050 F 1 GEJY -0.3400 23658 6 N1 1.7427 2.8626 0.4089 N.3 1 GEJY -0.7882 23659 7 C1 -0.1747 0.6165 3.1517 C.3 1 GEJY 1.2750 23660 8 C2 1.1456 1.9706 1.2803 C.2 1 GEJY 0.5194 23661 9 C3 1.8127 4.2964 0.6744 C.3 1 GEJY 0.3691 23662 10 C4 2.7178 2.3607 -0.5549 C.3 1 GEJY 0.3691 23663 11 H31 0.8190 4.7132 0.8677 H 1 GEJY 0.0000 23664 12 H32 2.2168 4.8444 -0.1839 H 1 GEJY 0.0000 23665 13 H33 2.4609 4.4955 1.5343 H 1 GEJY 0.0000 23666 14 H41 2.8971 3.0842 -1.3573 H 1 GEJY 0.0000 23667 15 H42 3.6698 2.1525 -0.0559 H 1 GEJY 0.0000 23668 16 H43 2.3622 1.4411 -1.0319 H 1 GEJY 0.0000 23669@<TRIPOS>BOND 23670 1 1 8 2 23671 2 1 7 1 23672 3 2 8 1 23673 4 3 7 1 23674 5 4 7 1 23675 6 5 7 1 23676 7 6 10 1 23677 8 6 9 1 23678 9 6 8 1 23679 10 9 13 1 23680 11 9 12 1 23681 12 9 11 1 23682 13 10 16 1 23683 14 10 15 1 23684 15 10 14 1 23685@<TRIPOS>SUBSTRUCTURE 23686 1 GEJY 1 23687@<TRIPOS>COMMENT 23688COMMENT (Z)-1-DIMETHYLAMINO-1,3,3,3-TETRAFLUORO-2-PHOSPHA-1-PROPENE 23689@<TRIPOS>MOLECULE 23690GEKXEZ 23691 18 17 1 0 0 23692SMALL 23693USER_CHARGES 23694@<TRIPOS>ATOM 23695 1 C1 -0.3964 2.3499 1.3617 C.3 1 GEKX 0.2700 23696 2 C2 -1.6992 1.5594 1.1518 C.3 1 GEKX 0.0000 23697 3 C3 0.7815 1.6301 0.6828 C.3 1 GEKX 0.0000 23698 4 C4 -0.5617 3.7351 0.7062 C.3 1 GEKX 0.0000 23699 5 N1 -0.1286 2.6054 2.7954 N.3 1 GEKX -0.6300 23700 6 N2 -0.0519 1.4139 3.6001 N.3 1 GEKX -0.7200 23701 7 H1 0.7199 3.1736 2.8928 H 1 GEKX 0.3600 23702 8 H2 0.5582 0.6932 3.2106 H 1 GEKX 0.3600 23703 9 H3 -0.9725 0.9874 3.7308 H 1 GEKX 0.3600 23704 10 H21 -1.9465 1.4892 0.0861 H 1 GEKX 0.0000 23705 11 H22 -1.6227 0.5349 1.5324 H 1 GEKX 0.0000 23706 12 H23 -2.5445 2.0441 1.6542 H 1 GEKX 0.0000 23707 13 H31 1.7232 2.1683 0.8418 H 1 GEKX 0.0000 23708 14 H32 0.6234 1.5583 -0.3997 H 1 GEKX 0.0000 23709 15 H33 0.9103 0.6092 1.0577 H 1 GEKX 0.0000 23710 16 H41 -0.7714 3.6423 -0.3659 H 1 GEKX 0.0000 23711 17 H42 -1.3907 4.2944 1.1563 H 1 GEKX 0.0000 23712 18 H43 0.3462 4.3412 0.8112 H 1 GEKX 0.0000 23713@<TRIPOS>BOND 23714 1 1 2 1 23715 2 1 3 1 23716 3 1 4 1 23717 4 1 5 1 23718 5 2 10 1 23719 6 2 11 1 23720 7 2 12 1 23721 8 3 13 1 23722 9 3 14 1 23723 10 3 15 1 23724 11 4 16 1 23725 12 4 17 1 23726 13 4 18 1 23727 14 5 6 1 23728 15 5 7 1 23729 16 6 8 1 23730 17 6 9 1 23731@<TRIPOS>SUBSTRUCTURE 23732 1 GEKX 1 23733@<TRIPOS>COMMENT 23734COMMENT T-BUTYLHYDRAZINE HYDROCHLORIDE 23735@<TRIPOS>MOLECULE 23736GEMCEG 23737 17 17 1 0 0 23738SMALL 23739USER_CHARGES 23740@<TRIPOS>ATOM 23741 1 C1 1.3764 1.3766 5.5410 C.3 1 UNCH 0.0100 23742 2 C2 2.8030 1.3620 4.9641 C.3 1 UNCH 0.0100 23743 3 C3 1.8446 0.2234 4.6754 C.3 1 UNCH -0.2000 23744 4 C4 1.1942 1.1154 6.9525 C.1 1 UNCH 0.4521 23745 5 C5 0.3395 2.3124 4.9720 C.3 1 UNCH 0.0950 23746 6 C6 3.1692 2.2836 3.8278 C.3 1 UNCH 0.0950 23747 7 C7 3.9104 1.0877 5.8542 C.1 1 UNCH 0.4521 23748 8 N1 1.0249 0.9071 8.0802 N.1 1 UNCH -0.5571 23749 9 N2 4.8122 0.8685 6.5488 N.1 1 UNCH -0.5571 23750 10 H1 2.0247 -0.7406 5.1452 H 1 UNCH 0.1000 23751 11 H2 1.4386 0.1260 3.6737 H 1 UNCH 0.1000 23752 12 H3 0.5173 3.3352 5.3215 H 1 UNCH 0.0000 23753 13 H4 0.3369 2.3237 3.8777 H 1 UNCH 0.0000 23754 14 H5 -0.6669 2.0136 5.2873 H 1 UNCH 0.0000 23755 15 H6 4.1065 1.9649 3.3571 H 1 UNCH 0.0000 23756 16 H7 2.4107 2.3026 3.0391 H 1 UNCH 0.0000 23757 17 H8 3.3022 3.3068 4.1954 H 1 UNCH 0.0000 23758@<TRIPOS>BOND 23759 1 1 2 1 23760 2 1 3 1 23761 3 1 4 1 23762 4 1 5 1 23763 5 2 3 1 23764 6 2 6 1 23765 7 2 7 1 23766 8 3 10 1 23767 9 3 11 1 23768 10 4 8 3 23769 11 5 12 1 23770 12 5 13 1 23771 13 5 14 1 23772 14 6 15 1 23773 15 6 16 1 23774 16 6 17 1 23775 17 7 9 3 23776@<TRIPOS>SUBSTRUCTURE 23777 1 UNCH 1 23778@<TRIPOS>COMMENT 23779COMMENT CIS-1,2-DICYANO-1,2-DIMETHYLCYCLOPROPANE 23780@<TRIPOS>MOLECULE 23781GEMCOQ 23782 19 19 1 0 0 23783SMALL 23784USER_CHARGES 23785@<TRIPOS>ATOM 23786 1 C1 3.9926 5.0093 1.0665 C.3 1 UNCH 0.2530 23787 2 C2 5.1885 5.8313 0.6164 C.3 1 UNCH 0.2530 23788 3 C3 4.9484 4.4664 0.0299 C.3 1 UNCH -0.2000 23789 4 C4 3.9635 4.3592 2.3520 C.1 1 UNCH 0.4521 23790 5 C5 2.0338 6.4141 1.2009 C.3 1 UNCH 0.2800 23791 6 C6 5.8779 7.2177 -1.2421 C.3 1 UNCH 0.2800 23792 7 C7 6.2794 6.0423 1.5329 C.1 1 UNCH 0.4521 23793 8 N1 3.9418 3.8372 3.3880 N.1 1 UNCH -0.5571 23794 9 N2 7.1745 6.2081 2.2520 N.1 1 UNCH -0.5571 23795 10 O1 2.6847 5.3435 0.5229 O.3 1 UNCH -0.4280 23796 11 O2 4.8907 6.9644 -0.2474 O.3 1 UNCH -0.4280 23797 12 H1 4.5877 4.3988 -0.9900 H 1 UNCH 0.1000 23798 13 H2 5.6138 3.6564 0.3085 H 1 UNCH 0.1000 23799 14 H3 2.6908 7.2842 1.2868 H 1 UNCH 0.0000 23800 15 H4 1.7089 6.0906 2.1939 H 1 UNCH 0.0000 23801 16 H5 1.1511 6.6986 0.6221 H 1 UNCH 0.0000 23802 17 H6 5.5084 8.0131 -1.8949 H 1 UNCH 0.0000 23803 18 H7 6.0570 6.3248 -1.8480 H 1 UNCH 0.0000 23804 19 H8 6.8104 7.5534 -0.7797 H 1 UNCH 0.0000 23805@<TRIPOS>BOND 23806 1 1 2 1 23807 2 1 3 1 23808 3 1 4 1 23809 4 1 10 1 23810 5 2 3 1 23811 6 2 7 1 23812 7 2 11 1 23813 8 3 12 1 23814 9 3 13 1 23815 10 4 8 3 23816 11 5 10 1 23817 12 5 14 1 23818 13 5 15 1 23819 14 5 16 1 23820 15 6 11 1 23821 16 6 17 1 23822 17 6 18 1 23823 18 6 19 1 23824 19 7 9 3 23825@<TRIPOS>SUBSTRUCTURE 23826 1 UNCH 1 23827@<TRIPOS>COMMENT 23828COMMENT CIS-1,2-DICYANO-1,2-DIMETHOXYCYCLOPROPANE 23829@<TRIPOS>MOLECULE 23830GEMDAD 23831 27 27 1 0 0 23832SMALL 23833USER_CHARGES 23834@<TRIPOS>ATOM 23835 1 C1 2.9196 2.6325 4.1977 C.3 1 UNCH 0.2630 23836 2 C2 4.2322 2.8852 4.9970 C.3 1 UNCH 0.2630 23837 3 C3 4.2752 2.4818 3.5364 C.3 1 UNCH -0.2000 23838 4 C4 2.2098 1.3873 4.4716 C.1 1 UNCH 0.4521 23839 5 N1 1.6090 0.4129 4.6679 N.1 1 UNCH -0.5571 23840 6 N2 2.0903 3.8144 3.7491 N.3 1 UNCH -0.6980 23841 7 C5 1.4277 3.5883 2.4626 C.3 1 UNCH 0.2700 23842 8 C6 1.1151 4.2362 4.7584 C.3 1 UNCH 0.2700 23843 9 C7 4.5765 4.2752 5.2776 C.1 1 UNCH 0.4521 23844 10 N3 4.8809 5.3670 5.5311 N.1 1 UNCH -0.5571 23845 11 N4 4.7048 1.8446 5.9868 N.3 1 UNCH -0.6980 23846 12 C8 4.1339 2.0352 7.3230 C.3 1 UNCH 0.2700 23847 13 C9 6.1646 1.7549 6.0638 C.3 1 UNCH 0.2700 23848 14 H1 4.5757 3.2241 2.8041 H 1 UNCH 0.1000 23849 15 H2 4.6210 1.4836 3.2884 H 1 UNCH 0.1000 23850 16 H3 0.9384 4.5061 2.1180 H 1 UNCH 0.0000 23851 17 H4 0.6732 2.7957 2.5154 H 1 UNCH 0.0000 23852 18 H5 2.1589 3.3149 1.6942 H 1 UNCH 0.0000 23853 19 H6 1.6066 4.4269 5.7184 H 1 UNCH 0.0000 23854 20 H7 0.3319 3.4871 4.9195 H 1 UNCH 0.0000 23855 21 H8 0.6363 5.1746 4.4574 H 1 UNCH 0.0000 23856 22 H9 4.4944 2.9517 7.8031 H 1 UNCH 0.0000 23857 23 H10 4.3850 1.1871 7.9695 H 1 UNCH 0.0000 23858 24 H11 3.0408 2.0829 7.2757 H 1 UNCH 0.0000 23859 25 H12 6.4631 0.9127 6.6980 H 1 UNCH 0.0000 23860 26 H13 6.5931 1.5690 5.0730 H 1 UNCH 0.0000 23861 27 H14 6.6181 2.6668 6.4678 H 1 UNCH 0.0000 23862@<TRIPOS>BOND 23863 1 1 2 1 23864 2 1 3 1 23865 3 1 4 1 23866 4 1 6 1 23867 5 2 3 1 23868 6 2 9 1 23869 7 2 11 1 23870 8 3 14 1 23871 9 3 15 1 23872 10 4 5 3 23873 11 6 7 1 23874 12 6 8 1 23875 13 7 16 1 23876 14 7 17 1 23877 15 7 18 1 23878 16 8 19 1 23879 17 8 20 1 23880 18 8 21 1 23881 19 9 10 3 23882 20 11 12 1 23883 21 11 13 1 23884 22 12 22 1 23885 23 12 23 1 23886 24 12 24 1 23887 25 13 25 1 23888 26 13 26 1 23889 27 13 27 1 23890@<TRIPOS>SUBSTRUCTURE 23891 1 UNCH 1 23892@<TRIPOS>COMMENT 23893COMMENT TRANS-1,2-DICYANO-1,2-BIS(DIMETHYLAMINO)-CYCLOPROPANE 23894@<TRIPOS>MOLECULE 23895GERCUB 23896 19 20 1 0 0 23897SMALL 23898USER_CHARGES 23899@<TRIPOS>ATOM 23900 1 S1 0.2101 2.3125 0.4720 S.1 1 GERC 1.4760 23901 2 C1 0.7905 1.4217 1.9025 C.2 1 GERC 0.7740 23902 3 C2 1.5319 -0.1902 3.2309 C.2 1 GERC 0.3090 23903 4 C3 1.4124 0.9910 3.9869 C.2 1 GERC 0.3090 23904 5 C4 1.7293 1.0460 5.3379 C.2 1 GERC -0.1090 23905 6 C5 2.1788 -0.1561 5.9063 C.2 1 GERC -0.1500 23906 7 C6 2.2988 -1.3414 5.1481 C.2 1 GERC -0.1500 23907 8 C7 1.9755 -1.3851 3.7828 C.2 1 GERC -0.1090 23908 9 N1 1.1383 0.1257 1.9570 N.3 1 GERC -0.7000 23909 10 N2 0.9542 1.9501 3.1269 N.2 1 GERC -0.7000 23910 11 O1 -1.0037 1.5963 0.0831 O.3 1 GERC -0.8167 23911 12 O2 1.3100 2.1933 -0.4839 O.2 1 GERC -0.8167 23912 13 O3 -0.0098 3.6627 0.9961 O.2 1 GERC -0.8167 23913 14 H1 1.6326 1.9618 5.9074 H 1 GERC 0.1500 23914 15 H2 2.4432 -0.1764 6.9641 H 1 GERC 0.1500 23915 16 H3 2.6531 -2.2487 5.6387 H 1 GERC 0.1500 23916 17 H4 2.0631 -2.2872 3.1904 H 1 GERC 0.1500 23917 18 H5 1.0846 -0.4559 1.1256 H 1 GERC 0.4500 23918 19 H6 0.7364 2.9346 3.2748 H 1 GERC 0.4500 23919@<TRIPOS>BOND 23920 1 1 13 2 23921 2 1 12 2 23922 3 1 11 1 23923 4 1 2 1 23924 5 2 10 2 23925 6 2 9 am 23926 7 3 9 1 23927 8 3 8 1 23928 9 3 4 2 23929 10 4 10 1 23930 11 4 5 1 23931 12 5 14 1 23932 13 5 6 2 23933 14 6 15 1 23934 15 6 7 1 23935 16 7 16 1 23936 17 7 8 2 23937 18 8 17 1 23938 19 9 18 1 23939 20 10 19 1 23940@<TRIPOS>SUBSTRUCTURE 23941 1 GERC 1 23942@<TRIPOS>COMMENT 23943COMMENT 2-BENZIMIDAZOLESULFONIC ACID MONOHYDRATE 23944@<TRIPOS>MOLECULE 23945GESCIQ 23946 35 36 1 0 0 23947SMALL 23948USER_CHARGES 23949@<TRIPOS>ATOM 23950 1 S1 -0.2158 1.2600 2.7015 S.3 1 GESC -0.0800 23951 2 C1 1.1890 0.5110 3.3165 C.2 1 GESC 0.2240 23952 3 N1 1.3253 -0.7217 2.8548 N.2 1 GESC -0.1810 23953 4 C2 0.2924 -1.1452 2.0173 C.2 1 GESC 0.1520 23954 5 C3 0.3013 -2.5188 1.4511 C.3 1 GESC 0.1810 23955 6 C4 -0.6541 -0.1519 1.8290 C.2 1 GESC -0.1400 23956 7 C5 -1.9272 -0.1842 1.0265 C.3 1 GESC 0.1800 23957 8 C6 -3.1058 -0.7049 1.8500 C.3 1 GESC 0.2800 23958 9 O1 -2.8541 -2.0461 2.2629 O.3 1 GESC -0.6800 23959 10 C7 2.4655 -1.5540 3.2764 C.3 1 GESC 0.6575 23960 11 N2 5.0116 -0.5866 0.6728 N.2 1 GESC -0.6200 23961 12 C8 5.2659 -1.7952 0.1472 C.2 1 GESC 0.4765 23962 13 C9 6.2607 -1.8835 -0.9675 C.3 1 GESC 0.1435 23963 14 N3 4.7158 -2.9373 0.5945 N.2 1 GESC -0.6200 23964 15 C10 3.8561 -2.8526 1.6133 C.2 1 GESC 0.4100 23965 16 N4 3.3404 -4.0721 2.0498 N.3 1 GESC -0.9000 23966 17 C11 3.4904 -1.6547 2.1947 C.2 1 GESC -0.1435 23967 18 C12 4.1294 -0.5431 1.6825 C.2 1 GESC 0.1600 23968 19 H1 1.8741 1.0058 3.9945 H 1 GESC 0.1500 23969 20 H2 -0.6357 -2.7502 0.9364 H 1 GESC 0.0000 23970 21 H3 0.4268 -3.2708 2.2347 H 1 GESC 0.0000 23971 22 H4 1.0998 -2.6236 0.7123 H 1 GESC 0.0000 23972 23 H5 -2.1626 0.8163 0.6445 H 1 GESC 0.0000 23973 24 H6 -1.7774 -0.8289 0.1520 H 1 GESC 0.0000 23974 25 H7 -4.0155 -0.6969 1.2411 H 1 GESC 0.0000 23975 26 H8 -3.2734 -0.0943 2.7432 H 1 GESC 0.0000 23976 27 H9 -3.6878 -2.3832 2.6425 H 1 GESC 0.4000 23977 28 H10 6.2508 -0.9671 -1.5654 H 1 GESC 0.0000 23978 29 H11 6.0264 -2.7252 -1.6263 H 1 GESC 0.0000 23979 30 H12 7.2638 -2.0258 -0.5555 H 1 GESC 0.0000 23980 31 H13 3.7225 -4.7750 1.4085 H 1 GESC 0.4000 23981 32 H14 3.6676 -4.3104 2.9829 H 1 GESC 0.4000 23982 33 H15 3.9543 0.4592 2.0638 H 1 GESC 0.1500 23983 34 H16 2.9335 -1.1120 4.1661 H 1 GESC 0.0000 23984 35 H17 2.0805 -2.5250 3.6041 H 1 GESC 0.0000 23985@<TRIPOS>BOND 23986 1 1 6 1 23987 2 1 2 1 23988 3 2 19 1 23989 4 2 3 2 23990 5 3 10 1 23991 6 3 4 1 23992 7 4 6 2 23993 8 4 5 1 23994 9 5 22 1 23995 10 5 21 1 23996 11 5 20 1 23997 12 6 7 1 23998 13 7 24 1 23999 14 7 23 1 24000 15 7 8 1 24001 16 8 26 1 24002 17 8 25 1 24003 18 8 9 1 24004 19 9 27 1 24005 20 10 35 1 24006 21 10 34 1 24007 22 10 17 1 24008 23 11 18 1 24009 24 11 12 2 24010 25 12 14 am 24011 26 12 13 1 24012 27 13 30 1 24013 28 13 29 1 24014 29 13 28 1 24015 30 14 15 2 24016 31 15 17 1 24017 32 15 16 am 24018 33 16 32 1 24019 34 16 31 1 24020 35 17 18 2 24021 36 18 33 1 24022@<TRIPOS>SUBSTRUCTURE 24023 1 GESC 1 24024@<TRIPOS>COMMENT 24025COMMENT THIAMINE PICRATE (METABOLIC CATALYZING ACTIVITY) 24026@<TRIPOS>MOLECULE 24027GESNIB 24028 13 14 1 0 0 24029SMALL 24030USER_CHARGES 24031@<TRIPOS>ATOM 24032 1 C1 1.8342 0.0964 6.3504 C.2 1 UNCH -0.0320 24033 2 C2 2.9161 0.8771 6.4815 C.2 1 UNCH -0.1500 24034 3 C3 2.8722 1.7396 7.5848 C.2 1 UNCH -0.1500 24035 4 C4 1.7536 1.7516 8.4651 C.2 1 UNCH -0.1500 24036 5 C5 0.6596 0.9012 8.2571 C.2 1 UNCH -0.1500 24037 6 C6 0.7763 0.1077 7.1829 C.2 1 UNCH -0.0320 24038 7 C7 0.7462 -0.8098 6.0686 C.3 1 UNCH -0.1360 24039 8 H2 3.7540 0.8500 5.7996 H 1 UNCH 0.1500 24040 9 H3 3.7051 2.4131 7.7755 H 1 UNCH 0.1500 24041 10 H4 1.7520 2.4339 9.3124 H 1 UNCH 0.1500 24042 11 H5 -0.2004 0.8922 8.9113 H 1 UNCH 0.1500 24043 12 H71 0.0884 -0.6116 5.2299 H 1 UNCH 0.1000 24044 13 H7 0.8746 -1.8716 6.2461 H 1 UNCH 0.1000 24045@<TRIPOS>BOND 24046 1 1 2 2 24047 2 1 6 1 24048 3 1 7 1 24049 4 2 3 1 24050 5 2 8 1 24051 6 3 4 2 24052 7 3 9 1 24053 8 4 5 1 24054 9 4 10 1 24055 10 5 6 2 24056 11 5 11 1 24057 12 6 7 1 24058 13 7 12 1 24059 14 7 13 1 24060@<TRIPOS>SUBSTRUCTURE 24061 1 UNCH 1 24062@<TRIPOS>COMMENT 24063COMMENT 1H-CYCLOPROPABENZENE (AT 120 DEG.K) 24064@<TRIPOS>MOLECULE 24065GESSUS 24066 26 26 1 0 0 24067SMALL 24068USER_CHARGES 24069@<TRIPOS>ATOM 24070 1 S1 2.7074 3.5913 3.6406 S.1 1 UNCH 1.4470 24071 2 O1 2.2676 2.2450 3.3387 O.2 1 UNCH -0.6500 24072 3 O2 4.0445 4.0317 3.3009 O.2 1 UNCH -0.6500 24073 4 N1 1.5961 4.6820 2.9512 N.3 1 UNCH -0.8494 24074 5 C1 2.4906 3.8440 5.3907 C.2 1 UNCH -0.0090 24075 6 C2 1.5745 3.0583 6.0947 C.2 1 UNCH -0.1500 24076 7 C3 1.4240 3.2422 7.4702 C.2 1 UNCH -0.1500 24077 8 C4 2.1877 4.2036 8.1463 C.2 1 UNCH -0.1435 24078 9 C5 3.1302 4.9579 7.4338 C.2 1 UNCH -0.1500 24079 10 C6 3.2859 4.7791 6.0583 C.2 1 UNCH -0.1500 24080 11 C7 2.0514 4.3707 9.6318 C.3 1 UNCH 0.1435 24081 12 C8 0.1666 4.3732 3.1241 C.3 1 UNCH 0.3557 24082 13 C9 1.9003 6.1164 3.0872 C.3 1 UNCH 0.3557 24083 14 H2 0.9851 2.2992 5.5851 H 1 UNCH 0.1500 24084 15 H3 0.7133 2.6238 8.0152 H 1 UNCH 0.1500 24085 16 H5 3.7560 5.6832 7.9503 H 1 UNCH 0.1500 24086 17 H6 4.0306 5.3614 5.5202 H 1 UNCH 0.1500 24087 18 H71 2.7407 3.6961 10.1489 H 1 UNCH 0.0000 24088 19 H72 2.2724 5.4008 9.9305 H 1 UNCH 0.0000 24089 20 H73 1.0291 4.1508 9.9570 H 1 UNCH 0.0000 24090 21 H81 -0.0382 3.3173 2.9280 H 1 UNCH 0.0000 24091 22 H82 -0.1735 4.6307 4.1310 H 1 UNCH 0.0000 24092 23 H83 -0.4227 4.9488 2.4026 H 1 UNCH 0.0000 24093 24 H91 1.6622 6.4765 4.0919 H 1 UNCH 0.0000 24094 25 H92 2.9506 6.3226 2.8644 H 1 UNCH 0.0000 24095 26 H93 1.3062 6.6872 2.3658 H 1 UNCH 0.0000 24096@<TRIPOS>BOND 24097 1 1 2 2 24098 2 1 3 2 24099 3 1 4 1 24100 4 1 5 1 24101 5 4 12 1 24102 6 4 13 1 24103 7 5 6 2 24104 8 5 10 1 24105 9 6 7 1 24106 10 6 14 1 24107 11 7 8 2 24108 12 7 15 1 24109 13 8 9 1 24110 14 8 11 1 24111 15 9 10 2 24112 16 9 16 1 24113 17 10 17 1 24114 18 11 18 1 24115 19 11 19 1 24116 20 11 20 1 24117 21 12 21 1 24118 22 12 22 1 24119 23 12 23 1 24120 24 13 24 1 24121 25 13 25 1 24122 26 13 26 1 24123@<TRIPOS>SUBSTRUCTURE 24124 1 UNCH 1 24125@<TRIPOS>COMMENT 24126COMMENT N,N-DIMETHYLTOLUENE-P-SULFONAMIDE 24127@<TRIPOS>MOLECULE 24128GETFIU 24129 17 17 1 0 0 24130SMALL 24131USER_CHARGES 24132@<TRIPOS>ATOM 24133 1 C1 -0.0456 4.1189 12.8475 C.2 1 GETF 0.5556 24134 2 C2 -0.7647 4.7645 11.7089 C.2 1 GETF -0.0010 24135 3 C3 -2.0793 5.4088 11.8733 C.2 1 GETF -0.1356 24136 4 C4 -2.6378 5.3480 13.0957 C.2 1 GETF 0.2044 24137 5 C5 -2.0127 4.6737 14.2239 C.2 1 GETF -0.1500 24138 6 C6 -0.8099 4.0909 14.0991 C.2 1 GETF 0.2188 24139 7 N1 -0.1670 4.7381 10.5377 N.1 1 GETF 0.3566 24140 8 N2 0.3154 4.7348 9.5050 N.2 1 GETF -0.3700 24141 9 N3 -3.9548 5.9883 13.2594 N.2 1 GETF 0.8356 24142 10 N4 -0.2534 3.4346 15.2430 N.2 1 GETF 0.8356 24143 11 O1 1.0903 3.7145 12.6923 O.2 1 GETF -0.5700 24144 12 O2 -4.4278 6.6092 12.2992 O.3 1 GETF -0.5200 24145 13 O3 -4.5057 5.8597 14.3594 O.2 1 GETF -0.5200 24146 14 O4 -0.1602 4.1018 16.2813 O.3 1 GETF -0.5200 24147 15 O5 0.0346 2.2398 15.1209 O.2 1 GETF -0.5200 24148 16 H1 -2.5299 5.8935 11.0111 H 1 GETF 0.1500 24149 17 H2 -2.5505 4.6458 15.1712 H 1 GETF 0.1500 24150@<TRIPOS>BOND 24151 1 1 2 1 24152 2 1 6 1 24153 3 1 11 2 24154 4 2 3 1 24155 5 2 7 2 24156 6 3 4 2 24157 7 3 16 1 24158 8 4 5 1 24159 9 4 9 1 24160 10 5 6 2 24161 11 5 17 1 24162 12 6 10 1 24163 13 7 8 2 24164 14 9 12 1 24165 15 9 13 2 24166 16 10 14 1 24167 17 10 15 2 24168@<TRIPOS>SUBSTRUCTURE 24169 1 GETF 1 24170@<TRIPOS>COMMENT 24171COMMENT 2-DIAZO-4,6-DINITROPHENOL 24172@<TRIPOS>MOLECULE 24173GETFOA 24174 17 17 1 0 0 24175SMALL 24176USER_CHARGES 24177@<TRIPOS>ATOM 24178 1 C1 3.5243 0.8668 2.5977 C.2 1 GETF -0.1710 24179 2 C2 3.7762 2.0925 3.2234 C.2 1 GETF 0.1380 24180 3 C3 3.0211 3.2466 2.9971 C.2 1 GETF -0.1500 24181 4 C4 1.9537 3.1695 2.0919 C.2 1 GETF 0.1330 24182 5 C5 1.6288 1.9970 1.4104 C.2 1 GETF 0.1770 24183 6 C6 2.4234 0.8683 1.6827 C.2 1 GETF 0.1330 24184 7 N1 4.8541 2.1203 4.1178 N.1 1 GETF 1.3540 24185 8 N2 5.6615 2.2783 4.8355 N.1 1 GETF -0.4920 24186 9 N3 1.1909 4.3790 1.8807 N.2 1 GETF 0.9070 24187 10 N4 2.0935 -0.3646 0.9762 N.2 1 GETF 0.9070 24188 11 O1 4.2686 -0.1218 2.8770 O.3 1 GETF -0.8290 24189 12 O2 1.7778 5.3017 1.3036 O.3 1 GETF -0.5200 24190 13 O3 0.0604 4.4229 2.3755 O.2 1 GETF -0.5200 24191 14 O4 2.6185 -0.5289 -0.1350 O.3 1 GETF -0.5200 24192 15 O5 1.2405 -1.0966 1.4994 O.2 1 GETF -0.5200 24193 16 CL1 0.3314 1.9597 0.2635 CL 1 GETF -0.1770 24194 17 H1 3.2494 4.1829 3.5036 H 1 GETF 0.1500 24195@<TRIPOS>BOND 24196 1 1 11 1 24197 2 1 6 1 24198 3 1 2 2 24199 4 2 7 1 24200 5 2 3 1 24201 6 3 17 1 24202 7 3 4 2 24203 8 4 9 1 24204 9 4 5 1 24205 10 5 16 1 24206 11 5 6 2 24207 12 6 10 1 24208 13 7 8 3 24209 14 9 13 2 24210 15 9 12 1 24211 16 10 15 2 24212 17 10 14 1 24213@<TRIPOS>SUBSTRUCTURE 24214 1 GETF 1 24215@<TRIPOS>COMMENT 24216COMMENT 2-DIAZO-5-CHLORO-4,6-DINITROPHENOL 24217@<TRIPOS>MOLECULE 24218GETJOE 24219 30 32 1 0 0 24220SMALL 24221USER_CHARGES 24222@<TRIPOS>ATOM 24223 1 S1 4.3271 0.1831 11.7164 S.3 1 GETJ -0.4960 24224 2 P1 4.0174 0.1617 9.6332 P 1 GETJ 1.4213 24225 3 S2 5.0241 -1.2011 8.6536 S.3 1 GETJ -0.6773 24226 4 S3 4.3422 2.1167 8.8649 S.3 1 GETJ -0.3495 24227 5 C1 3.3377 3.1322 9.9075 C.2 1 GETJ 0.1015 24228 6 C2 2.0261 3.4420 9.5350 C.2 1 GETJ -0.1500 24229 7 C3 1.2570 4.3049 10.3178 C.2 1 GETJ -0.1500 24230 8 C4 1.8009 4.8755 11.4668 C.2 1 GETJ -0.1500 24231 9 C5 3.1155 4.5905 11.8302 C.2 1 GETJ -0.1500 24232 10 C6 3.8853 3.7277 11.0479 C.2 1 GETJ -0.1500 24233 11 H1 1.5898 3.0308 8.6272 H 1 GETJ 0.1500 24234 12 H2 0.2340 4.5354 10.0309 H 1 GETJ 0.1500 24235 13 H3 1.1995 5.5426 12.0798 H 1 GETJ 0.1500 24236 14 H4 3.5412 5.0437 12.7222 H 1 GETJ 0.1500 24237 15 H5 4.9179 3.5423 11.3355 H 1 GETJ 0.1500 24238 16 P1B 2.2544 -0.1617 11.8608 P 1 GETJ 1.4213 24239 17 S1B 1.9447 -0.1831 9.7776 S.3 1 GETJ -0.4960 24240 18 S2B 1.2478 1.2011 12.8404 S.3 1 GETJ -0.6773 24241 19 S3B 1.9296 -2.1167 12.6291 S.3 1 GETJ -0.3495 24242 20 C1B 2.9341 -3.1322 11.5865 C.2 1 GETJ 0.1015 24243 21 C2B 4.2457 -3.4420 11.9591 C.2 1 GETJ -0.1500 24244 22 C6B 2.3865 -3.7277 10.4461 C.2 1 GETJ -0.1500 24245 23 C3B 5.0148 -4.3049 11.1762 C.2 1 GETJ -0.1500 24246 24 H1B 4.6820 -3.0308 12.8668 H 1 GETJ 0.1500 24247 25 C5B 3.1563 -4.5905 9.6638 C.2 1 GETJ -0.1500 24248 26 H5B 1.3539 -3.5423 10.1585 H 1 GETJ 0.1500 24249 27 C4B 4.4709 -4.8755 10.0272 C.2 1 GETJ -0.1500 24250 28 H2B 6.0378 -4.5354 11.4632 H 1 GETJ 0.1500 24251 29 H4B 2.7306 -5.0437 8.7718 H 1 GETJ 0.1500 24252 30 H3B 5.0722 -5.5426 9.4143 H 1 GETJ 0.1500 24253@<TRIPOS>BOND 24254 1 1 2 1 24255 2 1 16 1 24256 3 2 3 1 24257 4 2 4 1 24258 5 2 17 1 24259 6 4 5 1 24260 7 5 6 2 24261 8 5 10 1 24262 9 6 7 1 24263 10 6 11 1 24264 11 7 8 2 24265 12 7 12 1 24266 13 8 9 1 24267 14 8 13 1 24268 15 9 10 2 24269 16 9 14 1 24270 17 10 15 1 24271 18 16 17 1 24272 19 16 18 1 24273 20 16 19 1 24274 21 19 20 1 24275 22 20 21 2 24276 23 20 22 1 24277 24 21 23 1 24278 25 21 24 1 24279 26 22 25 2 24280 27 22 26 1 24281 28 23 27 2 24282 29 23 28 1 24283 30 25 27 1 24284 31 25 29 1 24285 32 27 30 1 24286@<TRIPOS>SUBSTRUCTURE 24287 1 GETJ 1 24288@<TRIPOS>COMMENT 24289COMMENT 2,4-BIS(PHENYLTHIO)-1,3-DITHIA-2LAMBDA-5-,4LAMBDA-5--DIPHOS 24290@<TRIPOS>MOLECULE 24291GEWTAD 24292 21 22 1 0 0 24293SMALL 24294USER_CHARGES 24295@<TRIPOS>ATOM 24296 1 N1 0.0050 0.8715 1.6893 N.3 1 GEWT -0.5691 24297 2 C1 1.3425 1.4173 1.9756 C.3 1 GEWT 0.4301 24298 3 C2 1.1494 2.8559 1.5211 C.2 1 GEWT 0.4946 24299 4 O1 1.9867 3.7455 1.5511 O.2 1 GEWT -0.5700 24300 5 C3 -0.2254 3.0591 1.0187 C.2 1 GEWT -0.1356 24301 6 C4 -0.8007 1.8598 1.1582 C.2 1 GEWT -0.0500 24302 7 C5 -0.3085 -0.4687 1.9523 C.2 1 GEWT 0.1000 24303 8 C6 -1.5812 -1.0020 1.6837 C.2 1 GEWT -0.1500 24304 9 C7 -1.8956 -2.3419 1.9463 C.2 1 GEWT -0.1500 24305 10 C8 -0.9388 -3.1902 2.4884 C.2 1 GEWT -0.1500 24306 11 C9 0.3292 -2.6968 2.7664 C.2 1 GEWT -0.1500 24307 12 C10 0.6361 -1.3559 2.5011 C.2 1 GEWT -0.1500 24308 13 H1 1.5717 1.3999 3.0451 H 1 GEWT 0.0000 24309 14 H2 2.1175 0.9428 1.3665 H 1 GEWT 0.0000 24310 15 H3 -0.6207 3.9813 0.6390 H 1 GEWT 0.1500 24311 16 H4 -1.8248 1.6464 0.8833 H 1 GEWT 0.1500 24312 17 H5 -2.3670 -0.3850 1.2602 H 1 GEWT 0.1500 24313 18 H6 -1.1803 -4.2295 2.6929 H 1 GEWT 0.1500 24314 19 H7 1.0861 -3.3514 3.1908 H 1 GEWT 0.1500 24315 20 H8 1.6431 -1.0254 2.7385 H 1 GEWT 0.1500 24316 21 H9 -2.8916 -2.7162 1.7244 H 1 GEWT 0.1500 24317@<TRIPOS>BOND 24318 1 1 7 1 24319 2 1 6 1 24320 3 1 2 1 24321 4 2 14 1 24322 5 2 13 1 24323 6 2 3 1 24324 7 3 5 1 24325 8 3 4 2 24326 9 5 15 1 24327 10 5 6 2 24328 11 6 16 1 24329 12 7 12 1 24330 13 7 8 2 24331 14 8 17 1 24332 15 8 9 1 24333 16 9 21 1 24334 17 9 10 2 24335 18 10 18 1 24336 19 10 11 1 24337 20 11 19 1 24338 21 11 12 2 24339 22 12 20 1 24340@<TRIPOS>SUBSTRUCTURE 24341 1 GEWT 1 24342@<TRIPOS>COMMENT 24343COMMENT 1-PHENYL-1H-PYRROL-3(2H)-ONE 24344@<TRIPOS>MOLECULE 24345GEXGIZ 24346 22 22 1 0 0 24347SMALL 24348USER_CHARGES 24349@<TRIPOS>ATOM 24350 1 O1 -5.6158 0.8601 2.0445 O.2 1 GEXG -0.5700 24351 2 O2 -3.6932 1.4738 1.0958 O.3 1 GEXG -0.6500 24352 3 O3 0.2521 4.4087 2.9853 O.3 1 GEXG -0.6500 24353 4 O4 1.3199 6.1442 2.0791 O.2 1 GEXG -0.5700 24354 5 N1 -3.6355 3.8304 2.5457 N.2 1 GEXG -0.7640 24355 6 N2 -2.0863 5.0450 1.6489 N.3 1 GEXG -0.7640 24356 7 C1 -2.3789 3.8052 2.0733 C.2 1 GEXG 0.6500 24357 8 C2 -3.1742 5.8763 1.8562 C.2 1 GEXG 0.2000 24358 9 C3 -4.1546 5.1079 2.4184 C.2 1 GEXG 0.2000 24359 10 C4 -4.3357 2.6530 3.1007 C.3 1 GEXG 0.5750 24360 11 C5 -4.6444 1.5972 2.0494 C.2 1 GEXG 0.6590 24361 12 C6 -0.7862 5.4352 1.0640 C.3 1 GEXG 0.5750 24362 13 C7 0.3513 5.4033 2.0741 C.2 1 GEXG 0.6590 24363 14 H1 -4.0310 0.7488 0.5187 H 1 GEXG 0.5000 24364 15 H2 -1.7215 2.9425 2.0406 H 1 GEXG 0.1500 24365 16 H3 -3.1129 6.9138 1.5741 H 1 GEXG 0.1500 24366 17 H4 -5.1600 5.3093 2.7475 H 1 GEXG 0.1500 24367 18 H5 -3.7050 2.2098 3.8772 H 1 GEXG 0.0000 24368 19 H6 -5.2775 2.9876 3.5474 H 1 GEXG 0.0000 24369 20 H7 -0.5554 4.7478 0.2447 H 1 GEXG 0.0000 24370 21 H8 -0.8744 6.4521 0.6686 H 1 GEXG 0.0000 24371 22 H9 1.0614 4.5150 3.5389 H 1 GEXG 0.5000 24372@<TRIPOS>BOND 24373 1 1 11 2 24374 2 2 14 1 24375 3 2 11 1 24376 4 3 22 1 24377 5 3 13 1 24378 6 4 13 2 24379 7 5 10 1 24380 8 5 9 1 24381 9 5 7 2 24382 10 6 12 1 24383 11 6 8 1 24384 12 6 7 am 24385 13 7 15 1 24386 14 8 16 1 24387 15 8 9 2 24388 16 9 17 1 24389 17 10 19 1 24390 18 10 18 1 24391 19 10 11 1 24392 20 12 21 1 24393 21 12 20 1 24394 22 12 13 1 24395@<TRIPOS>SUBSTRUCTURE 24396 1 GEXG 1 24397@<TRIPOS>COMMENT 24398COMMENT 1,3-BIS(CARBOXYMETHYL)IMIDAZOLE 24399@<TRIPOS>MOLECULE 24400GEYWOW 24401 32 33 1 0 0 24402SMALL 24403USER_CHARGES 24404@<TRIPOS>ATOM 24405 1 O1 2.9546 4.6445 3.9490 O.3 1 GEYW -0.7500 24406 2 O2 0.6576 0.2302 5.9997 O.3 1 GEYW -0.7500 24407 3 O3 2.2594 1.7015 1.4082 O.2 1 GEYW -0.5700 24408 4 O4 6.5183 4.0204 1.1500 O.3 1 GEYW -0.6800 24409 5 N1 2.4126 3.5762 4.4166 N.2 1 GEYW 0.5710 24410 6 N2 1.2118 1.2672 5.5015 N.2 1 GEYW 0.5710 24411 7 N3 3.7454 3.3484 1.9362 N.3 1 GEYW -0.7301 24412 8 C1 2.2766 2.4161 3.6535 C.2 1 GEYW 0.1757 24413 9 C2 1.6962 1.2504 4.1973 C.2 1 GEYW -0.0540 24414 10 C3 1.3315 2.4336 6.2867 C.2 1 GEYW 0.0895 24415 11 C4 1.9374 3.5871 5.7467 C.2 1 GEYW 0.0895 24416 12 C5 2.0496 4.7408 6.5581 C.2 1 GEYW -0.1500 24417 13 C6 1.5743 4.7554 7.8696 C.2 1 GEYW -0.1500 24418 14 C7 0.9761 3.6195 8.3997 C.2 1 GEYW -0.1500 24419 15 C8 0.8555 2.4709 7.6177 C.2 1 GEYW -0.1500 24420 16 C9 2.7502 2.4538 2.2427 C.2 1 GEYW 0.5438 24421 17 C10 4.2097 3.5395 0.5745 C.3 1 GEYW 0.3001 24422 18 C11 5.3646 4.5359 0.4908 C.3 1 GEYW 0.2800 24423 19 C12 1.5598 -0.0357 3.4334 C.3 1 GEYW 0.1435 24424 20 H1 7.2036 4.7083 1.1034 H 1 GEYW 0.4000 24425 21 H2 3.8726 4.1175 2.6041 H 1 GEYW 0.3700 24426 22 H3 2.5147 5.6415 6.1558 H 1 GEYW 0.1500 24427 23 H4 1.6716 5.6548 8.4740 H 1 GEYW 0.1500 24428 24 H5 0.6023 3.6231 9.4215 H 1 GEYW 0.1500 24429 25 H6 0.3847 1.5849 8.0458 H 1 GEYW 0.1500 24430 26 H7 4.5154 2.5604 0.1893 H 1 GEYW 0.0000 24431 27 H8 3.3605 3.8949 -0.0190 H 1 GEYW 0.0000 24432 28 H9 5.0934 5.4866 0.9615 H 1 GEYW 0.0000 24433 29 H10 5.6249 4.7193 -0.5562 H 1 GEYW 0.0000 24434 30 H11 2.5009 -0.2861 2.9327 H 1 GEYW 0.0000 24435 31 H12 0.7590 0.0505 2.6925 H 1 GEYW 0.0000 24436 32 H13 1.3278 -0.8937 4.0708 H 1 GEYW 0.0000 24437@<TRIPOS>BOND 24438 1 1 5 1 24439 2 2 6 1 24440 3 3 16 2 24441 4 4 20 1 24442 5 4 18 1 24443 6 5 11 1 24444 7 5 8 2 24445 8 6 10 1 24446 9 6 9 2 24447 10 7 21 1 24448 11 7 17 1 24449 12 7 16 am 24450 13 8 16 1 24451 14 8 9 1 24452 15 9 19 1 24453 16 10 15 2 24454 17 10 11 1 24455 18 11 12 2 24456 19 12 22 1 24457 20 12 13 1 24458 21 13 23 1 24459 22 13 14 2 24460 23 14 24 1 24461 24 14 15 1 24462 25 15 25 1 24463 26 17 27 1 24464 27 17 26 1 24465 28 17 18 1 24466 29 18 29 1 24467 30 18 28 1 24468 31 19 32 1 24469 32 19 31 1 24470 33 19 30 1 24471@<TRIPOS>SUBSTRUCTURE 24472 1 GEYW 1 24473@<TRIPOS>COMMENT 24474COMMENT 2-(N-(2-HYDROXYETHYL)CARBOXAMIDE)-3-METHYLQUINOXALINE 1,4-D 24475@<TRIPOS>MOLECULE 24476GICTIV01 24477 20 21 1 0 0 24478SMALL 24479USER_CHARGES 24480@<TRIPOS>ATOM 24481 1 C1 5.6836 1.1208 7.6608 C.2 1 UNCH 0.0365 24482 2 C2 6.2457 1.6643 5.7006 C.2 1 UNCH 0.6410 24483 3 N1 5.5852 0.5174 5.5035 N.2 1 UNCH -0.7068 24484 4 N2 5.2372 0.1918 6.7708 N.3 1 UNCH 0.7256 24485 5 N3 6.3266 2.0672 7.0158 N.2 1 UNCH -0.5653 24486 6 N4 6.7807 2.3356 4.5932 N.2 1 UNCH -0.1250 24487 7 N5 4.4893 -1.0031 7.0579 N.2 1 UNCH 0.8840 24488 8 O1 4.2522 -1.1560 8.2603 O.3 1 UNCH -0.5200 24489 9 O2 4.1962 -1.6932 6.0794 O.2 1 UNCH -0.5200 24490 10 H1 5.5177 1.0597 8.7278 H 1 UNCH 0.1500 24491 11 N4B 7.3705 3.3884 4.9101 N.2 1 UNCH -0.1250 24492 12 C2B 7.9055 4.0597 3.8027 C.2 1 UNCH 0.6410 24493 13 N1B 8.5660 5.2066 3.9998 N.2 1 UNCH -0.7068 24494 14 N3B 7.8246 3.6568 2.4875 N.2 1 UNCH -0.5653 24495 15 N2B 8.9140 5.5322 2.7325 N.3 1 UNCH 0.7256 24496 16 C1B 8.4676 4.6032 1.8425 C.2 1 UNCH 0.0365 24497 17 N5B 9.6619 6.7271 2.4454 N.2 1 UNCH 0.8840 24498 18 H1B 8.6335 4.6643 0.7755 H 1 UNCH 0.1500 24499 19 O1B 9.8990 6.8800 1.2430 O.3 1 UNCH -0.5200 24500 20 O2B 9.9550 7.4172 3.4239 O.2 1 UNCH -0.5200 24501@<TRIPOS>BOND 24502 1 1 4 am 24503 2 1 5 2 24504 3 1 10 1 24505 4 2 3 2 24506 5 2 5 am 24507 6 2 6 am 24508 7 3 4 1 24509 8 4 7 1 24510 9 6 11 2 24511 10 7 8 1 24512 11 7 9 2 24513 12 11 12 am 24514 13 12 13 2 24515 14 12 14 am 24516 15 13 15 1 24517 16 14 16 2 24518 17 15 16 am 24519 18 15 17 1 24520 19 16 18 1 24521 20 17 19 1 24522 21 17 20 2 24523@<TRIPOS>SUBSTRUCTURE 24524 1 UNCH 1 24525@<TRIPOS>COMMENT 24526COMMENT 1,1'-DINITRO-3,3'-AZO-1,2,4-TRIAZOLE (YELLOW POLYMORPH) 24527@<TRIPOS>MOLECULE 24528GIDJUY 24529 26 27 1 0 0 24530SMALL 24531USER_CHARGES 24532@<TRIPOS>ATOM 24533 1 BR1 1.5232 2.1109 11.3103 BR 1 GIDJ -0.2300 24534 2 C1 4.6228 4.7176 10.8565 C.3 1 GIDJ 0.1220 24535 3 C2 4.8024 3.2391 10.4455 C.3 1 GIDJ 0.0000 24536 4 C3 3.6839 2.7189 9.5188 C.3 1 GIDJ 0.0000 24537 5 C4 2.2830 3.2580 9.8774 C.3 1 GIDJ 0.4300 24538 6 C5 2.3502 4.7192 10.3876 C.3 1 GIDJ 0.2800 24539 7 O1 3.0009 5.5483 9.3939 O.3 1 GIDJ -0.4300 24540 8 C6 4.3609 5.5318 9.6191 C.2 1 GIDJ 0.6590 24541 9 O2 5.1828 6.0317 8.8737 O.2 1 GIDJ -0.5700 24542 10 C7 3.2914 4.8952 11.5664 C.3 1 GIDJ 0.0000 24543 11 O3 6.5933 4.4969 12.2331 O.2 1 GIDJ -0.5700 24544 12 C8 5.7712 5.2248 11.6908 C.2 1 GIDJ 0.6590 24545 13 O4 5.7344 6.5785 11.8209 O.3 1 GIDJ -0.4300 24546 14 C9 6.8076 7.1263 12.5900 C.3 1 GIDJ 0.2800 24547 15 C10 1.3734 3.1594 8.7185 C.1 1 GIDJ 0.3571 24548 16 N1 0.6569 3.0783 7.8087 N.1 1 GIDJ -0.5571 24549 17 H1 4.8338 2.6131 11.3471 H 1 GIDJ 0.0000 24550 18 H2 5.7680 3.0979 9.9428 H 1 GIDJ 0.0000 24551 19 H3 3.9388 3.0310 8.4954 H 1 GIDJ 0.0000 24552 20 H4 3.7069 1.6218 9.4955 H 1 GIDJ 0.0000 24553 21 H5 1.3593 5.1342 10.6037 H 1 GIDJ 0.0000 24554 22 H6 3.1929 5.9106 11.9736 H 1 GIDJ 0.0000 24555 23 H7 3.1402 4.2005 12.3962 H 1 GIDJ 0.0000 24556 24 H8 6.7013 8.2145 12.5919 H 1 GIDJ 0.0000 24557 25 H9 6.7555 6.7701 13.6234 H 1 GIDJ 0.0000 24558 26 H10 7.7721 6.8727 12.1391 H 1 GIDJ 0.0000 24559@<TRIPOS>BOND 24560 1 1 5 1 24561 2 2 3 1 24562 3 2 8 1 24563 4 2 10 1 24564 5 2 12 1 24565 6 3 4 1 24566 7 3 17 1 24567 8 3 18 1 24568 9 4 5 1 24569 10 4 19 1 24570 11 4 20 1 24571 12 5 6 1 24572 13 5 15 1 24573 14 6 7 1 24574 15 6 10 1 24575 16 6 21 1 24576 17 7 8 1 24577 18 8 9 2 24578 19 10 22 1 24579 20 10 23 1 24580 21 11 12 2 24581 22 12 13 1 24582 23 13 14 1 24583 24 14 24 1 24584 25 14 25 1 24585 26 14 26 1 24586 27 15 16 3 24587@<TRIPOS>SUBSTRUCTURE 24588 1 GIDJ 1 24589@<TRIPOS>COMMENT 24590COMMENT METHYL C-4-BROMO-T-4-CYANO-6-OXABICYCLO(3.2.1)OCTAN-7-ONE-R 24591@<TRIPOS>MOLECULE 24592GIDMEL 24593 23 24 1 0 0 24594SMALL 24595USER_CHARGES 24596@<TRIPOS>ATOM 24597 1 N1 4.8084 2.2134 10.1827 N.2 1 GIDM -0.1790 24598 2 C1 5.8397 3.0319 10.0028 C.2 1 GIDM 0.7710 24599 3 N2 6.7237 3.2060 11.0483 N.3 1 GIDM -0.9000 24600 4 N3 6.0542 3.7178 8.8758 N.2 1 GIDM -0.6200 24601 5 C2 5.1734 3.5414 7.8784 C.2 1 GIDM 0.4100 24602 6 N4 5.4054 4.2994 6.7386 N.3 1 GIDM -0.9000 24603 7 C3 4.0529 2.7015 7.9922 C.2 1 GIDM 0.0000 24604 8 C4 3.0771 2.5064 6.9867 C.2 1 GIDM -0.1500 24605 9 C5 1.9838 1.6580 7.1922 C.2 1 GIDM 0.1790 24606 10 N5 1.0561 1.4456 6.1682 N.2 1 GIDM -0.4969 24607 11 N6 0.0640 2.1988 6.2530 N.1 1 GIDM 0.6879 24608 12 N7 -0.8373 2.8904 6.3427 N.2 1 GIDM -0.3700 24609 13 C6 1.8677 0.9790 8.4085 C.2 1 GIDM -0.1500 24610 14 C7 2.8133 1.1640 9.4214 C.2 1 GIDM -0.1500 24611 15 C8 3.9013 2.0224 9.2166 C.2 1 GIDM 0.3610 24612 16 H1 4.7119 1.7833 11.0938 H 1 GIDM 0.4570 24613 17 H2 7.1122 2.3641 11.4572 H 1 GIDM 0.4000 24614 18 H3 7.4631 3.8432 10.7463 H 1 GIDM 0.4000 24615 19 H4 6.2646 4.8375 6.8356 H 1 GIDM 0.4000 24616 20 H5 5.3989 3.7750 5.8691 H 1 GIDM 0.4000 24617 21 H6 3.1610 3.0238 6.0311 H 1 GIDM 0.1500 24618 22 H7 1.0316 0.2971 8.5644 H 1 GIDM 0.1500 24619 23 H8 2.6820 0.6247 10.3570 H 1 GIDM 0.1500 24620@<TRIPOS>BOND 24621 1 1 16 1 24622 2 1 15 1 24623 3 1 2 2 24624 4 2 4 am 24625 5 2 3 am 24626 6 3 18 1 24627 7 3 17 1 24628 8 4 5 2 24629 9 5 7 1 24630 10 5 6 am 24631 11 6 20 1 24632 12 6 19 1 24633 13 7 15 2 24634 14 7 8 1 24635 15 8 21 1 24636 16 8 9 2 24637 17 9 13 1 24638 18 9 10 1 24639 19 10 11 2 24640 20 11 12 2 24641 21 13 22 1 24642 22 13 14 2 24643 23 14 23 1 24644 24 14 15 1 24645@<TRIPOS>SUBSTRUCTURE 24646 1 GIDM 1 24647@<TRIPOS>COMMENT 24648COMMENT 2,4-DIAMINO-6-AZIDOQUINAZOLINE HYDROCHLORIDE (DIHYDROFOLATE 24649@<TRIPOS>MOLECULE 24650GIDTIW 24651 37 38 1 0 0 24652SMALL 24653USER_CHARGES 24654@<TRIPOS>ATOM 24655 1 O1 0.9475 8.5654 -0.2556 O.2 1 GIDP -0.5700 24656 2 O2 -2.4642 12.6508 3.1262 O.2 1 GIDP -0.5700 24657 3 O3 1.4659 11.7523 3.7080 O.2 1 GIDP -0.5700 24658 4 O4 -1.4925 3.7326 -1.5638 O.3 1 GIDP -0.6800 24659 5 O5 -1.5591 7.0099 -3.0823 O.3 1 GIDP -0.5600 24660 6 O6 -4.3040 5.8929 -2.7154 O.3 1 GIDP -0.6800 24661 7 N1 -1.1675 8.2676 -1.0880 N.3 1 GIDP -0.4691 24662 8 N2 -0.6873 9.8499 0.6320 N.2 1 GIDP -0.6610 24663 9 N3 -2.4386 11.1007 1.4969 N.3 1 GIDP -0.4900 24664 10 N4 -0.4255 11.8062 2.4553 N.3 1 GIDP -0.4900 24665 11 N5 -0.0491 13.3529 4.1353 N.3 1 GIDP -0.8000 24666 12 C1 -0.2390 8.8811 -0.2386 C.2 1 GIDP 0.8410 24667 13 C2 -1.9405 10.1364 0.6411 C.2 1 GIDP 0.4956 24668 14 C3 -2.9709 9.5121 -0.1991 C.2 1 GIDP -0.1356 24669 15 C4 -2.5082 8.5861 -1.0382 C.2 1 GIDP -0.0410 24670 16 C5 -1.7918 11.8928 2.4259 C.2 1 GIDP 0.6900 24671 17 C6 0.3885 12.2742 3.4446 C.2 1 GIDP 0.6900 24672 18 C7 -0.6502 7.2341 -1.9820 C.3 1 GIDP 0.5801 24673 19 C8 -0.4412 5.8917 -1.2861 C.3 1 GIDP 0.0000 24674 20 C9 -1.6926 5.1325 -1.6570 C.3 1 GIDP 0.2800 24675 21 C10 -1.9032 5.6100 -3.0875 C.3 1 GIDP 0.2800 24676 22 C11 -3.3188 5.4014 -3.6244 C.3 1 GIDP 0.2800 24677 23 H1 -2.3720 3.3160 -1.5363 H 1 GIDP 0.4000 24678 24 H2 -5.1590 5.8430 -3.1792 H 1 GIDP 0.4000 24679 25 H3 -3.4342 11.2727 1.5077 H 1 GIDP 0.3700 24680 26 H4 -0.0334 11.0087 1.9624 H 1 GIDP 0.3700 24681 27 H5 0.4825 13.5853 4.9624 H 1 GIDP 0.3700 24682 28 H6 -1.0530 13.5043 4.1777 H 1 GIDP 0.3700 24683 29 H7 -4.0141 9.7850 -0.1419 H 1 GIDP 0.1500 24684 30 H8 -3.1806 8.0619 -1.7103 H 1 GIDP 0.1500 24685 31 H9 0.2958 7.5888 -2.4078 H 1 GIDP 0.0000 24686 32 H10 -0.2888 5.9578 -0.2043 H 1 GIDP 0.0000 24687 33 H11 0.4393 5.3836 -1.7004 H 1 GIDP 0.0000 24688 34 H12 -2.5079 5.4274 -0.9866 H 1 GIDP 0.0000 24689 35 H13 -1.2049 5.1076 -3.7696 H 1 GIDP 0.0000 24690 36 H14 -3.5133 4.3362 -3.7835 H 1 GIDP 0.0000 24691 37 H15 -3.4438 5.9363 -4.5715 H 1 GIDP 0.0000 24692@<TRIPOS>BOND 24693 1 1 12 2 24694 2 2 16 2 24695 3 3 17 2 24696 4 4 20 1 24697 5 4 23 1 24698 6 5 18 1 24699 7 5 21 1 24700 8 6 22 1 24701 9 6 24 1 24702 10 7 12 am 24703 11 7 15 1 24704 12 7 18 1 24705 13 8 12 am 24706 14 8 13 2 24707 15 9 13 am 24708 16 9 16 am 24709 17 9 25 1 24710 18 10 16 am 24711 19 10 17 am 24712 20 10 26 1 24713 21 11 17 am 24714 22 11 27 1 24715 23 11 28 1 24716 24 13 14 1 24717 25 14 15 2 24718 26 14 29 1 24719 27 15 30 1 24720 28 18 19 1 24721 29 18 31 1 24722 30 19 20 1 24723 31 19 32 1 24724 32 19 33 1 24725 33 20 21 1 24726 34 20 34 1 24727 35 21 22 1 24728 36 21 35 1 24729 37 22 36 1 24730 38 22 37 1 24731@<TRIPOS>SUBSTRUCTURE 24732 1 GIDP 1 24733@<TRIPOS>COMMENT 24734COMMENT N-4--(UREIDOCARBONYL)-2'DEOXYCYTIDINE 24735@<TRIPOS>MOLECULE 24736GIFRAO 24737 32 33 1 0 0 24738SMALL 24739USER_CHARGES 24740@<TRIPOS>ATOM 24741 1 N3 10.4241 0.2002 -1.2780 N.3 1 GIFR -0.9000 24742 2 C14 10.4759 1.0696 -0.1745 C.2 1 GIFR 0.1000 24743 3 C15 9.4547 2.0050 0.0316 C.2 1 GIFR -0.1500 24744 4 C16 9.4462 2.8089 1.1740 C.2 1 GIFR -0.1500 24745 5 C17 10.4388 2.6363 2.1388 C.2 1 GIFR -0.0090 24746 6 C18 11.4303 1.6705 1.9779 C.2 1 GIFR -0.1500 24747 7 C19 11.4283 0.8713 0.8321 C.2 1 GIFR -0.1500 24748 8 S1 10.4396 3.7196 3.5989 S.1 1 GIFR 0.8491 24749 9 O1 11.7923 3.5615 4.1382 O.2 1 GIFR -0.6500 24750 10 O2 10.2300 5.0264 2.9654 O.2 1 GIFR -0.6500 24751 11 N4 9.2413 3.2791 4.5427 N.3 1 GIFR -0.2881 24752 12 C20 9.1098 2.0509 5.0622 C.2 1 GIFR 0.3680 24753 13 N5 8.0064 1.8689 5.8151 N.2 1 GIFR -0.6200 24754 14 C21 7.8146 0.6483 6.3516 C.2 1 GIFR 0.1665 24755 15 C22 8.6931 -0.3960 6.1507 C.2 1 GIFR -0.1500 24756 16 C23 9.7932 -0.1257 5.3650 C.2 1 GIFR 0.1665 24757 17 N6 10.0086 1.0848 4.8196 N.2 1 GIFR -0.6200 24758 18 C24 6.5892 0.4567 7.1895 C.3 1 GIFR 0.1435 24759 19 C25 10.8060 -1.1894 5.0786 C.3 1 GIFR 0.1435 24760 20 H12 9.9560 0.6179 -2.0751 H 1 GIFR 0.4000 24761 21 H13 11.3367 -0.1741 -1.5149 H 1 GIFR 0.4000 24762 22 H14 8.6608 2.1257 -0.6983 H 1 GIFR 0.1500 24763 23 H15 8.6746 3.5587 1.3218 H 1 GIFR 0.1500 24764 24 H16 12.1782 1.5305 2.7529 H 1 GIFR 0.1500 24765 25 H17 12.1834 0.0983 0.7349 H 1 GIFR 0.1500 24766 26 H18 8.5289 -1.3718 6.5838 H 1 GIFR 0.1500 24767 27 H19 6.8678 0.1666 8.2073 H 1 GIFR 0.0000 24768 28 H20 6.0060 1.3815 7.2474 H 1 GIFR 0.0000 24769 29 H21 5.9518 -0.3204 6.7561 H 1 GIFR 0.0000 24770 30 H22 11.2413 -1.5596 6.0120 H 1 GIFR 0.0000 24771 31 H23 10.3386 -2.0226 4.5447 H 1 GIFR 0.0000 24772 32 H24 11.6183 -0.7998 4.4564 H 1 GIFR 0.0000 24773@<TRIPOS>BOND 24774 1 1 2 1 24775 2 1 20 1 24776 3 1 21 1 24777 4 2 3 2 24778 5 2 7 1 24779 6 3 4 1 24780 7 3 22 1 24781 8 4 5 2 24782 9 4 23 1 24783 10 5 6 1 24784 11 5 8 1 24785 12 6 7 2 24786 13 6 24 1 24787 14 7 25 1 24788 15 8 9 2 24789 16 8 10 2 24790 17 8 11 1 24791 18 11 12 am 24792 19 12 13 am 24793 20 12 17 2 24794 21 13 14 2 24795 22 14 15 1 24796 23 14 18 1 24797 24 15 16 2 24798 25 15 26 1 24799 26 16 17 1 24800 27 16 19 1 24801 28 18 27 1 24802 29 18 28 1 24803 30 18 29 1 24804 31 19 30 1 24805 32 19 31 1 24806 33 19 32 1 24807@<TRIPOS>SUBSTRUCTURE 24808 1 GIFR 1 24809@<TRIPOS>COMMENT 24810COMMENT 9-AMINOACRIDINIUM N-1--(4,6-DIMETHYL-2-PYRIMIDINYL)SULFANIL 24811@<TRIPOS>MOLECULE 24812GIGCEE 24813 26 29 1 0 0 24814SMALL 24815USER_CHARGES 24816@<TRIPOS>ATOM 24817 1 C1 7.2590 7.9378 6.7152 C.2 1 GIGC -0.3016 24818 2 C2 6.6206 7.9426 7.9387 C.2 1 GIGC -0.1500 24819 3 C3 6.4184 6.5972 8.3100 C.2 1 GIGC -0.1500 24820 4 C4 7.1090 4.4055 7.2066 C.2 1 GIGC 0.4750 24821 5 N1 7.6777 3.8596 6.1805 N.2 1 GIGC -0.6290 24822 6 C5 8.7494 4.0716 4.0604 C.2 1 GIGC -0.1500 24823 7 C6 9.1711 4.8158 2.9617 C.2 1 GIGC -0.1500 24824 8 N2 9.3076 6.7619 1.7129 N.2 1 GIGC -0.6200 24825 9 C7 8.9963 8.0560 1.5157 C.2 1 GIGC 0.1600 24826 10 C8 8.2630 8.7986 2.4096 C.2 1 GIGC -0.1500 24827 11 C9 7.8583 8.1799 3.5894 C.2 1 GIGC -0.1500 24828 12 N3 7.3616 6.6395 6.2695 N.3 1 GIGC 0.3262 24829 13 C10 6.9447 5.8214 7.2999 C.2 1 GIGC -0.2366 24830 14 C11 8.0961 4.6905 5.1182 C.2 1 GIGC 0.1790 24831 15 C12 8.9034 6.1684 2.8481 C.2 1 GIGC 0.3100 24832 16 C13 8.2076 6.8368 3.8864 C.2 1 GIGC 0.0000 24833 17 C14 7.8834 6.0884 5.0661 C.2 1 GIGC -0.0230 24834 18 H1 7.6747 8.7722 6.1754 H 1 GIGC 0.1500 24835 19 H2 6.3845 8.8228 8.5237 H 1 GIGC 0.1500 24836 20 H3 5.9894 6.2363 9.2363 H 1 GIGC 0.1500 24837 21 H4 6.7639 3.7684 8.0373 H 1 GIGC 0.0600 24838 22 H5 8.9387 3.0017 4.0942 H 1 GIGC 0.1500 24839 23 H6 9.6939 4.3123 2.1510 H 1 GIGC 0.1500 24840 24 H7 9.3461 8.4816 0.5798 H 1 GIGC 0.1500 24841 25 H8 7.9957 9.8265 2.1932 H 1 GIGC 0.1500 24842 26 H9 7.2123 8.7570 4.2393 H 1 GIGC 0.1500 24843@<TRIPOS>BOND 24844 1 1 18 1 24845 2 1 12 1 24846 3 1 2 2 24847 4 2 19 1 24848 5 2 3 1 24849 6 3 20 1 24850 7 3 13 2 24851 8 4 21 1 24852 9 4 13 1 24853 10 4 5 2 24854 11 5 14 1 24855 12 6 22 1 24856 13 6 14 1 24857 14 6 7 2 24858 15 7 23 1 24859 16 7 15 1 24860 17 8 15 1 24861 18 8 9 2 24862 19 9 24 1 24863 20 9 10 1 24864 21 10 25 1 24865 22 10 11 2 24866 23 11 26 1 24867 24 11 16 1 24868 25 12 17 1 24869 26 12 13 1 24870 27 14 17 2 24871 28 15 16 2 24872 29 16 17 1 24873@<TRIPOS>SUBSTRUCTURE 24874 1 GIGC 1 24875@<TRIPOS>COMMENT 24876COMMENT PYRIDO(2,3-H)PYRROLO(1,2-A)QUINOXALINE 7,7,8,8-TETRACYANO-P 24877@<TRIPOS>MOLECULE 24878GIGMUE 24879 28 29 1 0 0 24880SMALL 24881USER_CHARGES 24882@<TRIPOS>ATOM 24883 1 S1 7.2269 4.3601 4.8825 S.3 1 GIGM -0.0800 24884 2 S2 7.6522 2.9723 8.1004 S.3 1 GIGM -0.4600 24885 3 S3 4.4776 0.5403 6.1703 S.3 1 GIGM -0.4600 24886 4 S4 4.8927 2.4261 2.1418 S.3 1 GIGM -0.4600 24887 5 C1 8.4521 3.2917 5.4218 C.2 1 GIGM -0.1400 24888 6 C2 8.9095 2.5016 4.3837 C.2 1 GIGM -0.1500 24889 7 C3 8.1356 2.6619 3.1994 C.2 1 GIGM -0.1500 24890 8 C4 7.0970 3.5550 3.3761 C.2 1 GIGM -0.1400 24891 9 C5 8.9348 3.3042 6.8400 C.3 1 GIGM 0.4100 24892 10 C6 6.8003 1.5104 7.3933 C.3 1 GIGM 0.2300 24893 11 C7 5.3412 1.8625 7.0942 C.3 1 GIGM 0.2300 24894 12 C8 5.0431 0.9061 4.4665 C.3 1 GIGM 0.2300 24895 13 C9 4.2890 2.0807 3.8396 C.3 1 GIGM 0.2300 24896 14 C10 5.9698 3.8755 2.4478 C.3 1 GIGM 0.4100 24897 15 H1 9.7269 1.7966 4.4833 H 1 GIGM 0.1500 24898 16 H2 8.2833 2.0904 2.2899 H 1 GIGM 0.1500 24899 17 H3 9.3833 4.2780 7.0666 H 1 GIGM 0.0000 24900 18 H4 9.7241 2.5560 6.9743 H 1 GIGM 0.0000 24901 19 H5 7.3306 1.1384 6.5142 H 1 GIGM 0.0000 24902 20 H6 6.8398 0.7168 8.1477 H 1 GIGM 0.0000 24903 21 H7 4.7988 1.9928 8.0378 H 1 GIGM 0.0000 24904 22 H8 5.2403 2.7989 6.5416 H 1 GIGM 0.0000 24905 23 H9 6.1225 1.0608 4.4853 H 1 GIGM 0.0000 24906 24 H10 4.8612 -0.0005 3.8781 H 1 GIGM 0.0000 24907 25 H11 4.3453 2.9908 4.4424 H 1 GIGM 0.0000 24908 26 H12 3.2276 1.8241 3.7472 H 1 GIGM 0.0000 24909 27 H13 5.3459 4.6971 2.8152 H 1 GIGM 0.0000 24910 28 H14 6.3783 4.1929 1.4821 H 1 GIGM 0.0000 24911@<TRIPOS>BOND 24912 1 1 5 1 24913 2 1 8 1 24914 3 2 9 1 24915 4 2 10 1 24916 5 3 11 1 24917 6 3 12 1 24918 7 4 13 1 24919 8 4 14 1 24920 9 5 6 2 24921 10 5 9 1 24922 11 6 7 1 24923 12 6 15 1 24924 13 7 8 2 24925 14 7 16 1 24926 15 8 14 1 24927 16 9 17 1 24928 17 9 18 1 24929 18 10 11 1 24930 19 10 19 1 24931 20 10 20 1 24932 21 11 21 1 24933 22 11 22 1 24934 23 12 13 1 24935 24 12 23 1 24936 25 12 24 1 24937 26 13 25 1 24938 27 13 26 1 24939 28 14 27 1 24940 29 14 28 1 24941@<TRIPOS>SUBSTRUCTURE 24942 1 GIGM 1 24943@<TRIPOS>COMMENT 24944COMMENT 2,5,8-TRITHIA(9)(2,5)THIOPHENOPHANE 24945@<TRIPOS>MOLECULE 24946GIHZEC 24947 22 24 1 0 0 24948SMALL 24949USER_CHARGES 24950@<TRIPOS>ATOM 24951 1 O1 3.7695 1.3304 10.0203 O.2 1 UNCH -0.5700 24952 2 O2 0.9093 0.9370 5.5856 O.2 1 UNCH -0.5700 24953 3 O3 -0.7187 1.1408 7.1986 O.3 1 UNCH -0.4300 24954 4 O4 0.9047 -2.2083 7.2005 O.2 1 UNCH -0.5700 24955 5 O5 -0.4390 -1.5548 8.9499 O.3 1 UNCH -0.4300 24956 6 C1 1.4989 0.8745 7.8429 C.3 1 UNCH 0.0000 24957 7 C2 1.5627 -0.4456 8.5862 C.3 1 UNCH 0.0000 24958 8 C3 2.7923 0.1746 8.0379 C.3 1 UNCH -0.1000 24959 9 C4 1.4291 0.8338 9.3234 C.3 1 UNCH -0.1000 24960 10 C5 2.8937 0.8964 9.3088 C.2 1 UNCH 0.5700 24961 11 C6 0.5537 0.9767 6.7522 C.2 1 UNCH 0.7200 24962 12 C7 -1.6859 1.2421 6.1527 C.3 1 UNCH 0.2800 24963 13 C8 0.6606 -1.4908 8.1569 C.2 1 UNCH 0.7200 24964 14 C9 -1.3684 -2.5686 8.5659 C.3 1 UNCH 0.2800 24965 15 H1 3.4816 -0.1891 7.3159 H 1 UNCH 0.1000 24966 16 H2 0.6668 1.1665 9.9838 H 1 UNCH 0.1000 24967 17 H3 -2.6708 1.3603 6.6128 H 1 UNCH 0.0000 24968 18 H4 -1.4865 2.1196 5.5297 H 1 UNCH 0.0000 24969 19 H5 -1.6936 0.3295 5.5483 H 1 UNCH 0.0000 24970 20 H6 -0.9057 -3.5583 8.6324 H 1 UNCH 0.0000 24971 21 H7 -2.2133 -2.5338 9.2591 H 1 UNCH 0.0000 24972 22 H8 -1.7425 -2.3816 7.5543 H 1 UNCH 0.0000 24973@<TRIPOS>BOND 24974 1 1 10 2 24975 2 2 11 2 24976 3 3 11 1 24977 4 3 12 1 24978 5 4 13 2 24979 6 5 13 1 24980 7 5 14 1 24981 8 6 7 1 24982 9 6 8 1 24983 10 6 9 1 24984 11 6 11 1 24985 12 7 8 1 24986 13 7 9 1 24987 14 7 13 1 24988 15 8 10 1 24989 16 8 15 1 24990 17 9 10 1 24991 18 9 16 1 24992 19 12 17 1 24993 20 12 18 1 24994 21 12 19 1 24995 22 14 20 1 24996 23 14 21 1 24997 24 14 22 1 24998@<TRIPOS>SUBSTRUCTURE 24999 1 UNCH 1 25000@<TRIPOS>COMMENT 25001COMMENT DIMETHYL 3-OXOTRICYCLO(2.1.0.0-2,5-)PENTANE-1,5-DICARBOXYLA 25002@<TRIPOS>MOLECULE 25003GIJMOB01 25004 17 18 1 0 0 25005SMALL 25006USER_CHARGES 25007@<TRIPOS>ATOM 25008 1 S1 7.1583 0.6547 1.7257 S.1 1 GIJM 0.8491 25009 2 O1 6.8527 1.3616 0.4872 O.2 1 GIJM -0.6500 25010 3 N1 6.8858 -0.9268 1.7257 N.3 1 GIJM -0.3201 25011 4 C1 8.0495 -1.6000 1.7257 C.2 1 GIJM 0.2638 25012 5 O2 8.2236 -2.8174 1.7257 O.2 1 GIJM -0.5700 25013 6 C2 9.2420 -0.7336 1.7257 C.2 1 GIJM 0.0862 25014 7 C3 10.5714 -1.1086 1.7257 C.2 1 GIJM 0.0825 25015 8 O3 10.9459 -2.4208 1.7257 O.3 1 GIJM -0.5325 25016 9 C4 11.5472 -0.1116 1.7257 C.2 1 GIJM -0.1500 25017 10 C5 11.1732 1.2496 1.7257 C.2 1 GIJM -0.1500 25018 11 C6 9.8244 1.6200 1.7257 C.2 1 GIJM -0.1500 25019 12 C7 8.9017 0.5963 1.7257 C.2 1 GIJM -0.0090 25020 13 O1G 6.8527 1.3616 2.9642 O.2 1 GIJM -0.6500 25021 14 H1 10.0988 -2.9290 1.7257 H 1 GIJM 0.4500 25022 15 H2 12.5973 -0.3878 1.7257 H 1 GIJM 0.1500 25023 16 H3 11.9417 2.0178 1.7257 H 1 GIJM 0.1500 25024 17 H4 9.5018 2.6543 1.7257 H 1 GIJM 0.1500 25025@<TRIPOS>BOND 25026 1 1 13 2 25027 2 1 12 1 25028 3 1 3 1 25029 4 1 2 2 25030 5 3 4 am 25031 6 4 6 1 25032 7 4 5 2 25033 8 6 12 1 25034 9 6 7 2 25035 10 7 9 1 25036 11 7 8 1 25037 12 8 14 1 25038 13 9 15 1 25039 14 9 10 2 25040 15 10 16 1 25041 16 10 11 1 25042 17 11 17 1 25043 18 11 12 2 25044@<TRIPOS>SUBSTRUCTURE 25045 1 GIJM 1 25046@<TRIPOS>COMMENT 25047COMMENT SODIUM 4-HYDROXY-1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE M 25048@<TRIPOS>MOLECULE 25049GIKJIT 25050 14 15 1 0 0 25051SMALL 25052USER_CHARGES 25053@<TRIPOS>ATOM 25054 1 C1 2.0239 2.1875 2.0026 C.2 1 GIJY -0.1050 25055 2 C2 2.4482 1.4075 0.9882 C.2 1 GIJY -0.1356 25056 3 C3 3.6905 2.0071 0.4463 C.2 1 GIJY 0.5646 25057 4 O1 4.4219 1.6654 -0.4577 O.2 1 GIJY -0.5700 25058 5 N1 3.8773 3.1252 1.2305 N.3 1 GIJY 0.2942 25059 6 C4 4.7853 4.1382 1.3186 C.2 1 GIJY -0.3016 25060 7 C5 4.3510 4.9367 2.3570 C.2 1 GIJY 0.0570 25061 8 BR1 5.1736 6.5007 2.9810 BR 1 GIJY -0.0570 25062 9 C6 3.1570 4.3967 2.9083 C.2 1 GIJY -0.1500 25063 10 C7 2.9036 3.2702 2.1732 C.2 1 GIJY -0.1966 25064 11 H1 1.1401 2.0151 2.6022 H 1 GIJY 0.1500 25065 12 H2 2.0068 0.5065 0.6013 H 1 GIJY 0.1500 25066 13 H3 5.6351 4.1977 0.6526 H 1 GIJY 0.1500 25067 14 H4 2.5716 4.7869 3.7302 H 1 GIJY 0.1500 25068@<TRIPOS>BOND 25069 1 1 2 2 25070 2 1 10 1 25071 3 1 11 1 25072 4 2 3 1 25073 5 2 12 1 25074 6 3 4 2 25075 7 3 5 am 25076 8 5 6 1 25077 9 5 10 1 25078 10 6 7 2 25079 11 6 13 1 25080 12 7 8 1 25081 13 7 9 1 25082 14 9 10 2 25083 15 9 14 1 25084@<TRIPOS>SUBSTRUCTURE 25085 1 GIJY 1 25086@<TRIPOS>COMMENT 25087COMMENT 6-BROMOPYRROLIZIN-3-ONE 25088@<TRIPOS>MOLECULE 25089GIKNOD 25090 27 27 1 0 0 25091SMALL 25092USER_CHARGES 25093@<TRIPOS>ATOM 25094 1 S1 0.2575 0.2398 7.3294 S.3 1 UNCH -0.3315 25095 2 C1 0.5210 1.6838 8.4368 C.3 1 UNCH 0.1240 25096 3 C2 0.3810 1.3417 9.9339 C.3 1 UNCH 0.5030 25097 4 N1 0.8851 2.4757 10.7757 N.3 1 UNCH -0.8530 25098 5 C3 1.0937 0.0758 10.4195 C.3 1 UNCH 0.0000 25099 6 C4 1.9164 2.2586 8.1035 C.2 1 UNCH 0.9060 25100 7 O1 2.6301 2.4744 9.1421 O.2 1 UNCH -0.9000 25101 8 O2 2.1358 2.6031 6.9184 O.3 1 UNCH -0.9000 25102 9 C5 -1.5042 0.0428 7.5063 C.2 1 UNCH 0.1015 25103 10 C6 -2.0135 -1.1257 8.0798 C.2 1 UNCH -0.1500 25104 11 C7 -3.3912 -1.2891 8.2387 C.2 1 UNCH -0.1500 25105 12 C8 -4.2657 -0.2893 7.8153 C.2 1 UNCH -0.1500 25106 13 C9 -3.7646 0.8697 7.2246 C.2 1 UNCH -0.1500 25107 14 C10 -2.3871 1.0335 7.0663 C.2 1 UNCH -0.1500 25108 15 H1 -0.1932 2.4758 8.1803 H 1 UNCH 0.0000 25109 16 H2 -0.6815 1.2570 10.1900 H 1 UNCH 0.0000 25110 17 H3 0.4125 3.3635 10.5934 H 1 UNCH 0.4500 25111 18 H4 0.9643 2.2837 11.7740 H 1 UNCH 0.4500 25112 19 H5 1.8719 2.6342 10.4150 H 1 UNCH 0.4500 25113 20 H6 1.0120 -0.0228 11.5082 H 1 UNCH 0.0000 25114 21 H7 2.1587 0.0796 10.1670 H 1 UNCH 0.0000 25115 22 H8 0.6472 -0.8263 9.9912 H 1 UNCH 0.0000 25116 23 H9 -1.3440 -1.9220 8.3968 H 1 UNCH 0.1500 25117 24 H10 -3.7825 -2.2028 8.6791 H 1 UNCH 0.1500 25118 25 H11 -5.3390 -0.4218 7.9275 H 1 UNCH 0.1500 25119 26 H12 -4.4462 1.6394 6.8709 H 1 UNCH 0.1500 25120 27 H13 -2.0105 1.9298 6.5771 H 1 UNCH 0.1500 25121@<TRIPOS>BOND 25122 1 1 2 1 25123 2 1 9 1 25124 3 2 3 1 25125 4 2 6 1 25126 5 2 15 1 25127 6 3 4 1 25128 7 3 5 1 25129 8 3 16 1 25130 9 4 17 1 25131 10 4 18 1 25132 11 4 19 1 25133 12 5 20 1 25134 13 5 21 1 25135 14 5 22 1 25136 15 6 7 2 25137 16 6 8 1 25138 17 9 10 2 25139 18 9 14 1 25140 19 10 11 1 25141 20 10 23 1 25142 21 11 12 2 25143 22 11 24 1 25144 23 12 13 1 25145 24 12 25 1 25146 25 13 14 2 25147 26 13 26 1 25148 27 14 27 1 25149@<TRIPOS>SUBSTRUCTURE 25150 1 UNCH 1 25151@<TRIPOS>COMMENT 25152COMMENT (2S,3R)-3-AMINO-2-PHENYLTHIOBUTANOIC ACID 25153@<TRIPOS>MOLECULE 25154GIKTUP 25155 19 20 1 0 0 25156SMALL 25157USER_CHARGES 25158@<TRIPOS>ATOM 25159 1 C1 3.2188 1.7878 5.9046 C.3 1 UNCH 0.6982 25160 2 C2 0.8664 1.5195 5.8635 C.2 1 UNCH -0.0733 25161 3 C3 0.8992 1.6037 4.5286 C.2 1 UNCH -0.1238 25162 4 C4 2.2085 1.6968 3.8152 C.3 1 UNCH 0.6982 25163 5 C5 3.1078 3.7842 4.4796 C.2 1 UNCH -0.0733 25164 6 C6 3.4385 3.2449 5.6586 C.2 1 UNCH -0.1238 25165 7 C7 -0.3445 1.5458 3.7485 C.2 1 UNCH 0.4956 25166 8 C8 4.0740 4.0641 6.6996 C.2 1 UNCH 0.4956 25167 9 O1 1.9976 1.5718 6.6478 O.3 1 UNCH -0.3567 25168 10 O2 2.5067 3.0682 3.4680 O.3 1 UNCH -0.3567 25169 11 O3 3.2219 1.1060 4.6419 O.3 1 UNCH -0.5600 25170 12 O4 -0.3534 1.5587 2.5245 O.2 1 UNCH -0.5700 25171 13 O5 4.4465 3.5961 7.7677 O.2 1 UNCH -0.5700 25172 14 H1 4.0383 1.3607 6.4916 H 1 UNCH 0.0000 25173 15 H2 -0.0207 1.4119 6.4736 H 1 UNCH 0.1500 25174 16 H3 2.1904 1.1207 2.8844 H 1 UNCH 0.0000 25175 17 H4 3.2577 4.8147 4.1858 H 1 UNCH 0.1500 25176 18 H5 -1.2788 1.4832 4.3316 H 1 UNCH 0.0600 25177 19 H6 4.2043 5.1333 6.4615 H 1 UNCH 0.0600 25178@<TRIPOS>BOND 25179 1 1 6 1 25180 2 1 9 1 25181 3 1 11 1 25182 4 1 14 1 25183 5 2 3 2 25184 6 2 9 1 25185 7 2 15 1 25186 8 3 4 1 25187 9 3 7 1 25188 10 4 10 1 25189 11 4 11 1 25190 12 4 16 1 25191 13 5 6 2 25192 14 5 10 1 25193 15 5 17 1 25194 16 6 8 1 25195 17 7 12 2 25196 18 7 18 1 25197 19 8 13 2 25198 20 8 19 1 25199@<TRIPOS>SUBSTRUCTURE 25200 1 UNCH 1 25201@<TRIPOS>COMMENT 25202COMMENT 2,6,9-TRIOXABICYCLO(3.3.1)NONA-3,7-DIENE-4,8-DICARBALDEHYDE 25203@<TRIPOS>MOLECULE 25204GIMJIV 25205 27 30 1 0 0 25206SMALL 25207USER_CHARGES 25208@<TRIPOS>ATOM 25209 1 CL1 3.3424 10.2951 9.5582 CL 1 GILY -0.2900 25210 2 CL3 1.6724 12.5083 5.1010 CL 1 GILY -0.2090 25211 3 CL4 4.7247 13.6586 5.4436 CL 1 GILY -0.2900 25212 4 CL11 3.4715 13.6273 8.6356 CL 1 GILY -0.2900 25213 5 N1 2.3525 11.0703 7.1896 N.2 1 GILY -0.6960 25214 6 C1 3.6297 10.8955 7.9391 C.3 1 GILY 0.5360 25215 7 C3 2.7421 11.9124 6.2705 C.2 1 GILY 0.5980 25216 8 C4 4.2057 12.2367 6.3078 C.3 1 GILY 0.3510 25217 9 C5 5.0271 10.9658 5.9784 C.3 1 GILY 0.0000 25218 10 C6 4.7505 10.1047 4.7248 C.3 1 GILY 0.0000 25219 11 C7 5.8587 9.0245 4.6706 C.3 1 GILY 0.0000 25220 12 C8 5.4771 8.0784 5.8321 C.3 1 GILY 0.0000 25221 13 C9 4.1933 8.7288 6.4033 C.3 1 GILY 0.0000 25222 14 C10 4.6278 10.0140 7.1404 C.3 1 GILY 0.0000 25223 15 C11 4.3210 12.2769 7.8394 C.3 1 GILY 0.2900 25224 16 C12 3.5616 9.2129 5.0970 C.3 1 GILY 0.0000 25225 17 H5 6.0973 11.2073 6.0440 H 1 GILY 0.0000 25226 18 H6 4.6493 10.6727 3.7984 H 1 GILY 0.0000 25227 19 H71 5.8275 8.4817 3.7188 H 1 GILY 0.0000 25228 20 H72 6.8647 9.4387 4.7911 H 1 GILY 0.0000 25229 21 H81 5.2667 7.0748 5.4448 H 1 GILY 0.0000 25230 22 H82 6.2779 7.9943 6.5737 H 1 GILY 0.0000 25231 23 H9 3.5874 8.0467 7.0020 H 1 GILY 0.0000 25232 24 H10 5.5056 9.8103 7.7700 H 1 GILY 0.0000 25233 25 H11 5.3550 12.2749 8.2039 H 1 GILY 0.0000 25234 26 H121 2.6070 9.7169 5.2055 H 1 GILY 0.0000 25235 27 H122 3.4048 8.3991 4.3774 H 1 GILY 0.0000 25236@<TRIPOS>BOND 25237 1 1 6 1 25238 2 2 7 1 25239 3 3 8 1 25240 4 4 15 1 25241 5 5 6 1 25242 6 5 7 2 25243 7 6 14 1 25244 8 6 15 1 25245 9 7 8 1 25246 10 8 9 1 25247 11 8 15 1 25248 12 9 10 1 25249 13 9 14 1 25250 14 9 17 1 25251 15 10 11 1 25252 16 10 16 1 25253 17 10 18 1 25254 18 11 12 1 25255 19 11 19 1 25256 20 11 20 1 25257 21 12 13 1 25258 22 12 21 1 25259 23 12 22 1 25260 24 13 14 1 25261 25 13 16 1 25262 26 13 23 1 25263 27 14 24 1 25264 28 15 25 1 25265 29 16 26 1 25266 30 16 27 1 25267@<TRIPOS>SUBSTRUCTURE 25268 1 GILY 1 25269@<TRIPOS>COMMENT 25270COMMENT 2,4,5,11-TETRACHLORO-2,5,7,10-DIMETHANO-3-AZABICYCLO(4.4.0) 25271@<TRIPOS>MOLECULE 25272GINMUL 25273 23 24 1 0 0 25274SMALL 25275USER_CHARGES 25276@<TRIPOS>ATOM 25277 1 S1 0.4438 3.5337 5.4708 S.3 1 UNCH -0.2420 25278 2 O1 4.5352 3.7409 8.2995 O.2 1 UNCH -0.5700 25279 3 O2 1.6355 8.4382 7.3275 O.2 1 UNCH -0.5700 25280 4 O3 2.7423 9.9471 6.0002 O.3 1 UNCH -0.4300 25281 5 N1 2.6413 3.5888 7.0158 N.2 1 UNCH -0.6610 25282 6 N2 2.0470 5.5603 5.7626 N.3 1 UNCH -0.2500 25283 7 C1 3.1345 6.2800 6.2449 C.2 1 UNCH -0.0382 25284 8 C2 3.9741 5.6648 7.0993 C.2 1 UNCH -0.1356 25285 9 C3 3.7347 4.2511 7.5232 C.2 1 UNCH 0.7666 25286 10 C4 1.8933 4.2513 6.2059 C.2 1 UNCH 0.6410 25287 11 C5 0.1113 5.0301 4.6274 C.2 1 UNCH -0.0490 25288 12 C6 1.0409 5.9593 4.8967 C.2 1 UNCH -0.0500 25289 13 C7 3.3965 7.6980 5.7986 C.3 1 UNCH 0.1992 25290 14 C8 2.4795 8.6971 6.4822 C.2 1 UNCH 0.6590 25291 15 C9 1.9409 10.9764 6.5843 C.3 1 UNCH 0.2800 25292 16 H1 4.8517 6.1344 7.5253 H 1 UNCH 0.1500 25293 17 H2 -0.7478 5.1589 3.9839 H 1 UNCH 0.1500 25294 18 H3 1.0385 6.9640 4.4979 H 1 UNCH 0.1500 25295 19 H4 4.4283 7.9864 6.0350 H 1 UNCH 0.0000 25296 20 H5 3.2729 7.7795 4.7130 H 1 UNCH 0.0000 25297 21 H6 0.8815 10.8040 6.3701 H 1 UNCH 0.0000 25298 22 H7 2.1158 11.0322 7.6632 H 1 UNCH 0.0000 25299 23 H8 2.2346 11.9294 6.1358 H 1 UNCH 0.0000 25300@<TRIPOS>BOND 25301 1 1 10 1 25302 2 1 11 1 25303 3 2 9 2 25304 4 3 14 2 25305 5 4 14 1 25306 6 4 15 1 25307 7 5 9 am 25308 8 5 10 2 25309 9 6 7 1 25310 10 6 10 am 25311 11 6 12 1 25312 12 7 8 2 25313 13 7 13 1 25314 14 8 9 1 25315 15 8 16 1 25316 16 11 12 2 25317 17 11 17 1 25318 18 12 18 1 25319 19 13 14 1 25320 20 13 19 1 25321 21 13 20 1 25322 22 15 21 1 25323 23 15 22 1 25324 24 15 23 1 25325@<TRIPOS>SUBSTRUCTURE 25326 1 UNCH 1 25327@<TRIPOS>COMMENT 25328COMMENT METHYL 7-OXO-7H-1,4-THIAZOLO(3,2-A)PYRIMIDIN-5-YL ACETATE 25329@<TRIPOS>MOLECULE 25330GIPHES 25331 23 23 1 0 0 25332SMALL 25333USER_CHARGES 25334@<TRIPOS>ATOM 25335 1 O1 2.2676 2.3320 0.6690 O.2 1 GIPH -0.9000 25336 2 O2 1.6586 2.7789 2.8135 O.3 1 GIPH -0.9000 25337 3 O3 4.8791 0.0982 1.1144 O.2 1 GIPH -0.5700 25338 4 O4 5.0916 1.8347 2.4738 O.3 1 GIPH -0.6500 25339 5 C1 2.2325 2.1022 1.9130 C.2 1 GIPH 0.9060 25340 6 C2 2.9196 0.8192 2.3559 C.3 1 GIPH -0.0450 25341 7 C3 4.3417 0.8720 1.8977 C.2 1 GIPH 0.6590 25342 8 C4 2.8223 0.5694 3.8603 C.3 1 GIPH 0.1435 25343 9 C5 3.3439 -0.7892 4.2831 C.2 1 GIPH -0.1435 25344 10 C6 4.5941 -0.9101 4.9033 C.2 1 GIPH -0.1500 25345 11 C7 5.0764 -2.1632 5.2845 C.2 1 GIPH -0.1500 25346 12 C8 4.3144 -3.3063 5.0477 C.2 1 GIPH -0.1500 25347 13 C9 3.0705 -3.1970 4.4282 C.2 1 GIPH -0.1500 25348 14 C10 2.5874 -1.9445 4.0468 C.2 1 GIPH -0.1500 25349 15 H1 2.4296 -0.0013 1.8146 H 1 GIPH 0.0000 25350 16 H2 1.7766 0.6356 4.1904 H 1 GIPH 0.0000 25351 17 H3 3.3524 1.3507 4.4215 H 1 GIPH 0.0000 25352 18 H4 5.1981 -0.0237 5.0840 H 1 GIPH 0.1500 25353 19 H5 6.0491 -2.2448 5.7603 H 1 GIPH 0.1500 25354 20 H6 4.6921 -4.2815 5.3395 H 1 GIPH 0.1500 25355 21 H7 2.4765 -4.0854 4.2348 H 1 GIPH 0.1500 25356 22 H8 1.6187 -1.8668 3.5576 H 1 GIPH 0.1500 25357 23 H9 5.9304 1.7656 1.9785 H 1 GIPH 0.5000 25358@<TRIPOS>BOND 25359 1 1 5 2 25360 2 2 5 1 25361 3 3 7 2 25362 4 4 7 1 25363 5 4 23 1 25364 6 5 6 1 25365 7 6 7 1 25366 8 6 8 1 25367 9 6 15 1 25368 10 8 9 1 25369 11 8 16 1 25370 12 8 17 1 25371 13 9 10 2 25372 14 9 14 1 25373 15 10 11 1 25374 16 10 18 1 25375 17 11 12 2 25376 18 11 19 1 25377 19 12 13 1 25378 20 12 20 1 25379 21 13 14 2 25380 22 13 21 1 25381 23 14 22 1 25382@<TRIPOS>SUBSTRUCTURE 25383 1 GIPH 1 25384@<TRIPOS>COMMENT 25385COMMENT N-METHYLGUANIDINIUM BENZYLHYDROGENMALONATE 25386@<TRIPOS>MOLECULE 25387GIRDOA01 25388 34 36 1 0 0 25389SMALL 25390USER_CHARGES 25391@<TRIPOS>ATOM 25392 1 P1 3.6285 6.3379 0.9575 P 1 UNCH -0.4129 25393 2 N1 1.7729 4.9320 2.3323 N.3 1 UNCH -0.7496 25394 3 C1 3.0343 5.6567 2.6597 C.3 1 UNCH 0.4556 25395 4 C2 1.0310 5.6171 1.2721 C.3 1 UNCH 0.2700 25396 5 C3 2.0177 5.9360 0.1582 C.3 1 UNCH 0.1669 25397 6 C4 4.0317 4.6898 3.3113 C.3 1 UNCH 0.0000 25398 7 C5 0.9311 4.6427 3.4883 C.3 1 UNCH 0.2700 25399 8 H1 0.2353 4.9736 0.8777 H 1 UNCH 0.0000 25400 9 H2 0.5428 6.5283 1.6372 H 1 UNCH 0.0000 25401 10 H3 2.1694 5.0448 -0.4621 H 1 UNCH 0.0000 25402 11 H4 1.6528 6.7314 -0.4971 H 1 UNCH 0.0000 25403 12 H5 5.0466 5.0973 3.3478 H 1 UNCH 0.0000 25404 13 H6 4.0918 3.7457 2.7557 H 1 UNCH 0.0000 25405 14 H7 3.7438 4.4504 4.3410 H 1 UNCH 0.0000 25406 15 H8 1.4815 4.0981 4.2618 H 1 UNCH 0.0000 25407 16 H9 0.1024 3.9904 3.1891 H 1 UNCH 0.0000 25408 17 H10 0.4953 5.5392 3.9411 H 1 UNCH 0.0000 25409 18 C1B 3.3644 8.0263 1.7332 C.3 1 UNCH 0.4556 25410 19 P1B 2.7701 7.3451 3.4354 P 1 UNCH -0.4129 25411 20 N1B 4.6257 8.7511 2.0606 N.3 1 UNCH -0.7496 25412 21 C4B 2.3670 8.9932 1.0816 C.3 1 UNCH 0.0000 25413 22 C3B 4.3809 7.7470 4.2347 C.3 1 UNCH 0.1669 25414 23 C2B 5.3676 8.0660 3.1208 C.3 1 UNCH 0.2700 25415 24 C5B 5.4675 9.0403 0.9046 C.3 1 UNCH 0.2700 25416 25 H5B 1.3520 8.5857 1.0451 H 1 UNCH 0.0000 25417 26 H6B 2.3068 9.9373 1.6372 H 1 UNCH 0.0000 25418 27 H7B 2.6548 9.2326 0.0519 H 1 UNCH 0.0000 25419 28 H3B 4.2292 8.6382 4.8550 H 1 UNCH 0.0000 25420 29 H4B 4.7458 6.9516 4.8899 H 1 UNCH 0.0000 25421 30 H1B 6.1633 8.7094 3.5152 H 1 UNCH 0.0000 25422 31 H2B 5.8558 7.1547 2.7557 H 1 UNCH 0.0000 25423 32 H8B 4.9171 9.5849 0.1311 H 1 UNCH 0.0000 25424 33 H9B 6.2962 9.6926 1.2038 H 1 UNCH 0.0000 25425 34 H10B 5.9033 8.1438 0.4518 H 1 UNCH 0.0000 25426@<TRIPOS>BOND 25427 1 1 3 1 25428 2 1 5 1 25429 3 1 18 1 25430 4 2 3 1 25431 5 2 4 1 25432 6 2 7 1 25433 7 3 6 1 25434 8 3 19 1 25435 9 4 5 1 25436 10 4 8 1 25437 11 4 9 1 25438 12 5 10 1 25439 13 5 11 1 25440 14 6 12 1 25441 15 6 13 1 25442 16 6 14 1 25443 17 7 15 1 25444 18 7 16 1 25445 19 7 17 1 25446 20 18 19 1 25447 21 18 20 1 25448 22 18 21 1 25449 23 19 22 1 25450 24 20 23 1 25451 25 20 24 1 25452 26 21 25 1 25453 27 21 26 1 25454 28 21 27 1 25455 29 22 23 1 25456 30 22 28 1 25457 31 22 29 1 25458 32 23 30 1 25459 33 23 31 1 25460 34 24 32 1 25461 35 24 33 1 25462 36 24 34 1 25463@<TRIPOS>SUBSTRUCTURE 25464 1 UNCH 1 25465@<TRIPOS>COMMENT 25466COMMENT 2,3,7,8-TETRAMETHYL-3,8-DIAZA-1,6-DIPHOSPHATRICYCLO(5.3.0.0 25467@<TRIPOS>MOLECULE 25468GOHVUU 25469 14 15 1 0 0 25470SMALL 25471USER_CHARGES 25472@<TRIPOS>ATOM 25473 1 N1 2.0068 6.3954 9.3915 N.3 1 UNCH -0.1200 25474 2 C1 2.4388 6.3617 8.0605 C.2 1 UNCH 0.6900 25475 3 N2 1.8599 5.2750 7.4605 N.3 1 UNCH -0.4900 25476 4 C2 1.2266 4.5033 8.3982 C.2 1 UNCH 0.6900 25477 5 N3 1.2329 5.2088 9.6072 N.3 1 UNCH -0.1200 25478 6 C3 1.6932 4.6351 10.7981 C.2 1 UNCH 0.6900 25479 7 N4 2.6150 5.4883 11.3442 N.3 1 UNCH -0.4900 25480 8 C4 2.9054 6.4935 10.4604 C.2 1 UNCH 0.6900 25481 9 O1 3.1649 7.1530 7.4828 O.2 1 UNCH -0.5700 25482 10 O2 0.7274 3.4160 8.1620 O.2 1 UNCH -0.5700 25483 11 O3 1.3409 3.5893 11.3171 O.2 1 UNCH -0.5700 25484 12 O4 3.7783 7.3263 10.6379 O.2 1 UNCH -0.5700 25485 13 H1 2.0439 4.9831 6.5149 H 1 UNCH 0.3700 25486 14 H2 3.1449 5.2941 12.1777 H 1 UNCH 0.3700 25487@<TRIPOS>BOND 25488 1 1 2 am 25489 2 1 5 1 25490 3 1 8 am 25491 4 2 3 am 25492 5 2 9 2 25493 6 3 4 am 25494 7 3 13 1 25495 8 4 5 am 25496 9 4 10 2 25497 10 5 6 am 25498 11 6 7 am 25499 12 6 11 2 25500 13 7 8 am 25501 14 7 14 1 25502 15 8 12 2 25503@<TRIPOS>SUBSTRUCTURE 25504 1 UNCH 1 25505@<TRIPOS>COMMENT 25506COMMENT (1,2,4)TRIAZOLO(1,2-A)(1,2,4)TRIAZOLE-1,3,5,7(2H,6H)-TETRON 25507@<TRIPOS>MOLECULE 25508GOJCIR 25509 21 21 1 0 0 25510SMALL 25511USER_CHARGES 25512@<TRIPOS>ATOM 25513 1 O1 2.1084 23.5070 -1.1324 O.3 1 GOJB -0.5600 25514 2 C1 2.3485 22.7231 0.0485 C.3 1 GOJB 0.5100 25515 3 H1 1.5422 21.9832 0.1224 H 1 GOJB 0.0000 25516 4 S1 2.3055 23.7623 1.5603 S.3 1 GOJB -0.4600 25517 5 C2 0.4686 24.0670 1.6580 C.3 1 GOJB 0.7500 25518 6 S2 -0.3031 24.1161 -0.0448 S.3 1 GOJB -0.4600 25519 7 C3 1.1593 24.5828 -1.0526 C.3 1 GOJB 0.5100 25520 8 H2 1.6559 25.4269 -0.5611 H 1 GOJB 0.0000 25521 9 C4 3.6766 21.8957 -0.1205 C.3 1 GOJB 0.8700 25522 10 CL1 5.1084 22.9656 -0.3072 CL 1 GOJB -0.2900 25523 11 CL2 3.5689 20.8591 -1.5943 CL 1 GOJB -0.2900 25524 12 CL3 3.9508 20.7965 1.2771 CL 1 GOJB -0.2900 25525 13 CL4 -0.2173 22.5504 2.4299 CL 1 GOJB -0.2900 25526 14 C5 0.1043 25.3389 2.5396 C.3 1 GOJB 0.8700 25527 15 CL5 0.7714 25.2435 4.2212 CL 1 GOJB -0.2900 25528 16 CL6 -1.6837 25.5819 2.7111 CL 1 GOJB -0.2900 25529 17 CL7 0.7582 26.8676 1.8102 CL 1 GOJB -0.2900 25530 18 C6 0.7992 25.0842 -2.5016 C.3 1 GOJB 0.8700 25531 19 CL8 0.0102 23.8008 -3.4785 CL 1 GOJB -0.2900 25532 20 CL9 2.3021 25.5897 -3.3638 CL 1 GOJB -0.2900 25533 21 CL10 -0.2821 26.5220 -2.4448 CL 1 GOJB -0.2900 25534@<TRIPOS>BOND 25535 1 1 2 1 25536 2 1 7 1 25537 3 2 3 1 25538 4 2 4 1 25539 5 2 9 1 25540 6 4 5 1 25541 7 5 6 1 25542 8 5 13 1 25543 9 5 14 1 25544 10 6 7 1 25545 11 7 8 1 25546 12 7 18 1 25547 13 9 10 1 25548 14 9 11 1 25549 15 9 12 1 25550 16 14 15 1 25551 17 14 16 1 25552 18 14 17 1 25553 19 18 19 1 25554 20 18 20 1 25555 21 18 21 1 25556@<TRIPOS>SUBSTRUCTURE 25557 1 GOJB 1 25558@<TRIPOS>COMMENT 25559COMMENT TRANS-4-CHLORO-2,4,6-TRIS(TRICHLOROMETHYL)-1-OXA-3,5-DITHIA 25560@<TRIPOS>MOLECULE 25561GOJKIZ 25562 20 21 1 0 0 25563SMALL 25564USER_CHARGES 25565@<TRIPOS>ATOM 25566 1 C1 3.1260 0.6673 12.4257 C.2 1 UNCH 0.4115 25567 2 N1 2.7732 -0.6012 12.7844 N.2 1 UNCH -0.6200 25568 3 C2 3.7273 -1.4244 13.2765 C.2 1 UNCH 0.1600 25569 4 C3 5.0527 -1.0602 13.4308 C.2 1 UNCH -0.1500 25570 5 C4 5.4248 0.2224 13.0488 C.2 1 UNCH -0.1500 25571 6 C5 4.4486 1.0875 12.5336 C.2 1 UNCH 0.1330 25572 7 S1 1.7548 1.6386 11.8412 S.3 1 UNCH -0.1565 25573 8 C6 1.6329 2.8618 13.0746 C.2 1 UNCH 0.5710 25574 9 N2 0.6827 3.8019 13.0364 N.2 1 UNCH -0.7068 25575 10 N3 0.9802 4.5330 14.1206 N.3 1 UNCH 0.2996 25576 11 C7 2.0666 4.0342 14.7651 C.2 1 UNCH 0.0365 25577 12 N4 2.5041 2.9743 14.1273 N.2 1 UNCH -0.5653 25578 13 N5 4.8733 2.3994 12.1006 N.2 1 UNCH 0.9070 25579 14 O1 5.5919 3.0462 12.8769 O.3 1 UNCH -0.5200 25580 15 O2 4.5609 2.7582 10.9578 O.2 1 UNCH -0.5200 25581 16 H1 3.3816 -2.4173 13.5533 H 1 UNCH 0.1500 25582 17 H2 5.7771 -1.7602 13.8338 H 1 UNCH 0.1500 25583 18 H3 6.4605 0.5398 13.1472 H 1 UNCH 0.1500 25584 19 H4 0.4117 5.3412 14.3484 H 1 UNCH 0.2700 25585 20 H5 2.4818 4.4716 15.6619 H 1 UNCH 0.1500 25586@<TRIPOS>BOND 25587 1 1 2 2 25588 2 1 6 1 25589 3 1 7 1 25590 4 2 3 1 25591 5 3 4 2 25592 6 3 16 1 25593 7 4 5 1 25594 8 4 17 1 25595 9 5 6 2 25596 10 5 18 1 25597 11 6 13 1 25598 12 7 8 1 25599 13 8 9 2 25600 14 8 12 am 25601 15 9 10 1 25602 16 10 11 am 25603 17 10 19 1 25604 18 11 12 2 25605 19 11 20 1 25606 20 13 14 1 25607 21 13 15 2 25608@<TRIPOS>SUBSTRUCTURE 25609 1 UNCH 1 25610@<TRIPOS>COMMENT 25611COMMENT (3-NITRO-2-PYRIDYL)-3-THIO-1H-1,2,4-TRIAZOLE (ANTITHYROID D 25612@<TRIPOS>MOLECULE 25613GUANCH01 25614 17 18 1 0 0 25615SMALL 25616USER_CHARGES 25617@<TRIPOS>ATOM 25618 1 O1 0.7020 5.5248 17.7081 O.2 1 GUAN -0.5700 25619 2 N1 2.0991 7.2604 17.2051 N.3 1 GUAN -0.4900 25620 3 N2 3.1349 8.7117 18.7681 N.2 1 GUAN -0.5880 25621 4 N3 1.1753 6.4576 20.6548 N.2 1 GUAN -0.7000 25622 5 N4 2.4718 8.1248 21.0298 N.3 1 GUAN -0.7000 25623 6 N5 3.5373 8.9421 16.5137 N.3 1 GUAN -0.8500 25624 7 C1 2.9256 8.3149 17.5440 C.2 1 GUAN 0.5600 25625 8 C2 2.4605 7.9670 19.6665 C.2 1 GUAN 0.4880 25626 9 C3 1.6320 6.9022 19.4239 C.2 1 GUAN 0.2770 25627 10 C4 1.3966 6.4584 18.0943 C.2 1 GUAN 0.7030 25628 11 C5 1.6992 7.2133 21.6240 C.2 1 GUAN 0.6500 25629 12 H3 2.0224 6.9906 16.2332 H 1 GUAN 0.3700 25630 13 H4 0.5416 5.6697 20.7822 H 1 GUAN 0.4500 25631 14 H5 1.5295 7.1062 22.6892 H 1 GUAN 0.1500 25632 15 H6 3.0128 8.8460 21.4976 H 1 GUAN 0.4500 25633 16 H7 3.1004 8.9592 15.5994 H 1 GUAN 0.4000 25634 17 H8 3.9936 9.8201 16.7506 H 1 GUAN 0.4000 25635@<TRIPOS>BOND 25636 1 1 10 2 25637 2 2 12 1 25638 3 2 10 am 25639 4 2 7 am 25640 5 3 8 1 25641 6 3 7 2 25642 7 4 13 1 25643 8 4 11 2 25644 9 4 9 1 25645 10 5 15 1 25646 11 5 11 am 25647 12 5 8 1 25648 13 6 17 1 25649 14 6 16 1 25650 15 6 7 am 25651 16 8 9 2 25652 17 9 10 1 25653 18 11 14 1 25654@<TRIPOS>SUBSTRUCTURE 25655 1 GUAN 1 25656@<TRIPOS>COMMENT 25657COMMENT GUANINE HYDROCHLORIDE MONOHYDRATE 25658@<TRIPOS>MOLECULE 25659HYTPRD01 25660 30 31 1 0 0 25661SMALL 25662USER_CHARGES 25663@<TRIPOS>ATOM 25664 1 S1 4.6171 7.2158 1.5281 S.2 1 HQOX -0.3800 25665 2 C1 3.6893 7.1786 0.1135 C.2 1 HQOX 0.3538 25666 3 C2 2.5855 6.1843 0.0402 C.2 1 HQOX 0.0862 25667 4 C3 2.7915 4.8989 -0.4741 C.2 1 HQOX 0.0825 25668 5 O1 4.0204 4.5387 -0.9495 O.3 1 HQOX -0.5325 25669 6 C4 1.7357 3.9886 -0.5159 C.2 1 HQOX -0.1500 25670 7 C5 0.4751 4.3649 -0.0435 C.2 1 HQOX -0.1500 25671 8 C6 0.2669 5.6465 0.4697 C.2 1 HQOX -0.1500 25672 9 C7 1.3206 6.5594 0.5135 C.2 1 HQOX -0.1500 25673 10 N1 3.8413 8.0545 -0.9808 N.3 1 HQOX -0.6602 25674 11 C8 4.9440 9.0217 -1.0829 C.3 1 HQOX 0.3001 25675 12 C9 5.9527 8.5567 -2.1326 C.3 1 HQOX 0.0000 25676 13 C10 5.2702 8.3219 -3.4818 C.3 1 HQOX 0.0000 25677 14 C11 4.0574 7.3998 -3.3414 C.3 1 HQOX 0.0000 25678 15 C12 3.1119 7.8942 -2.2467 C.3 1 HQOX 0.3001 25679 16 H1 4.0309 3.5818 -1.1134 H 1 HQOX 0.4500 25680 17 H4 1.8723 2.9879 -0.9146 H 1 HQOX 0.1500 25681 18 H5 -0.3487 3.6553 -0.0740 H 1 HQOX 0.1500 25682 19 H6 -0.7148 5.9324 0.8398 H 1 HQOX 0.1500 25683 20 H7 1.1618 7.5556 0.9184 H 1 HQOX 0.1500 25684 21 H81 5.4506 9.1833 -0.1299 H 1 HQOX 0.0000 25685 22 H82 4.5089 9.9853 -1.3753 H 1 HQOX 0.0000 25686 23 H91 6.4248 7.6237 -1.8008 H 1 HQOX 0.0000 25687 24 H92 6.7469 9.3029 -2.2441 H 1 HQOX 0.0000 25688 25 H101 5.9854 7.8914 -4.1913 H 1 HQOX 0.0000 25689 26 H102 4.9466 9.2847 -3.8961 H 1 HQOX 0.0000 25690 27 H111 4.4036 6.3879 -3.0995 H 1 HQOX 0.0000 25691 28 H112 3.5240 7.3409 -4.2964 H 1 HQOX 0.0000 25692 29 H121 2.2640 7.2129 -2.1596 H 1 HQOX 0.0000 25693 30 H122 2.7017 8.8755 -2.5147 H 1 HQOX 0.0000 25694@<TRIPOS>BOND 25695 1 1 2 2 25696 2 2 3 1 25697 3 2 10 1 25698 4 3 4 1 25699 5 3 9 2 25700 6 4 5 1 25701 7 4 6 2 25702 8 5 16 1 25703 9 6 7 1 25704 10 6 17 1 25705 11 7 8 2 25706 12 7 18 1 25707 13 8 9 1 25708 14 8 19 1 25709 15 9 20 1 25710 16 10 11 1 25711 17 10 15 1 25712 18 11 12 1 25713 19 11 21 1 25714 20 11 22 1 25715 21 12 13 1 25716 22 12 23 1 25717 23 12 24 1 25718 24 13 14 1 25719 25 13 25 1 25720 26 13 26 1 25721 27 14 15 1 25722 28 14 27 1 25723 29 14 28 1 25724 30 15 29 1 25725 31 15 30 1 25726@<TRIPOS>SUBSTRUCTURE 25727 1 HQOX 1 25728@<TRIPOS>COMMENT 25729COMMENT 1-(2'-HYDROXYTHIOBENZOYL)-PIPERIDINE (NEUTRON STUDY, AT 20 25730@<TRIPOS>MOLECULE 25731ISTZCN10 25732 12 13 1 0 0 25733SMALL 25734USER_CHARGES 25735@<TRIPOS>ATOM 25736 1 S1 4.6611 4.2955 -2.0894 S.3 1 UNCH -0.0550 25737 2 S2 6.3051 4.7144 -0.9305 S.3 1 UNCH 0.0000 25738 3 S3 7.1469 2.8829 -0.5575 S.3 1 UNCH 0.0000 25739 4 S4 5.9657 2.0524 0.8975 S.3 1 UNCH 0.0000 25740 5 S5 4.2937 1.4096 -0.1081 S.3 1 UNCH -0.0550 25741 6 S6 1.4084 4.4724 0.4312 S.3 1 UNCH 0.1807 25742 7 N1 2.4830 4.9631 -0.7261 N.2 1 UNCH -0.5095 25743 8 N2 1.2159 1.2674 2.4515 N.1 1 UNCH -0.5571 25744 9 C1 3.3992 4.0095 -0.8904 C.2 1 UNCH 0.3438 25745 10 C2 3.2488 2.8323 -0.0806 C.2 1 UNCH 0.0550 25746 11 C3 2.1362 2.9587 0.7305 C.2 1 UNCH 0.0600 25747 12 C4 1.6297 2.0265 1.6778 C.1 1 UNCH 0.5371 25748@<TRIPOS>BOND 25749 1 1 2 1 25750 2 1 9 1 25751 3 2 3 1 25752 4 3 4 1 25753 5 4 5 1 25754 6 5 10 1 25755 7 6 7 1 25756 8 6 11 1 25757 9 7 9 2 25758 10 8 12 3 25759 11 9 10 1 25760 12 10 11 2 25761 13 11 12 1 25762@<TRIPOS>SUBSTRUCTURE 25763 1 UNCH 1 25764@<TRIPOS>COMMENT 25765COMMENT 8-CYANOISOTHIAZOLOPENTATHIEPIN 25766@<TRIPOS>MOLECULE 25767JABGAU 25768 28 29 1 0 0 25769SMALL 25770USER_CHARGES 25771@<TRIPOS>ATOM 25772 1 S1 7.4676 2.0705 1.5274 S.3 1 JABC -0.2420 25773 2 S2 8.5769 -0.3702 0.1326 S.2 1 JABC -0.3800 25774 3 C1 8.7852 0.9336 1.1548 C.2 1 JABC 0.5810 25775 4 N1 9.9380 1.3782 1.8295 N.3 1 JABC -0.2860 25776 5 C2 9.7654 2.5696 2.5382 C.2 1 JABC -0.0292 25777 6 C3 8.5187 3.0570 2.4830 C.2 1 JABC -0.0490 25778 7 C4 11.1836 0.7032 1.7206 C.2 1 JABC 0.1170 25779 8 C5 11.4439 -0.4945 2.4232 C.2 1 JABC -0.1435 25780 9 C6 12.6909 -1.1367 2.2328 C.2 1 JABC -0.1435 25781 10 C7 13.6573 -0.5481 1.4003 C.2 1 JABC -0.1500 25782 11 C8 13.3985 0.6495 0.7396 C.2 1 JABC -0.1500 25783 12 C9 12.1653 1.2722 0.8969 C.2 1 JABC -0.1500 25784 13 C10 13.0279 -2.4308 2.9256 C.3 1 JABC 0.1435 25785 14 C11 10.4223 -1.1016 3.3522 C.3 1 JABC 0.1435 25786 15 C12 10.8775 3.1910 3.3198 C.3 1 JABC 0.1382 25787 16 H1 14.6240 -1.0277 1.2578 H 1 JABC 0.1500 25788 17 H2 14.1531 1.0890 0.0929 H 1 JABC 0.1500 25789 18 H3 11.9620 2.1943 0.3581 H 1 JABC 0.1500 25790 19 H4 8.1747 3.9565 2.9756 H 1 JABC 0.1500 25791 20 H5 9.6457 -0.3899 3.6460 H 1 JABC 0.0000 25792 21 H6 10.8947 -1.4285 4.2844 H 1 JABC 0.0000 25793 22 H7 9.9425 -1.9610 2.8742 H 1 JABC 0.0000 25794 23 H8 11.3037 2.4753 4.0303 H 1 JABC 0.0000 25795 24 H9 10.5245 4.0518 3.8986 H 1 JABC 0.0000 25796 25 H10 11.6711 3.5486 2.6568 H 1 JABC 0.0000 25797 26 H11 12.2283 -3.1647 2.7829 H 1 JABC 0.0000 25798 27 H12 13.1803 -2.2572 3.9953 H 1 JABC 0.0000 25799 28 H13 13.9446 -2.8744 2.5222 H 1 JABC 0.0000 25800@<TRIPOS>BOND 25801 1 1 3 1 25802 2 1 6 1 25803 3 2 3 2 25804 4 3 4 1 25805 5 4 5 1 25806 6 4 7 1 25807 7 5 6 2 25808 8 5 15 1 25809 9 6 19 1 25810 10 7 8 2 25811 11 7 12 1 25812 12 8 9 1 25813 13 8 14 1 25814 14 9 10 2 25815 15 9 13 1 25816 16 10 11 1 25817 17 10 16 1 25818 18 11 12 2 25819 19 11 17 1 25820 20 12 18 1 25821 21 13 26 1 25822 22 13 27 1 25823 23 13 28 1 25824 24 14 20 1 25825 25 14 21 1 25826 26 14 22 1 25827 27 15 23 1 25828 28 15 24 1 25829 29 15 25 1 25830@<TRIPOS>SUBSTRUCTURE 25831 1 JABC 1 25832@<TRIPOS>COMMENT 25833COMMENT 3-(2',3'-DIMETHYLPHENYL)-4-METHYL-(CDELTA-4--THIAZOLINE-2-T 25834@<TRIPOS>MOLECULE 25835JADLIJ 25836 14 15 1 0 0 25837SMALL 25838USER_CHARGES 25839@<TRIPOS>ATOM 25840 1 CL1 6.7195 5.7264 -0.5453 CL 1 JADL -0.1770 25841 2 S1 2.5995 2.9110 1.6858 S.3 1 JADL -0.1015 25842 3 S2 2.6789 0.9089 2.0732 S.3 1 JADL -0.1410 25843 4 S3 4.9934 -0.9181 1.5330 S.2 1 JADL -0.3800 25844 5 C1 4.3215 0.6165 1.4797 C.2 1 JADL 0.4348 25845 6 C2 4.9865 1.8411 0.9584 C.2 1 JADL 0.0862 25846 7 C3 6.2851 1.8721 0.4344 C.2 1 JADL -0.1500 25847 8 C4 6.8167 3.0793 -0.0301 C.2 1 JADL -0.1500 25848 9 C5 6.0553 4.2474 0.0289 C.2 1 JADL 0.1770 25849 10 C6 4.7627 4.2263 0.5485 C.2 1 JADL -0.1500 25850 11 C7 4.2331 3.0214 1.0117 C.2 1 JADL 0.1015 25851 12 H1 6.8986 0.9762 0.3774 H 1 JADL 0.1500 25852 13 H2 7.8257 3.1016 -0.4369 H 1 JADL 0.1500 25853 14 H3 4.1759 5.1405 0.5910 H 1 JADL 0.1500 25854@<TRIPOS>BOND 25855 1 1 9 1 25856 2 2 11 1 25857 3 2 3 1 25858 4 3 5 1 25859 5 4 5 2 25860 6 5 6 1 25861 7 6 11 2 25862 8 6 7 1 25863 9 7 12 1 25864 10 7 8 2 25865 11 8 13 1 25866 12 8 9 1 25867 13 9 10 2 25868 14 10 14 1 25869 15 10 11 1 25870@<TRIPOS>SUBSTRUCTURE 25871 1 JADL 1 25872@<TRIPOS>COMMENT 25873COMMENT 6-CHLORO-1,2-BENZODITHIOLE-3-THIONE 25874@<TRIPOS>MOLECULE 25875JADXER 25876 39 41 1 0 0 25877SMALL 25878USER_CHARGES 25879@<TRIPOS>ATOM 25880 1 O1 2.4058 -0.2380 2.8100 O.3 1 JADX -0.2960 25881 2 O2 0.0361 1.0850 1.7326 O.3 1 JADX -0.5200 25882 3 O3 1.6273 1.7523 0.3571 O.2 1 JADX -0.5200 25883 4 O4 3.5726 -2.4947 1.4904 O.3 1 JADX -0.5600 25884 5 O5 5.4831 -2.6273 0.1434 O.3 1 JADX -0.5600 25885 6 O6 6.0972 0.9799 0.6462 O.3 1 JADX -0.5600 25886 7 O7 6.6336 0.6458 -1.6085 O.3 1 JADX -0.5600 25887 8 N1 1.1327 0.9661 1.1749 N.2 1 JADX 0.8750 25888 9 C1 1.8965 -0.2454 1.4630 C.3 1 JADX 0.2130 25889 10 C2 3.3697 -0.1103 1.7500 C.3 1 JADX -0.0470 25890 11 C3 4.3084 -1.2654 1.6121 C.3 1 JADX 0.3750 25891 12 C4 5.1430 -1.2469 0.3385 C.3 1 JADX 0.2800 25892 13 C5 6.4159 -0.4009 0.4400 C.3 1 JADX 0.2800 25893 14 C6 7.2184 -0.4073 -0.8433 C.3 1 JADX 0.2800 25894 15 C7 4.4032 -3.3694 0.7194 C.3 1 JADX 0.5600 25895 16 C8 4.9825 -4.4443 1.6294 C.3 1 JADX 0.0000 25896 17 C9 3.5622 -3.9792 -0.3944 C.3 1 JADX 0.0000 25897 18 C10 6.2256 1.6158 -0.6373 C.3 1 JADX 0.5600 25898 19 C11 4.8799 2.1923 -1.0545 C.3 1 JADX 0.0000 25899 20 C12 7.2796 2.7138 -0.5320 C.3 1 JADX 0.0000 25900 21 H1 1.4607 -1.1516 1.0757 H 1 JADX 0.1000 25901 22 H2 3.8545 0.8524 1.6665 H 1 JADX 0.1000 25902 23 H3 4.9412 -1.3491 2.5040 H 1 JADX 0.0000 25903 24 H4 4.5267 -0.9306 -0.5129 H 1 JADX 0.0000 25904 25 H7 8.2664 -0.1473 -0.6561 H 1 JADX 0.0000 25905 26 H8 5.5879 -3.9904 2.4225 H 1 JADX 0.0000 25906 27 H9 4.1905 -5.0216 2.1176 H 1 JADX 0.0000 25907 28 H11 4.1628 -4.6357 -1.0326 H 1 JADX 0.0000 25908 29 H12 3.1480 -3.1935 -1.0368 H 1 JADX 0.0000 25909 30 H13 2.7159 -4.5444 0.0099 H 1 JADX 0.0000 25910 31 H14 4.1333 1.3969 -1.1516 H 1 JADX 0.0000 25911 32 H15 4.5030 2.9023 -0.3111 H 1 JADX 0.0000 25912 33 H16 4.9450 2.6898 -2.0279 H 1 JADX 0.0000 25913 34 H17 7.4431 3.2008 -1.4990 H 1 JADX 0.0000 25914 35 H18 6.9927 3.4687 0.2077 H 1 JADX 0.0000 25915 36 H19 8.2424 2.3007 -0.2108 H 1 JADX 0.0000 25916 37 H5 7.0329 -0.7654 1.2691 H 1 JADX 0.0000 25917 38 H6 7.1878 -1.3479 -1.3992 H 1 JADX 0.0000 25918 39 H10 5.6361 -5.1256 1.0747 H 1 JADX 0.0000 25919@<TRIPOS>BOND 25920 1 1 10 1 25921 2 1 9 1 25922 3 2 8 1 25923 4 3 8 2 25924 5 4 15 1 25925 6 4 11 1 25926 7 5 15 1 25927 8 5 12 1 25928 9 6 18 1 25929 10 6 13 1 25930 11 7 18 1 25931 12 7 14 1 25932 13 8 9 1 25933 14 9 21 1 25934 15 9 10 1 25935 16 10 22 1 25936 17 10 11 1 25937 18 11 23 1 25938 19 11 12 1 25939 20 12 24 1 25940 21 12 13 1 25941 22 13 37 1 25942 23 13 14 1 25943 24 14 38 1 25944 25 14 25 1 25945 26 15 17 1 25946 27 15 16 1 25947 28 16 39 1 25948 29 16 27 1 25949 30 16 26 1 25950 31 17 30 1 25951 32 17 29 1 25952 33 17 28 1 25953 34 18 20 1 25954 35 18 19 1 25955 36 19 33 1 25956 37 19 32 1 25957 38 19 31 1 25958 39 20 36 1 25959 40 20 35 1 25960 41 20 34 1 25961@<TRIPOS>SUBSTRUCTURE 25962 1 JADX 1 25963@<TRIPOS>COMMENT 25964COMMENT 1,2-ANHYDRO-3,4.5,6-DI-O-ISOPROPYLIDENE-1-C-NITRO-D-MANNITO 25965@<TRIPOS>MOLECULE 25966JAHKOS 25967 26 27 1 0 0 25968SMALL 25969USER_CHARGES 25970@<TRIPOS>ATOM 25971 1 S1 9.0185 0.4479 0.7283 S.1 1 JAGT 1.1718 25972 2 O1 7.6513 0.5824 1.1951 O.2 1 JAGT -0.6500 25973 3 O2 9.4230 1.0391 -0.5331 O.2 1 JAGT -0.6500 25974 4 O3 10.7860 -1.5558 0.5838 O.3 1 JAGT -0.2960 25975 5 C1 9.3784 -1.3142 0.6724 C.3 1 JAGT 0.0760 25976 6 C2 10.0032 -1.8201 -0.6045 C.3 1 JAGT 0.0800 25977 7 C3 8.6630 -2.1335 1.6757 C.3 1 JAGT 0.0950 25978 8 C4 10.0868 1.0802 1.9934 C.3 1 JAGT 0.1052 25979 9 C5 9.8225 -3.2554 -1.0278 C.2 1 JAGT -0.0320 25980 10 C6 10.8608 -4.1948 -0.9142 C.2 1 JAGT -0.1500 25981 11 C7 10.6877 -5.5227 -1.3126 C.2 1 JAGT -0.1500 25982 12 C8 9.4683 -5.9375 -1.8398 C.2 1 JAGT -0.1500 25983 13 C9 8.4255 -5.0250 -1.9706 C.2 1 JAGT -0.1500 25984 14 C10 8.6041 -3.6983 -1.5705 C.2 1 JAGT -0.1500 25985 15 H1 10.1443 -1.1215 -1.4246 H 1 JAGT 0.1000 25986 16 H2 7.6003 -2.2084 1.4240 H 1 JAGT 0.0000 25987 17 H3 8.7478 -1.6980 2.6765 H 1 JAGT 0.0000 25988 18 H4 9.0617 -3.1517 1.7345 H 1 JAGT 0.0000 25989 19 H5 11.1251 0.9278 1.6941 H 1 JAGT 0.0000 25990 20 H6 9.8733 0.5646 2.9310 H 1 JAGT 0.0000 25991 21 H7 9.8868 2.1483 2.1034 H 1 JAGT 0.0000 25992 22 H8 11.8214 -3.8859 -0.5059 H 1 JAGT 0.1500 25993 23 H9 11.5067 -6.2302 -1.2122 H 1 JAGT 0.1500 25994 24 H10 9.3321 -6.9696 -2.1519 H 1 JAGT 0.1500 25995 25 H11 7.4730 -5.3431 -2.3869 H 1 JAGT 0.1500 25996 26 H12 7.7785 -2.9982 -1.6864 H 1 JAGT 0.1500 25997@<TRIPOS>BOND 25998 1 1 2 2 25999 2 1 3 2 26000 3 1 5 1 26001 4 1 8 1 26002 5 4 5 1 26003 6 4 6 1 26004 7 5 6 1 26005 8 5 7 1 26006 9 6 9 1 26007 10 6 15 1 26008 11 7 16 1 26009 12 7 17 1 26010 13 7 18 1 26011 14 8 19 1 26012 15 8 20 1 26013 16 8 21 1 26014 17 9 10 2 26015 18 9 14 1 26016 19 10 11 1 26017 20 10 22 1 26018 21 11 12 2 26019 22 11 23 1 26020 23 12 13 1 26021 24 12 24 1 26022 25 13 14 2 26023 26 13 25 1 26024 27 14 26 1 26025@<TRIPOS>SUBSTRUCTURE 26026 1 JAGT 1 26027@<TRIPOS>COMMENT 26028COMMENT E-1,2-EPOXY-2-METHYLSULFONYL-1-PHENYLPROPANE 26029@<TRIPOS>MOLECULE 26030JAHTOB 26031 27 28 1 0 0 26032SMALL 26033USER_CHARGES 26034@<TRIPOS>ATOM 26035 1 C1 6.5034 15.5914 -3.0087 C.2 1 UNCH 0.0367 26036 2 C2 5.8485 16.2751 -2.1109 C.2 1 UNCH -0.0684 26037 3 C3 7.3193 16.4213 -2.1807 C.3 1 UNCH -0.1100 26038 4 C4 7.8801 17.6858 -2.7636 C.3 1 UNCH 0.0950 26039 5 C5 8.1487 15.7727 -1.1107 C.3 1 UNCH 0.0950 26040 6 C6 5.2623 14.2449 -4.3656 C.3 1 UNCH 0.2800 26041 7 C7 4.6943 16.7201 -1.4083 C.2 1 UNCH 0.0284 26042 8 C8 4.8257 17.6422 -0.3623 C.2 1 UNCH -0.1500 26043 9 C9 3.7015 18.0896 0.3382 C.2 1 UNCH -0.1500 26044 10 C10 2.4389 17.6145 -0.0065 C.2 1 UNCH 0.1770 26045 11 C11 2.2925 16.6974 -1.0443 C.2 1 UNCH -0.1500 26046 12 C12 3.4193 16.2521 -1.7429 C.2 1 UNCH -0.1500 26047 13 O1 6.5446 14.7377 -4.0035 O.3 1 UNCH -0.3567 26048 14 CL1 1.0536 18.1628 0.8532 CL 1 UNCH -0.1770 26049 15 H1 8.0140 18.4393 -1.9796 H 1 UNCH 0.0000 26050 16 H2 7.2340 18.1210 -3.5354 H 1 UNCH 0.0000 26051 17 H3 8.8581 17.4938 -3.2185 H 1 UNCH 0.0000 26052 18 H4 9.1368 15.5085 -1.5033 H 1 UNCH 0.0000 26053 19 H5 8.2916 16.4612 -0.2706 H 1 UNCH 0.0000 26054 20 H6 7.6922 14.8572 -0.7157 H 1 UNCH 0.0000 26055 21 H7 4.6103 15.0577 -4.7041 H 1 UNCH 0.0000 26056 22 H8 5.3899 13.5448 -5.1967 H 1 UNCH 0.0000 26057 23 H9 4.8005 13.7024 -3.5332 H 1 UNCH 0.0000 26058 24 H10 5.8064 18.0216 -0.0825 H 1 UNCH 0.1500 26059 25 H11 3.8199 18.8051 1.1472 H 1 UNCH 0.1500 26060 26 H12 1.3083 16.3250 -1.3154 H 1 UNCH 0.1500 26061 27 H13 3.2864 15.5365 -2.5495 H 1 UNCH 0.1500 26062@<TRIPOS>BOND 26063 1 1 2 2 26064 2 1 3 1 26065 3 1 13 1 26066 4 2 3 1 26067 5 2 7 1 26068 6 3 4 1 26069 7 3 5 1 26070 8 4 15 1 26071 9 4 16 1 26072 10 4 17 1 26073 11 5 18 1 26074 12 5 19 1 26075 13 5 20 1 26076 14 6 13 1 26077 15 6 21 1 26078 16 6 22 1 26079 17 6 23 1 26080 18 7 8 2 26081 19 7 12 1 26082 20 8 9 1 26083 21 8 24 1 26084 22 9 10 2 26085 23 9 25 1 26086 24 10 11 1 26087 25 10 14 1 26088 26 11 12 2 26089 27 11 26 1 26090 28 12 27 1 26091@<TRIPOS>SUBSTRUCTURE 26092 1 UNCH 1 26093@<TRIPOS>COMMENT 26094COMMENT 2-P-CHLOROPHENYL-3,3-DIMETHYL-1-METHOXYCYCLOPROPENE (AT 120 26095@<TRIPOS>MOLECULE 26096JAHYEW 26097 24 25 1 0 0 26098SMALL 26099USER_CHARGES 26100@<TRIPOS>ATOM 26101 1 CL1 2.3097 7.6805 3.1825 CL 1 JAHT -0.2900 26102 2 CL2 2.7939 11.0409 3.1267 CL 1 JAHT -0.2900 26103 3 CL3 5.1725 9.4937 3.3977 CL 1 JAHT -0.2900 26104 4 N1 4.4014 10.5228 1.0501 N.3 1 JAHT -0.8100 26105 5 C1 3.3448 10.9785 0.1251 C.3 1 JAHT 0.2700 26106 6 C2 2.3027 9.9300 -0.2813 C.3 1 JAHT 0.0000 26107 7 C3 1.8896 8.9833 0.8481 C.3 1 JAHT 0.0000 26108 8 C4 3.0504 8.5754 1.7900 C.3 1 JAHT 0.2900 26109 9 C5 4.0252 7.5942 1.0914 C.3 1 JAHT 0.0000 26110 10 C6 4.8997 8.2407 0.0146 C.3 1 JAHT 0.0000 26111 11 C7 5.3759 9.6573 0.3565 C.3 1 JAHT 0.2700 26112 12 C8 3.8270 9.8479 2.2392 C.3 1 JAHT 0.8500 26113 13 H1 2.8223 11.8342 0.5694 H 1 JAHT 0.0000 26114 14 H2 3.8004 11.3990 -0.7811 H 1 JAHT 0.0000 26115 15 H3 1.4091 10.4430 -0.6589 H 1 JAHT 0.0000 26116 16 H4 2.6684 9.3495 -1.1327 H 1 JAHT 0.0000 26117 17 H5 1.1001 9.4817 1.4265 H 1 JAHT 0.0000 26118 18 H6 1.4161 8.0938 0.4126 H 1 JAHT 0.0000 26119 19 H7 4.6949 7.1434 1.8360 H 1 JAHT 0.0000 26120 20 H8 3.4744 6.7550 0.6471 H 1 JAHT 0.0000 26121 21 H9 5.7753 7.6029 -0.1614 H 1 JAHT 0.0000 26122 22 H10 4.3654 8.2457 -0.9394 H 1 JAHT 0.0000 26123 23 H11 6.2858 9.5814 0.9640 H 1 JAHT 0.0000 26124 24 H12 5.7217 10.1493 -0.5622 H 1 JAHT 0.0000 26125@<TRIPOS>BOND 26126 1 1 8 1 26127 2 2 12 1 26128 3 3 12 1 26129 4 4 5 1 26130 5 4 11 1 26131 6 4 12 1 26132 7 5 6 1 26133 8 5 13 1 26134 9 5 14 1 26135 10 6 7 1 26136 11 6 15 1 26137 12 6 16 1 26138 13 7 8 1 26139 14 7 17 1 26140 15 7 18 1 26141 16 8 9 1 26142 17 8 12 1 26143 18 9 10 1 26144 19 9 19 1 26145 20 9 20 1 26146 21 10 11 1 26147 22 10 21 1 26148 23 10 22 1 26149 24 11 23 1 26150 25 11 24 1 26151@<TRIPOS>SUBSTRUCTURE 26152 1 JAHT 1 26153@<TRIPOS>COMMENT 26154COMMENT 5,9,9-TRICHLORO-1-AZABICYCLO(3.3.1)NONANE 26155@<TRIPOS>MOLECULE 26156JAKGUX 26157 24 26 1 0 0 26158SMALL 26159USER_CHARGES 26160@<TRIPOS>ATOM 26161 1 P1 4.2971 1.7644 7.7176 P 1 UNCH -0.3488 26162 2 P2 1.0849 1.3896 8.1658 P 1 UNCH -0.3488 26163 3 C1 3.4597 2.5557 9.1386 C.2 1 UNCH 0.0150 26164 4 C2 2.0616 2.4505 9.2915 C.2 1 UNCH 0.0150 26165 5 C3 1.4292 3.1130 10.3498 C.2 1 UNCH -0.1500 26166 6 C4 2.1767 3.8761 11.2482 C.2 1 UNCH -0.1500 26167 7 C5 3.5587 3.9785 11.0982 C.2 1 UNCH -0.1500 26168 8 C6 4.1995 3.3227 10.0458 C.2 1 UNCH -0.1500 26169 9 C7 3.6093 0.0467 7.8095 C.3 1 UNCH 0.1669 26170 10 C8 2.1725 -0.1119 8.3085 C.3 1 UNCH 0.1669 26171 11 C9 3.1460 2.4210 6.4131 C.3 1 UNCH 0.1669 26172 12 C10 1.6875 1.9727 6.5138 C.3 1 UNCH 0.1669 26173 13 H1 0.3535 3.0338 10.4881 H 1 UNCH 0.1500 26174 14 H2 1.6797 4.3874 12.0686 H 1 UNCH 0.1500 26175 15 H3 4.1389 4.5734 11.7988 H 1 UNCH 0.1500 26176 16 H4 5.2768 3.4227 9.9360 H 1 UNCH 0.1500 26177 17 H5 4.2694 -0.5596 8.4413 H 1 UNCH 0.0000 26178 18 H6 3.6885 -0.3850 6.8037 H 1 UNCH 0.0000 26179 19 H7 1.6976 -0.9413 7.7713 H 1 UNCH 0.0000 26180 20 H8 2.1852 -0.4105 9.3646 H 1 UNCH 0.0000 26181 21 H9 3.5376 2.1428 5.4276 H 1 UNCH 0.0000 26182 22 H10 3.1933 3.5167 6.4532 H 1 UNCH 0.0000 26183 23 H11 1.0436 2.7944 6.1783 H 1 UNCH 0.0000 26184 24 H12 1.5143 1.1553 5.8023 H 1 UNCH 0.0000 26185@<TRIPOS>BOND 26186 1 1 3 1 26187 2 1 9 1 26188 3 1 11 1 26189 4 2 4 1 26190 5 2 10 1 26191 6 2 12 1 26192 7 3 4 2 26193 8 3 8 1 26194 9 4 5 1 26195 10 5 6 2 26196 11 5 13 1 26197 12 6 7 1 26198 13 6 14 1 26199 14 7 8 2 26200 15 7 15 1 26201 16 8 16 1 26202 17 9 10 1 26203 18 9 17 1 26204 19 9 18 1 26205 20 10 19 1 26206 21 10 20 1 26207 22 11 12 1 26208 23 11 21 1 26209 24 11 22 1 26210 25 12 23 1 26211 26 12 24 1 26212@<TRIPOS>SUBSTRUCTURE 26213 1 UNCH 1 26214@<TRIPOS>COMMENT 26215COMMENT 1,8-DIPHOSPHATRICYLO(6.2.2.0-2,7-)DODECA-2(7),3,5-TRIENE 26216@<TRIPOS>MOLECULE 26217JAKJOU 26218 21 21 1 0 0 26219SMALL 26220USER_CHARGES 26221@<TRIPOS>ATOM 26222 1 C1 5.4082 2.6692 6.1667 C.2 1 JAKJ 0.1000 26223 2 C2 5.1499 1.4203 5.5313 C.2 1 JAKJ 0.3020 26224 3 C3 3.9162 0.7718 5.7193 C.2 1 JAKJ -0.1500 26225 4 C4 2.9201 1.3290 6.5285 C.2 1 JAKJ -0.1435 26226 5 C5 3.1535 2.5721 7.1177 C.2 1 JAKJ -0.1500 26227 6 C6 4.3732 3.2340 6.9314 C.2 1 JAKJ -0.1500 26228 7 N1 6.6056 3.3822 5.9150 N.3 1 JAKJ -0.8691 26229 8 C7 7.0978 4.2984 6.9293 C.3 1 JAKJ 0.3691 26230 9 N2 6.0669 0.8049 4.6954 N.2 1 JAKJ -0.1402 26231 10 O1 7.1248 0.5286 5.2758 O.2 1 JAKJ -0.1618 26232 11 C8 1.5991 0.6392 6.6958 C.3 1 JAKJ 0.1435 26233 12 H1 8.1023 4.6332 6.6508 H 1 JAKJ 0.0000 26234 13 H2 7.1670 3.8131 7.9085 H 1 JAKJ 0.0000 26235 14 H3 6.4701 5.1919 7.0016 H 1 JAKJ 0.0000 26236 15 H4 1.7194 -0.4485 6.6567 H 1 JAKJ 0.0000 26237 16 H5 1.1521 0.8815 7.6657 H 1 JAKJ 0.0000 26238 17 H6 0.9120 0.9486 5.9023 H 1 JAKJ 0.0000 26239 18 H7 7.3335 2.7371 5.5989 H 1 JAKJ 0.4000 26240 19 H8 3.7359 -0.1811 5.2245 H 1 JAKJ 0.1500 26241 20 H9 2.3817 3.0481 7.7198 H 1 JAKJ 0.1500 26242 21 H10 4.4890 4.2135 7.3860 H 1 JAKJ 0.1500 26243@<TRIPOS>BOND 26244 1 1 7 1 26245 2 1 6 1 26246 3 1 2 2 26247 4 2 9 1 26248 5 2 3 1 26249 6 3 19 1 26250 7 3 4 2 26251 8 4 11 1 26252 9 4 5 1 26253 10 5 20 1 26254 11 5 6 2 26255 12 6 21 1 26256 13 7 18 1 26257 14 7 8 1 26258 15 8 14 1 26259 16 8 13 1 26260 17 8 12 1 26261 18 9 10 2 26262 19 11 17 1 26263 20 11 16 1 26264 21 11 15 1 26265@<TRIPOS>SUBSTRUCTURE 26266 1 JAKJ 1 26267@<TRIPOS>COMMENT 26268COMMENT 4,N-DIMETHYL-2-NITROSOANILINE 26269@<TRIPOS>MOLECULE 26270JALSOE 26271 28 30 1 0 0 26272SMALL 26273USER_CHARGES 26274@<TRIPOS>ATOM 26275 1 S1 4.4462 3.1964 11.5966 S.1 1 JALS 0.2123 26276 2 S2 3.1577 2.0399 10.5115 S.2 1 JALS -0.7000 26277 3 O1 4.3589 4.6772 11.3112 O.2 1 JALS -0.6000 26278 4 C1 3.7921 3.0944 13.3341 C.3 1 JALS 0.0877 26279 5 C2 4.7486 3.9412 14.2143 C.3 1 JALS 0.0000 26280 6 C3 4.2948 3.8953 15.6847 C.3 1 JALS 0.0000 26281 7 C4 4.3130 2.4384 16.1729 C.3 1 JALS 0.0000 26282 8 C5 3.3714 1.5845 15.3092 C.3 1 JALS 0.0000 26283 9 C6 3.8376 1.6381 13.8409 C.3 1 JALS 0.0000 26284 10 C7 2.3678 3.6672 13.4511 C.3 1 JALS 0.0000 26285 11 C8 1.9096 3.6085 14.9226 C.3 1 JALS 0.0000 26286 12 C9 2.8639 4.4490 15.7873 C.3 1 JALS 0.0000 26287 13 C10 1.9420 2.1477 15.4076 C.3 1 JALS 0.0000 26288 14 H4 5.7800 3.5704 14.1401 H 1 JALS 0.0000 26289 15 H5 4.7698 4.9883 13.8844 H 1 JALS 0.0000 26290 16 H7 4.9706 4.4999 16.2998 H 1 JALS 0.0000 26291 17 H8 4.0037 2.3912 17.2242 H 1 JALS 0.0000 26292 18 H9 5.3332 2.0387 16.1228 H 1 JALS 0.0000 26293 19 H10 3.3853 0.5474 15.6628 H 1 JALS 0.0000 26294 20 H11 4.8522 1.2257 13.7613 H 1 JALS 0.0000 26295 21 H12 3.1865 0.9814 13.2531 H 1 JALS 0.0000 26296 22 H13 2.3270 4.7060 13.0993 H 1 JALS 0.0000 26297 23 H14 1.6515 3.1030 12.8433 H 1 JALS 0.0000 26298 24 H15 0.8909 4.0034 15.0067 H 1 JALS 0.0000 26299 25 H16 2.8425 5.4957 15.4597 H 1 JALS 0.0000 26300 26 H17 2.5316 4.4358 16.8326 H 1 JALS 0.0000 26301 27 H18 1.5898 2.0915 16.4450 H 1 JALS 0.0000 26302 28 H19 1.2570 1.5382 14.8056 H 1 JALS 0.0000 26303@<TRIPOS>BOND 26304 1 1 4 1 26305 2 1 3 2 26306 3 1 2 2 26307 4 4 10 1 26308 5 4 9 1 26309 6 4 5 1 26310 7 5 15 1 26311 8 5 14 1 26312 9 5 6 1 26313 10 6 16 1 26314 11 6 12 1 26315 12 6 7 1 26316 13 7 18 1 26317 14 7 17 1 26318 15 7 8 1 26319 16 8 19 1 26320 17 8 13 1 26321 18 8 9 1 26322 19 9 21 1 26323 20 9 20 1 26324 21 10 23 1 26325 22 10 22 1 26326 23 10 11 1 26327 24 11 24 1 26328 25 11 13 1 26329 26 11 12 1 26330 27 12 26 1 26331 28 12 25 1 26332 29 13 28 1 26333 30 13 27 1 26334@<TRIPOS>SUBSTRUCTURE 26335 1 JALS 1 26336@<TRIPOS>COMMENT 26337COMMENT S-BENZYLTHIURONIUM ADAMANTANETHIOSULFINATE 26338@<TRIPOS>MOLECULE 26339JAMREU 26340 52 53 1 0 0 26341SMALL 26342USER_CHARGES 26343@<TRIPOS>ATOM 26344 1 N1 12.7887 13.7509 2.4169 N.2 1 JAMR -0.9667 26345 2 N2 10.9294 13.4017 1.1209 N.3 1 JAMR -0.9667 26346 3 C1 11.5768 14.1542 2.0155 C.2 1 JAMR 1.2000 26347 4 N3 11.0927 15.3159 2.4895 N.3 1 JAMR -0.8277 26348 5 C2 9.7343 15.7356 2.4733 C.2 1 JAMR 0.3110 26349 6 C3 9.4865 17.1071 2.5596 C.2 1 JAMR -0.1500 26350 7 C4 8.1739 17.5922 2.5718 C.2 1 JAMR -0.1500 26351 8 C5 7.0883 16.7084 2.5201 C.2 1 JAMR 0.0862 26352 9 C6 7.3389 15.3308 2.4663 C.2 1 JAMR -0.1500 26353 10 C7 8.6557 14.8487 2.4511 C.2 1 JAMR -0.1500 26354 11 C8 5.7128 17.2844 2.5389 C.2 1 JAMR 0.6338 26355 12 O1 5.5059 18.4868 2.5726 O.2 1 JAMR -0.5700 26356 13 O2 4.7856 16.2621 2.5138 O.3 1 JAMR -0.2325 26357 14 C9 3.4395 16.6500 2.5185 C.2 1 JAMR 0.0825 26358 15 C10 2.6369 16.1560 3.5435 C.2 1 JAMR -0.1500 26359 16 C11 1.2765 16.4626 3.5550 C.2 1 JAMR -0.1500 26360 17 C12 0.7159 17.2513 2.5368 C.2 1 JAMR -0.1435 26361 18 C13 1.5381 17.7218 1.5021 C.2 1 JAMR -0.1500 26362 19 C14 2.8999 17.4159 1.4870 C.2 1 JAMR -0.1500 26363 20 C15 -0.7596 17.5762 2.5595 C.3 1 JAMR 0.2045 26364 21 C16 -1.6464 16.3835 2.2755 C.2 1 JAMR 0.6590 26365 22 O3 -1.3443 15.4057 1.6038 O.2 1 JAMR -0.5700 26366 23 O4 -2.8687 16.5778 2.8534 O.3 1 JAMR -0.4300 26367 24 C17 -3.7104 15.4230 2.8265 C.3 1 JAMR 0.3410 26368 25 C18 -3.2613 14.3481 3.8308 C.2 1 JAMR 0.5690 26369 26 O5 -2.3355 14.5684 4.6173 O.2 1 JAMR -0.5700 26370 27 N4 -3.9597 13.1405 3.8256 N.3 1 JAMR -0.6602 26371 28 C19 -4.9160 12.7662 2.7954 C.3 1 JAMR 0.3001 26372 29 C20 -3.4651 12.0589 4.6618 C.3 1 JAMR 0.3001 26373 30 H1 13.3077 14.2580 3.1231 H 1 JAMR 0.4500 26374 31 H2 13.2062 12.8978 2.0676 H 1 JAMR 0.4500 26375 32 H3 11.3052 12.5236 0.7886 H 1 JAMR 0.4500 26376 33 H4 10.1009 13.7522 0.6560 H 1 JAMR 0.4500 26377 34 H5 11.7692 15.9754 2.8578 H 1 JAMR 0.4500 26378 35 H6 10.3034 17.8235 2.6020 H 1 JAMR 0.1500 26379 36 H7 8.0005 18.6677 2.6265 H 1 JAMR 0.1500 26380 37 H8 6.5183 14.6145 2.4544 H 1 JAMR 0.1500 26381 38 H9 8.7985 13.7723 2.4761 H 1 JAMR 0.1500 26382 39 H10 3.0574 15.5348 4.3278 H 1 JAMR 0.1500 26383 40 H11 0.6492 16.0730 4.3562 H 1 JAMR 0.1500 26384 41 H12 1.1225 18.3254 0.6982 H 1 JAMR 0.1500 26385 42 H13 3.5243 17.7796 0.6770 H 1 JAMR 0.1500 26386 43 H14 -0.9979 18.3536 1.8247 H 1 JAMR 0.0000 26387 44 H15 -1.0006 17.9784 3.5514 H 1 JAMR 0.0000 26388 45 H16 -3.7590 15.0168 1.8105 H 1 JAMR 0.0000 26389 46 H17 -4.7131 15.7551 3.1146 H 1 JAMR 0.0000 26390 47 H18 -5.4607 13.6339 2.4186 H 1 JAMR 0.0000 26391 48 H19 -5.6417 12.0604 3.2100 H 1 JAMR 0.0000 26392 49 H20 -4.3729 12.2955 1.9707 H 1 JAMR 0.0000 26393 50 H21 -4.3139 11.5047 5.0728 H 1 JAMR 0.0000 26394 51 H22 -2.8576 12.4303 5.4913 H 1 JAMR 0.0000 26395 52 H23 -2.8542 11.3925 4.0454 H 1 JAMR 0.0000 26396@<TRIPOS>BOND 26397 1 1 31 1 26398 2 1 30 1 26399 3 1 3 2 26400 4 2 33 1 26401 5 2 32 1 26402 6 2 3 am 26403 7 3 4 am 26404 8 4 34 1 26405 9 4 5 1 26406 10 5 10 1 26407 11 5 6 2 26408 12 6 35 1 26409 13 6 7 1 26410 14 7 36 1 26411 15 7 8 2 26412 16 8 11 1 26413 17 8 9 1 26414 18 9 37 1 26415 19 9 10 2 26416 20 10 38 1 26417 21 11 13 1 26418 22 11 12 2 26419 23 13 14 1 26420 24 14 19 1 26421 25 14 15 2 26422 26 15 39 1 26423 27 15 16 1 26424 28 16 40 1 26425 29 16 17 2 26426 30 17 20 1 26427 31 17 18 1 26428 32 18 41 1 26429 33 18 19 2 26430 34 19 42 1 26431 35 20 44 1 26432 36 20 43 1 26433 37 20 21 1 26434 38 21 23 1 26435 39 21 22 2 26436 40 23 24 1 26437 41 24 46 1 26438 42 24 45 1 26439 43 24 25 1 26440 44 25 27 am 26441 45 25 26 2 26442 46 27 29 1 26443 47 27 28 1 26444 48 28 49 1 26445 49 28 48 1 26446 50 28 47 1 26447 51 29 52 1 26448 52 29 51 1 26449 53 29 50 1 26450@<TRIPOS>SUBSTRUCTURE 26451 1 JAMR 1 26452@<TRIPOS>COMMENT 26453COMMENT N,N-DIMETHYLCARBAMOYLMETHYL-P-(P-GUANIDINOBENZOYLOXY)PHENYL 26454@<TRIPOS>MOLECULE 26455JANDOR 26456 53 56 1 0 0 26457SMALL 26458USER_CHARGES 26459@<TRIPOS>ATOM 26460 1 C1 -1.3349 11.6677 3.5535 C.3 1 JAND 0.4182 26461 2 C2 -0.5086 11.1681 2.3949 C.2 1 JAND -0.0372 26462 3 C3 0.7569 11.6133 2.4757 C.2 1 JAND 0.1234 26463 4 N1 0.9736 12.3879 3.6045 N.3 1 JAND -0.3940 26464 5 C4 -0.3087 12.4733 4.3632 C.3 1 JAND 0.2250 26465 6 C5 -0.1713 14.0238 4.2704 C.3 1 JAND 0.0530 26466 7 C6 1.1152 13.7467 3.4871 C.2 1 JAND 0.5770 26467 8 C7 -0.0113 14.8295 5.5486 C.3 1 JAND 0.2800 26468 9 C8 -1.3623 15.0124 6.2256 C.3 1 JAND 0.0000 26469 10 O1 0.8592 14.1548 6.4526 O.3 1 JAND -0.6800 26470 11 O2 -2.3738 12.5402 3.1133 O.3 1 JAND -0.5600 26471 12 C9 -3.6704 11.9895 3.3041 C.3 1 JAND 0.2800 26472 13 S1 -1.1802 10.1291 1.1947 S.3 1 JAND -0.2025 26473 14 C10 -1.3723 8.6289 2.1339 C.2 1 JAND 0.7215 26474 15 N2 -2.2577 7.7344 1.6626 N.2 1 JAND -0.6200 26475 16 C11 -2.3895 6.5922 2.3610 C.2 1 JAND 0.1600 26476 17 C12 -1.6832 6.3182 3.5068 C.2 1 JAND -0.1500 26477 18 C13 -0.8137 7.3007 3.9137 C.2 1 JAND 0.1600 26478 19 N3 -0.6440 8.4630 3.2562 N.2 1 JAND -0.6200 26479 20 C14 1.8667 11.3411 1.5136 C.2 1 JAND 0.7056 26480 21 O3 1.7293 10.8844 0.3891 O.2 1 JAND -0.5700 26481 22 O4 3.0571 11.6454 2.0942 O.3 1 JAND -0.4300 26482 23 C15 4.2078 11.4562 1.2648 C.3 1 JAND 0.4235 26483 24 C16 4.4512 12.6624 0.3893 C.2 1 JAND -0.1435 26484 25 C17 4.5074 12.5296 -1.0059 C.2 1 JAND -0.1500 26485 26 C18 4.7283 13.6455 -1.8173 C.2 1 JAND -0.1500 26486 27 C19 4.8925 14.9055 -1.2282 C.2 1 JAND 0.1330 26487 28 C20 4.8366 15.0541 0.1621 C.2 1 JAND -0.1500 26488 29 C21 4.6175 13.9318 0.9638 C.2 1 JAND -0.1500 26489 30 N4 5.1226 16.0806 -2.0768 N.2 1 JAND 0.9070 26490 31 O5 5.1396 15.9121 -3.3051 O.3 1 JAND -0.5200 26491 32 O6 5.2952 17.1739 -1.5182 O.2 1 JAND -0.5200 26492 33 O7 1.9113 14.4298 2.8827 O.2 1 JAND -0.5700 26493 34 H1 -1.7203 10.8425 4.1650 H 1 JAND 0.0000 26494 35 H2 -0.1843 12.0633 5.3742 H 1 JAND 0.0000 26495 36 H3 -0.9088 14.5025 3.6107 H 1 JAND 0.0000 26496 37 H4 0.4225 15.8097 5.3206 H 1 JAND 0.0000 26497 38 H5 -1.2535 15.5854 7.1526 H 1 JAND 0.0000 26498 39 H6 -1.7990 14.0455 6.5000 H 1 JAND 0.0000 26499 40 H7 -2.0683 15.5336 5.5717 H 1 JAND 0.0000 26500 41 H8 -3.1024 5.8802 1.9546 H 1 JAND 0.1500 26501 42 H9 -1.8019 5.3907 4.0492 H 1 JAND 0.1500 26502 43 H10 -0.2068 7.1786 4.8066 H 1 JAND 0.1500 26503 44 H11 4.1265 10.5301 0.6821 H 1 JAND 0.0000 26504 45 H12 5.0712 11.3244 1.9273 H 1 JAND 0.0000 26505 46 H13 4.3602 11.5556 -1.4703 H 1 JAND 0.1500 26506 47 H14 4.7597 13.5164 -2.8969 H 1 JAND 0.1500 26507 48 H15 4.9467 16.0270 0.6359 H 1 JAND 0.1500 26508 49 H16 4.5491 14.0543 2.0446 H 1 JAND 0.1500 26509 50 H17 1.0783 14.7792 7.1678 H 1 JAND 0.4000 26510 51 H18 -3.7799 11.0468 2.7608 H 1 JAND 0.0000 26511 52 H19 -3.8622 11.8344 4.3703 H 1 JAND 0.0000 26512 53 H20 -4.4054 12.7013 2.9191 H 1 JAND 0.0000 26513@<TRIPOS>BOND 26514 1 1 2 1 26515 2 1 5 1 26516 3 1 11 1 26517 4 1 34 1 26518 5 2 3 2 26519 6 2 13 1 26520 7 3 4 1 26521 8 3 20 1 26522 9 4 5 1 26523 10 4 7 am 26524 11 5 6 1 26525 12 5 35 1 26526 13 6 7 1 26527 14 6 8 1 26528 15 6 36 1 26529 16 7 33 2 26530 17 8 9 1 26531 18 8 10 1 26532 19 8 37 1 26533 20 9 38 1 26534 21 9 39 1 26535 22 9 40 1 26536 23 10 50 1 26537 24 11 12 1 26538 25 12 51 1 26539 26 12 52 1 26540 27 12 53 1 26541 28 13 14 1 26542 29 14 15 2 26543 30 14 19 am 26544 31 15 16 1 26545 32 16 17 2 26546 33 16 41 1 26547 34 17 18 1 26548 35 17 42 1 26549 36 18 19 2 26550 37 18 43 1 26551 38 20 21 2 26552 39 20 22 1 26553 40 22 23 1 26554 41 23 24 1 26555 42 23 44 1 26556 43 23 45 1 26557 44 24 25 2 26558 45 24 29 1 26559 46 25 26 1 26560 47 25 46 1 26561 48 26 27 2 26562 49 26 47 1 26563 50 27 28 1 26564 51 27 30 1 26565 52 28 29 2 26566 53 28 48 1 26567 54 29 49 1 26568 55 30 31 1 26569 56 30 32 2 26570@<TRIPOS>SUBSTRUCTURE 26571 1 JAND 1 26572@<TRIPOS>COMMENT 26573COMMENT P-NITROBENZYL 1BETA-METHOXYCARBAPENEM ESTER 26574@<TRIPOS>MOLECULE 26575JANMAM 26576 23 23 1 0 0 26577SMALL 26578USER_CHARGES 26579@<TRIPOS>ATOM 26580 1 P1 0.9782 18.6146 8.0182 P 1 JANM 1.2782 26581 2 O1 0.6541 17.1074 7.4705 O.3 1 JANM -0.5512 26582 3 O2 0.7957 18.5912 9.5252 O.2 1 JANM -0.9500 26583 4 O3 2.3188 19.0282 7.4358 O.3 1 JANM -0.9500 26584 5 O4 -2.3717 19.8254 6.2478 O.3 1 JANM -0.3370 26585 6 N1 -1.3226 19.0275 6.7152 N.2 1 JANM -0.5130 26586 7 C1 1.0340 16.8286 6.1412 C.3 1 JANM 0.2800 26587 8 C2 -0.3571 19.7112 7.2745 C.2 1 JANM 0.2568 26588 9 C3 -0.2369 21.1889 7.3783 C.2 1 JANM 0.0862 26589 10 C4 -0.5435 22.0206 6.2957 C.2 1 JANM -0.1500 26590 11 C5 -0.3996 23.4051 6.4115 C.2 1 JANM -0.1500 26591 12 C6 0.0611 23.9608 7.6050 C.2 1 JANM -0.1500 26592 13 C7 0.3841 23.1331 8.6803 C.2 1 JANM -0.1500 26593 14 C8 0.2400 21.7486 8.5666 C.2 1 JANM -0.1500 26594 15 H1 -0.8767 21.5896 5.3563 H 1 JANM 0.1500 26595 16 H2 -0.6371 24.0448 5.5670 H 1 JANM 0.1500 26596 17 H3 0.1809 25.0364 7.6947 H 1 JANM 0.1500 26597 18 H4 0.7587 23.5565 9.6079 H 1 JANM 0.1500 26598 19 H5 0.5047 21.1112 9.4093 H 1 JANM 0.1500 26599 20 H7 0.7678 17.6487 5.4689 H 1 JANM 0.0000 26600 21 H8 2.1115 16.6491 6.0951 H 1 JANM 0.0000 26601 22 H9 0.5154 15.9246 5.8116 H 1 JANM 0.0000 26602 23 H6 -3.0358 19.1537 6.0125 H 1 JANM 0.4000 26603@<TRIPOS>BOND 26604 1 1 2 1 26605 2 1 3 2 26606 3 1 4 1 26607 4 1 8 1 26608 5 2 7 1 26609 6 5 23 1 26610 7 5 6 1 26611 8 6 8 2 26612 9 7 20 1 26613 10 7 21 1 26614 11 7 22 1 26615 12 8 9 1 26616 13 9 10 2 26617 14 9 14 1 26618 15 10 11 1 26619 16 10 15 1 26620 17 11 12 2 26621 18 11 16 1 26622 19 12 13 1 26623 20 12 17 1 26624 21 13 14 2 26625 22 13 18 1 26626 23 14 19 1 26627@<TRIPOS>SUBSTRUCTURE 26628 1 JANM 1 26629@<TRIPOS>COMMENT 26630COMMENT SODIUM METHYL (ALPHA(HYDROXYIMINO)BENZYL)PHOSPHONATE 26631@<TRIPOS>MOLECULE 26632JAPFAH 26633 28 30 1 0 0 26634SMALL 26635USER_CHARGES 26636@<TRIPOS>ATOM 26637 1 S1 0.7456 4.7092 1.8759 S.3 1 UNCH -0.3710 26638 2 C1 0.3305 4.9919 4.5064 C.3 1 UNCH 0.3001 26639 3 C2 -0.3825 4.4039 3.2923 C.3 1 UNCH 0.2300 26640 4 C3 1.5606 5.9704 2.7146 C.2 1 UNCH 0.6510 26641 5 N1 2.4360 6.8251 2.3078 N.2 1 UNCH -0.6210 26642 6 N2 1.1883 6.0272 4.0048 N.3 1 UNCH -0.4201 26643 7 C4 1.9210 6.9834 4.6128 C.2 1 UNCH 0.6156 26644 8 O1 1.9636 7.3042 5.7830 O.2 1 UNCH -0.5700 26645 9 C5 2.7195 7.5357 3.4634 C.2 1 UNCH 0.1854 26646 10 C6 3.5583 8.5675 3.6191 C.2 1 UNCH -0.1784 26647 11 C7 4.3762 9.1829 2.5641 C.2 1 UNCH 0.0284 26648 12 C8 5.0266 8.4274 1.5798 C.2 1 UNCH -0.1500 26649 13 C9 5.8169 9.0684 0.6153 C.2 1 UNCH 0.1330 26650 14 N3 6.4935 8.2722 -0.4145 N.2 1 UNCH 0.9070 26651 15 O2 7.0089 8.8799 -1.3645 O.3 1 UNCH -0.5200 26652 16 O3 6.5201 7.0416 -0.2716 O.2 1 UNCH -0.5200 26653 17 C10 5.9771 10.4595 0.6273 C.2 1 UNCH -0.1500 26654 18 C11 5.3458 11.2101 1.6172 C.2 1 UNCH -0.1500 26655 19 C12 4.5572 10.5747 2.5810 C.2 1 UNCH -0.1500 26656 20 H1 0.9614 4.2424 4.9983 H 1 UNCH 0.0000 26657 21 H2 -0.3594 5.3957 5.2534 H 1 UNCH 0.0000 26658 22 H3 -1.3163 4.9414 3.0986 H 1 UNCH 0.0000 26659 23 H4 -0.6025 3.3400 3.4129 H 1 UNCH 0.0000 26660 24 H5 3.6455 9.0255 4.6030 H 1 UNCH 0.1500 26661 25 H6 4.9150 7.3447 1.5642 H 1 UNCH 0.1500 26662 26 H7 6.5887 10.9658 -0.1165 H 1 UNCH 0.1500 26663 27 H8 5.4658 12.2909 1.6412 H 1 UNCH 0.1500 26664 28 H9 4.0730 11.1826 3.3439 H 1 UNCH 0.1500 26665@<TRIPOS>BOND 26666 1 1 3 1 26667 2 1 4 1 26668 3 2 3 1 26669 4 2 6 1 26670 5 2 20 1 26671 6 2 21 1 26672 7 3 22 1 26673 8 3 23 1 26674 9 4 5 2 26675 10 4 6 am 26676 11 5 9 1 26677 12 6 7 am 26678 13 7 8 2 26679 14 7 9 1 26680 15 9 10 2 26681 16 10 11 1 26682 17 10 24 1 26683 18 11 12 1 26684 19 11 19 2 26685 20 12 13 2 26686 21 12 25 1 26687 22 13 14 1 26688 23 13 17 1 26689 24 14 15 1 26690 25 14 16 2 26691 26 17 18 2 26692 27 17 26 1 26693 28 18 19 1 26694 29 18 27 1 26695 30 19 28 1 26696@<TRIPOS>SUBSTRUCTURE 26697 1 UNCH 1 26698@<TRIPOS>COMMENT 26699COMMENT 2,3-DIHYDRO-6-(3-NITROBENZYLIDENE)IMADAZO(2,1-B)THIAZOL-5(6 26700@<TRIPOS>MOLECULE 26701JATBIP 26702 24 23 1 0 0 26703SMALL 26704USER_CHARGES 26705@<TRIPOS>ATOM 26706 1 N1 0.5094 0.0778 4.5172 N.2 1 UNCH -0.4500 26707 2 C1 1.2317 1.1373 4.7000 C.2 1 UNCH 0.7500 26708 3 O1 1.0277 2.0219 5.7151 O.3 1 UNCH -0.4300 26709 4 C2 1.8954 3.1545 5.8083 C.3 1 UNCH 0.2800 26710 5 O2 2.2731 1.4757 3.8920 O.3 1 UNCH -0.4300 26711 6 C3 2.5269 0.5764 2.8103 C.3 1 UNCH 0.2800 26712 7 H1 1.5843 3.7461 6.6739 H 1 UNCH 0.0000 26713 8 H2 1.8075 3.7797 4.9146 H 1 UNCH 0.0000 26714 9 H3 2.9297 2.8335 5.9647 H 1 UNCH 0.0000 26715 10 H4 3.3804 0.9621 2.2457 H 1 UNCH 0.0000 26716 11 H5 1.6639 0.5284 2.1388 H 1 UNCH 0.0000 26717 12 H6 2.7858 -0.4175 3.1885 H 1 UNCH 0.0000 26718 13 N1B -0.5094 -0.0778 5.4658 N.2 1 UNCH -0.4500 26719 14 C1B -1.2317 -1.1373 5.2830 C.2 1 UNCH 0.7500 26720 15 O1B -1.0277 -2.0219 4.2679 O.3 1 UNCH -0.4300 26721 16 O2B -2.2731 -1.4757 6.0910 O.3 1 UNCH -0.4300 26722 17 C2B -1.8954 -3.1545 4.1747 C.3 1 UNCH 0.2800 26723 18 C3B -2.5269 -0.5764 7.1727 C.3 1 UNCH 0.2800 26724 19 H1B -1.5843 -3.7461 3.3091 H 1 UNCH 0.0000 26725 20 H2B -1.8075 -3.7797 5.0684 H 1 UNCH 0.0000 26726 21 H3B -2.9297 -2.8335 4.0183 H 1 UNCH 0.0000 26727 22 H4B -3.3804 -0.9621 7.7373 H 1 UNCH 0.0000 26728 23 H5B -1.6639 -0.5284 7.8442 H 1 UNCH 0.0000 26729 24 H6B -2.7858 0.4175 6.7945 H 1 UNCH 0.0000 26730@<TRIPOS>BOND 26731 1 1 2 2 26732 2 1 13 1 26733 3 2 3 1 26734 4 2 5 1 26735 5 3 4 1 26736 6 4 7 1 26737 7 4 8 1 26738 8 4 9 1 26739 9 5 6 1 26740 10 6 10 1 26741 11 6 11 1 26742 12 6 12 1 26743 13 13 14 2 26744 14 14 15 1 26745 15 14 16 1 26746 16 15 17 1 26747 17 16 18 1 26748 18 17 19 1 26749 19 17 20 1 26750 20 17 21 1 26751 21 18 22 1 26752 22 18 23 1 26753 23 18 24 1 26754@<TRIPOS>SUBSTRUCTURE 26755 1 UNCH 1 26756@<TRIPOS>COMMENT 26757COMMENT TETRAMETHOXYFORMALDAZINE 26758@<TRIPOS>MOLECULE 26759JATCOW 26760 14 15 1 0 0 26761SMALL 26762USER_CHARGES 26763@<TRIPOS>ATOM 26764 1 S1 15.4231 5.1345 4.3797 S.3 1 JATC -0.0800 26765 2 C1 16.2688 4.8652 5.8258 C.2 1 JATC 0.5021 26766 3 N1 15.6497 5.0934 6.9535 N.2 1 JATC -0.5653 26767 4 N2 13.5051 5.8494 7.6431 N.2 1 JATC -0.5660 26768 5 C2 12.3170 6.2556 7.1929 C.2 1 JATC 0.4700 26769 6 N3 11.9207 6.3693 5.9140 N.2 1 JATC -0.6200 26770 7 C3 12.7922 6.0587 4.9397 C.2 1 JATC 0.4100 26771 8 C4 14.0593 5.6227 5.3075 C.2 1 JATC 0.0400 26772 9 C5 14.3759 5.5335 6.6617 C.2 1 JATC 0.4832 26773 10 CL1 17.8896 4.3021 5.7690 CL 1 JATC -0.1240 26774 11 N4 12.3647 6.1879 3.6293 N.3 1 JATC -0.9000 26775 12 H1 11.5828 6.5243 7.9467 H 1 JATC 0.1500 26776 13 H2 12.8305 5.6122 2.9413 H 1 JATC 0.4000 26777 14 H3 11.3556 6.2589 3.5634 H 1 JATC 0.4000 26778@<TRIPOS>BOND 26779 1 1 8 1 26780 2 1 2 1 26781 3 2 10 1 26782 4 2 3 2 26783 5 3 9 1 26784 6 4 9 1 26785 7 4 5 2 26786 8 5 12 1 26787 9 5 6 am 26788 10 6 7 2 26789 11 7 11 am 26790 12 7 8 1 26791 13 8 9 2 26792 14 11 14 1 26793 15 11 13 1 26794@<TRIPOS>SUBSTRUCTURE 26795 1 JATC 1 26796@<TRIPOS>COMMENT 26797COMMENT 7-AMINO-2-CHLORO(1,3)THIAZOLO(4,5-D)PYRIMIDINE 26798@<TRIPOS>MOLECULE 26799JATLOF 26800 36 36 1 0 0 26801SMALL 26802USER_CHARGES 26803@<TRIPOS>ATOM 26804 1 S1 5.6173 1.6947 0.2386 S.3 1 JATL -0.0800 26805 2 C1 4.4623 0.5379 0.7468 C.2 1 JATL 0.6361 26806 3 N1 3.2068 0.9056 0.6394 N.2 1 JATL -0.5653 26807 4 C2 3.1246 2.2059 0.1466 C.2 1 JATL 0.0462 26808 5 C3 4.3495 2.7837 -0.1368 C.2 1 JATL -0.1100 26809 6 N2 4.9591 -0.6585 1.2179 N.2 1 JATL -0.7747 26810 7 C4 4.1490 -1.6280 1.6767 C.2 1 JATL 1.2000 26811 8 N3 4.6849 -2.7790 2.1135 N.3 1 JATL -0.9667 26812 9 N4 2.8189 -1.5006 1.7234 N.3 1 JATL -0.9667 26813 10 C5 1.7807 2.8442 -0.0260 C.3 1 JATL 0.4110 26814 11 S2 0.8935 3.0652 1.5572 S.3 1 JATL -0.4600 26815 12 C6 2.0962 4.0711 2.4959 C.3 1 JATL 0.2300 26816 13 C7 2.3006 5.4658 1.9141 C.3 1 JATL 0.0610 26817 14 C8 3.5804 6.0708 2.4803 C.2 1 JATL 0.4390 26818 15 N5 3.4320 7.1183 3.3515 N.3 1 JATL -0.8500 26819 16 N6 4.6710 5.5194 2.0680 N.2 1 JATL -0.6380 26820 17 S3 6.1298 5.9847 2.5469 S.1 1 JATL 1.6260 26821 18 N7 6.4663 5.1708 3.9732 N.3 1 JATL -0.9780 26822 19 O1 7.1090 5.4748 1.6150 O.2 1 JATL -0.6500 26823 20 O2 6.1192 7.3815 2.9247 O.2 1 JATL -0.6500 26824 21 H1 4.5596 3.7744 -0.5196 H 1 JATL 0.1500 26825 22 H2 5.9576 -0.8030 1.2256 H 1 JATL 0.4500 26826 23 H3 5.6824 -2.9476 2.1051 H 1 JATL 0.4500 26827 24 H4 4.0969 -3.5246 2.4648 H 1 JATL 0.4500 26828 25 H5 2.1973 -2.2164 2.0687 H 1 JATL 0.4500 26829 26 H6 2.3986 -0.6252 1.3979 H 1 JATL 0.4500 26830 27 H7 1.8565 3.8038 -0.5456 H 1 JATL 0.0000 26831 28 H8 1.1640 2.1949 -0.6570 H 1 JATL 0.0000 26832 29 H9 1.7099 4.1670 3.5173 H 1 JATL 0.0000 26833 30 H10 3.0319 3.5109 2.5866 H 1 JATL 0.0000 26834 31 H11 2.4181 5.4500 0.8258 H 1 JATL 0.0000 26835 32 H12 1.4418 6.1066 2.1429 H 1 JATL 0.0000 26836 33 H13 4.2520 7.7251 3.4466 H 1 JATL 0.4000 26837 34 H14 2.5742 7.6607 3.2976 H 1 JATL 0.4000 26838 35 H15 6.4422 5.8442 4.7401 H 1 JATL 0.4200 26839 36 H16 7.3917 4.7510 3.8771 H 1 JATL 0.4200 26840@<TRIPOS>BOND 26841 1 1 5 1 26842 2 1 2 1 26843 3 2 6 am 26844 4 2 3 2 26845 5 3 4 1 26846 6 4 10 1 26847 7 4 5 2 26848 8 5 21 1 26849 9 6 22 1 26850 10 6 7 2 26851 11 7 9 am 26852 12 7 8 am 26853 13 8 24 1 26854 14 8 23 1 26855 15 9 26 1 26856 16 9 25 1 26857 17 10 28 1 26858 18 10 27 1 26859 19 10 11 1 26860 20 11 12 1 26861 21 12 30 1 26862 22 12 29 1 26863 23 12 13 1 26864 24 13 32 1 26865 25 13 31 1 26866 26 13 14 1 26867 27 14 16 2 26868 28 14 15 am 26869 29 15 34 1 26870 30 15 33 1 26871 31 16 17 1 26872 32 17 20 2 26873 33 17 19 2 26874 34 17 18 1 26875 35 18 36 1 26876 36 18 35 1 26877@<TRIPOS>SUBSTRUCTURE 26878 1 JATL 1 26879@<TRIPOS>COMMENT 26880COMMENT 3-(2-(DIAMINOMETHYLENEAMINO)-4-THIAZOLYLMETHYLTHIO)-N'-SULF 26881@<TRIPOS>MOLECULE 26882JATMEW 26883 38 38 1 0 0 26884SMALL 26885USER_CHARGES 26886@<TRIPOS>ATOM 26887 1 S1 5.6555 -3.0519 3.4049 S.3 1 UNCH -0.0800 26888 2 C1 4.3017 -3.7699 2.6017 C.2 1 UNCH 0.4621 26889 3 N1 3.1600 -3.1487 2.8140 N.2 1 UNCH -0.5653 26890 4 C2 3.3312 -2.0514 3.6472 C.2 1 UNCH 0.0462 26891 5 C3 4.6296 -1.8635 4.0805 C.2 1 UNCH -0.1100 26892 6 N2 4.3738 -4.8562 1.7790 N.3 1 UNCH -0.4950 26893 7 N3 5.3002 -5.8544 2.1834 N.3 1 UNCH -0.5290 26894 8 C4 5.9165 -6.4164 0.9797 C.3 1 UNCH 0.2700 26895 9 C5 4.6043 -6.8977 2.9441 C.3 1 UNCH 0.2700 26896 10 C6 2.1461 -1.2157 4.0061 C.3 1 UNCH 0.4110 26897 11 S2 1.5750 -0.1256 2.6551 S.3 1 UNCH -0.4600 26898 12 C7 3.0985 0.8094 2.2864 C.3 1 UNCH 0.2300 26899 13 C8 3.4843 1.7604 3.4124 C.3 1 UNCH 0.0610 26900 14 C9 4.8493 2.3653 3.1103 C.2 1 UNCH 0.4390 26901 15 N4 4.8514 3.6010 2.5141 N.3 1 UNCH -0.8500 26902 16 N5 5.8600 1.6378 3.4458 N.2 1 UNCH -0.6380 26903 17 S3 7.3665 2.0929 3.1384 S.1 1 UNCH 1.6260 26904 18 N6 8.3402 1.3116 4.2544 N.3 1 UNCH -0.9780 26905 19 O1 7.7856 1.5497 1.8675 O.2 1 UNCH -0.6500 26906 20 O2 7.5329 3.5022 3.4269 O.2 1 UNCH -0.6500 26907 21 H1 5.0212 -1.0929 4.7291 H 1 UNCH 0.1500 26908 22 H2 3.4592 -5.1725 1.4595 H 1 UNCH 0.4000 26909 23 H3 5.1792 -6.8731 0.3088 H 1 UNCH 0.0000 26910 24 H4 6.4503 -5.6371 0.4236 H 1 UNCH 0.0000 26911 25 H5 6.6575 -7.1772 1.2489 H 1 UNCH 0.0000 26912 26 H6 4.1540 -6.4803 3.8519 H 1 UNCH 0.0000 26913 27 H7 3.8126 -7.3805 2.3591 H 1 UNCH 0.0000 26914 28 H8 5.3125 -7.6680 3.2687 H 1 UNCH 0.0000 26915 29 H9 1.3118 -1.8780 4.2626 H 1 UNCH 0.0000 26916 30 H10 2.3454 -0.6119 4.8970 H 1 UNCH 0.0000 26917 31 H11 3.9085 0.1199 2.0300 H 1 UNCH 0.0000 26918 32 H12 2.9052 1.3911 1.3775 H 1 UNCH 0.0000 26919 33 H13 2.7409 2.5586 3.5196 H 1 UNCH 0.0000 26920 34 H14 3.5582 1.2456 4.3762 H 1 UNCH 0.0000 26921 35 H15 4.0190 4.1742 2.6080 H 1 UNCH 0.4000 26922 36 H16 5.7080 4.1474 2.6274 H 1 UNCH 0.4000 26923 37 H17 8.7495 0.4956 3.7990 H 1 UNCH 0.4200 26924 38 H18 9.0476 1.9671 4.5833 H 1 UNCH 0.4200 26925@<TRIPOS>BOND 26926 1 1 2 1 26927 2 1 5 1 26928 3 2 3 2 26929 4 2 6 am 26930 5 3 4 1 26931 6 4 5 2 26932 7 4 10 1 26933 8 5 21 1 26934 9 6 7 1 26935 10 6 22 1 26936 11 7 8 1 26937 12 7 9 1 26938 13 8 23 1 26939 14 8 24 1 26940 15 8 25 1 26941 16 9 26 1 26942 17 9 27 1 26943 18 9 28 1 26944 19 10 11 1 26945 20 10 29 1 26946 21 10 30 1 26947 22 11 12 1 26948 23 12 13 1 26949 24 12 31 1 26950 25 12 32 1 26951 26 13 14 1 26952 27 13 33 1 26953 28 13 34 1 26954 29 14 15 am 26955 30 14 16 2 26956 31 15 35 1 26957 32 15 36 1 26958 33 16 17 1 26959 34 17 18 1 26960 35 17 19 2 26961 36 17 20 2 26962 37 18 37 1 26963 38 18 38 1 26964@<TRIPOS>SUBSTRUCTURE 26965 1 UNCH 1 26966@<TRIPOS>COMMENT 26967COMMENT 3-(2-N',N'-(DIMETHYLHYDRAZINO)-4-THIAZOLYLMETHYLTHIO)-N''-S 26968@<TRIPOS>MOLECULE 26969JAVGAO 26970 23 23 1 0 0 26971SMALL 26972USER_CHARGES 26973@<TRIPOS>ATOM 26974 1 S1 2.1791 0.6231 1.2604 S.3 1 JATV -0.0845 26975 2 O1 2.2659 3.3478 3.4050 O.3 1 JATV -0.5200 26976 3 O2 2.7715 1.7063 4.7895 O.2 1 JATV -0.5200 26977 4 N1 2.0038 1.3812 -0.2216 N.3 1 JATV -0.5570 26978 5 N2 2.9307 2.3618 3.7511 N.2 1 JATV 0.9070 26979 6 C1 3.7952 1.2190 1.7438 C.2 1 JATV 0.1015 26980 7 C2 4.0290 1.9755 2.8971 C.2 1 JATV 0.1330 26981 8 C3 5.3122 2.3993 3.2715 C.2 1 JATV -0.1500 26982 9 C4 6.3974 2.0589 2.4677 C.2 1 JATV -0.1500 26983 10 C5 6.1941 1.3059 1.3108 C.2 1 JATV -0.1500 26984 11 C6 4.9060 0.8877 0.9539 C.2 1 JATV -0.1500 26985 12 C7 1.4899 2.7579 -0.2388 C.3 1 JATV 0.2700 26986 13 H1 5.4660 2.9859 4.1743 H 1 JATV 0.1500 26987 14 H2 7.4011 2.3782 2.7396 H 1 JATV 0.1500 26988 15 H3 7.0407 1.0387 0.6815 H 1 JATV 0.1500 26989 16 H4 4.7756 0.2980 0.0479 H 1 JATV 0.1500 26990 17 H5 0.4334 2.7970 0.0504 H 1 JATV 0.0000 26991 18 H6 2.0566 3.3986 0.4463 H 1 JATV 0.0000 26992 19 H7 1.5960 3.2052 -1.2338 H 1 JATV 0.0000 26993 20 C7C 1.3661 0.6217 -1.3034 C.3 1 JATV 0.2700 26994 21 H5C 0.2950 0.4783 -1.1199 H 1 JATV 0.0000 26995 22 H6C 1.8303 -0.3656 -1.4119 H 1 JATV 0.0000 26996 23 H7C 1.4906 1.1279 -2.2675 H 1 JATV 0.0000 26997@<TRIPOS>BOND 26998 1 1 4 1 26999 2 1 6 1 27000 3 2 5 1 27001 4 3 5 2 27002 5 4 12 1 27003 6 4 20 1 27004 7 5 7 1 27005 8 6 7 2 27006 9 6 11 1 27007 10 7 8 1 27008 11 8 9 2 27009 12 8 13 1 27010 13 9 10 1 27011 14 9 14 1 27012 15 10 11 2 27013 16 10 15 1 27014 17 11 16 1 27015 18 12 17 1 27016 19 12 18 1 27017 20 12 19 1 27018 21 20 21 1 27019 22 20 22 1 27020 23 20 23 1 27021@<TRIPOS>SUBSTRUCTURE 27022 1 JATV 1 27023@<TRIPOS>COMMENT 27024COMMENT N,N-DIMETHYL-O-NITROBENZENESULFENAMIDE 27025@<TRIPOS>MOLECULE 27026JAWJIA 27027 37 39 1 0 0 27028SMALL 27029USER_CHARGES 27030@<TRIPOS>ATOM 27031 1 N1 2.1716 2.0417 10.7477 N.3 1 UNCH -0.4900 27032 2 C1 1.9337 1.7930 9.4212 C.2 1 UNCH 0.5600 27033 3 N2 1.9446 2.7184 8.5078 N.2 1 UNCH -0.6210 27034 4 C2 2.2196 3.9748 8.9547 C.2 1 UNCH 0.2800 27035 5 C3 2.4617 4.3303 10.2200 C.2 1 UNCH 0.1234 27036 6 C4 2.4271 3.2966 11.2528 C.2 1 UNCH 0.6156 27037 7 N3 2.7318 5.6704 10.2971 N.3 1 UNCH -0.4691 27038 8 C5 2.6701 6.1993 8.9870 C.2 1 UNCH 0.6900 27039 9 N4 2.3233 5.0961 8.1677 N.3 1 UNCH -0.4691 27040 10 N5 1.6839 0.5069 9.0747 N.3 1 UNCH -0.8500 27041 11 O1 2.6078 3.5120 12.4443 O.2 1 UNCH -0.5700 27042 12 C6 3.0656 6.4060 11.4835 C.3 1 UNCH 0.3001 27043 13 O2 2.8733 7.3513 8.6443 O.2 1 UNCH -0.5700 27044 14 C7 2.2223 5.1844 6.7384 C.3 1 UNCH 0.5801 27045 15 C8 3.3310 4.4454 5.9785 C.3 1 UNCH 0.2800 27046 16 C9 2.6553 4.2182 4.6359 C.3 1 UNCH 0.2800 27047 17 C10 1.1854 4.0041 5.0078 C.3 1 UNCH 0.2800 27048 18 C11 0.7753 2.5312 5.0957 C.3 1 UNCH 0.2800 27049 19 O3 4.5365 5.1964 5.8371 O.3 1 UNCH -0.6800 27050 20 O4 2.8068 5.4278 3.8635 O.3 1 UNCH -0.6800 27051 21 O5 0.9723 4.6186 6.2996 O.3 1 UNCH -0.5600 27052 22 O6 1.6214 1.7901 5.9682 O.3 1 UNCH -0.6800 27053 23 H1 2.1014 1.2985 11.4240 H 1 UNCH 0.3700 27054 24 H2 1.7302 0.3536 8.0681 H 1 UNCH 0.4000 27055 25 H3 2.1774 -0.2105 9.5900 H 1 UNCH 0.4000 27056 26 H4 3.9827 5.9962 11.9162 H 1 UNCH 0.0000 27057 27 H5 3.2258 7.4607 11.2434 H 1 UNCH 0.0000 27058 28 H6 2.2459 6.3240 12.2029 H 1 UNCH 0.0000 27059 29 H7 2.2190 6.2449 6.4573 H 1 UNCH 0.0000 27060 30 H8 3.5796 3.4898 6.4488 H 1 UNCH 0.0000 27061 31 H9 3.1040 3.4059 4.0568 H 1 UNCH 0.0000 27062 32 H10 0.5217 4.5128 4.2996 H 1 UNCH 0.0000 27063 33 H11 -0.2483 2.4389 5.4733 H 1 UNCH 0.0000 27064 34 H12 0.8241 2.0632 4.1079 H 1 UNCH 0.0000 27065 35 H13 4.3481 5.8532 5.1348 H 1 UNCH 0.4000 27066 36 H14 2.4141 5.2651 2.9867 H 1 UNCH 0.4000 27067 37 H15 1.5576 2.2403 6.8435 H 1 UNCH 0.4000 27068@<TRIPOS>BOND 27069 1 1 2 am 27070 2 1 6 am 27071 3 1 23 1 27072 4 2 3 2 27073 5 2 10 am 27074 6 3 4 1 27075 7 4 5 2 27076 8 4 9 1 27077 9 5 6 1 27078 10 5 7 1 27079 11 6 11 2 27080 12 7 8 am 27081 13 7 12 1 27082 14 8 9 am 27083 15 8 13 2 27084 16 9 14 1 27085 17 10 24 1 27086 18 10 25 1 27087 19 12 26 1 27088 20 12 27 1 27089 21 12 28 1 27090 22 14 15 1 27091 23 14 21 1 27092 24 14 29 1 27093 25 15 16 1 27094 26 15 19 1 27095 27 15 30 1 27096 28 16 17 1 27097 29 16 20 1 27098 30 16 31 1 27099 31 17 18 1 27100 32 17 21 1 27101 33 17 32 1 27102 34 18 22 1 27103 35 18 33 1 27104 36 18 34 1 27105 37 19 35 1 27106 38 20 36 1 27107 39 22 37 1 27108@<TRIPOS>SUBSTRUCTURE 27109 1 UNCH 1 27110@<TRIPOS>COMMENT 27111COMMENT 7-METHYL-8-OXO-7,8-DIHYDROGUANOSINE MONOHYDRATE 27112@<TRIPOS>MOLECULE 27113JAWMAV 27114 12 12 1 0 0 27115SMALL 27116USER_CHARGES 27117@<TRIPOS>ATOM 27118 1 O1 2.4997 -0.6430 2.0602 O.3 1 UNCH -0.6579 27119 2 N1 3.8576 2.4510 2.0603 N.3 1 UNCH -0.7792 27120 3 C1 3.5396 0.3595 2.0602 C.3 1 UNCH 0.2579 27121 4 C2 3.4242 1.4978 3.1011 C.3 1 UNCH 0.2096 27122 5 H1 4.5274 -0.1185 2.0601 H 1 UNCH 0.0000 27123 6 H2 2.4067 1.6758 3.4681 H 1 UNCH 0.0000 27124 7 H3 4.1014 1.4225 3.9563 H 1 UNCH 0.0000 27125 8 H4 3.3692 3.3452 2.0604 H 1 UNCH 0.3600 27126 9 H5 1.6638 -0.1467 2.0603 H 1 UNCH 0.4000 27127 10 C2G 3.4240 1.4979 1.0194 C.3 1 UNCH 0.2096 27128 11 H2G 2.4064 1.6760 0.6527 H 1 UNCH 0.0000 27129 12 H3G 4.1011 1.4227 0.1641 H 1 UNCH 0.0000 27130@<TRIPOS>BOND 27131 1 1 3 1 27132 2 1 9 1 27133 3 2 4 1 27134 4 2 8 1 27135 5 2 10 1 27136 6 3 4 1 27137 7 3 5 1 27138 8 3 10 1 27139 9 4 6 1 27140 10 4 7 1 27141 11 10 11 1 27142 12 10 12 1 27143@<TRIPOS>SUBSTRUCTURE 27144 1 UNCH 1 27145@<TRIPOS>COMMENT 27146COMMENT 3-AZETIDINOL (AT 110 DEG.K) 27147@<TRIPOS>MOLECULE 27148JAWVEI 27149 28 29 1 0 0 27150SMALL 27151USER_CHARGES 27152@<TRIPOS>ATOM 27153 1 O1 4.8885 -0.9639 5.9838 O.3 1 UNCH -0.6800 27154 2 O2 3.6598 0.9700 8.8200 O.3 1 UNCH -0.2960 27155 3 O3 6.2895 1.5865 6.4253 O.3 1 UNCH -0.6800 27156 4 C1 5.8404 -0.8853 8.1590 C.2 1 UNCH -0.2114 27157 5 C2 4.5429 -0.8845 7.3694 C.3 1 UNCH 0.5132 27158 6 C3 3.6583 0.3180 7.5392 C.3 1 UNCH -0.0470 27159 7 C4 4.3278 1.6432 7.7420 C.3 1 UNCH -0.0470 27160 8 C5 5.8243 1.6526 7.7786 C.3 1 UNCH 0.3750 27161 9 C6 6.4016 0.4660 8.5717 C.3 1 UNCH 0.1382 27162 10 C7 6.4354 -1.9961 8.5079 C.1 1 UNCH -0.1300 27163 11 C8 7.0267 -3.1026 8.8522 C.2 1 UNCH -0.0850 27164 12 C9 7.2915 -3.4806 10.2295 C.2 1 UNCH -0.1382 27165 13 C10 7.9131 -4.6396 10.5032 C.2 1 UNCH -0.3000 27166 14 C11 6.8550 -2.5551 11.3347 C.3 1 UNCH 0.1382 27167 15 H1 5.4209 -0.1655 5.7929 H 1 UNCH 0.4000 27168 16 H2 7.2580 1.6908 6.4534 H 1 UNCH 0.4000 27169 17 H3 3.9585 -1.7797 7.6113 H 1 UNCH 0.0000 27170 18 H4 2.7323 0.2649 6.9855 H 1 UNCH 0.1000 27171 19 H5 3.8830 2.5314 7.3182 H 1 UNCH 0.1000 27172 20 H6 6.1753 2.5966 8.2091 H 1 UNCH 0.0000 27173 21 H7 7.4921 0.4507 8.4483 H 1 UNCH 0.0000 27174 22 H8 6.1929 0.6105 9.6396 H 1 UNCH 0.0000 27175 23 H9 7.3356 -3.7842 8.0644 H 1 UNCH 0.1500 27176 24 H10 8.2338 -5.3218 9.7215 H 1 UNCH 0.1500 27177 25 H11 8.1190 -4.9427 11.5253 H 1 UNCH 0.1500 27178 26 H12 7.3490 -1.5816 11.2443 H 1 UNCH 0.0000 27179 27 H13 5.7702 -2.4043 11.3104 H 1 UNCH 0.0000 27180 28 H14 7.1048 -2.9551 12.3238 H 1 UNCH 0.0000 27181@<TRIPOS>BOND 27182 1 1 5 1 27183 2 1 15 1 27184 3 2 6 1 27185 4 2 7 1 27186 5 3 8 1 27187 6 3 16 1 27188 7 4 5 1 27189 8 4 9 1 27190 9 4 10 2 27191 10 5 6 1 27192 11 5 17 1 27193 12 6 7 1 27194 13 6 18 1 27195 14 7 8 1 27196 15 7 19 1 27197 16 8 9 1 27198 17 8 20 1 27199 18 9 21 1 27200 19 9 22 1 27201 20 10 11 2 27202 21 11 12 1 27203 22 11 23 1 27204 23 12 13 2 27205 24 12 14 1 27206 25 13 24 1 27207 26 13 25 1 27208 27 14 26 1 27209 28 14 27 1 27210 29 14 28 1 27211@<TRIPOS>SUBSTRUCTURE 27212 1 UNCH 1 27213@<TRIPOS>COMMENT 27214COMMENT 5-(3-METHYLBUTA-1,3-DIENYLIDENE)-2,3-EPOXYCYCLOHEXANE-1,4-D 27215@<TRIPOS>MOLECULE 27216JAWZEM 27217 19 20 1 0 0 27218SMALL 27219USER_CHARGES 27220@<TRIPOS>ATOM 27221 1 P1 -2.8584 1.5244 7.6687 P 1 JAWZ 1.2840 27222 2 O1 -2.7770 2.1463 6.2845 O.3 1 JAWZ -0.9500 27223 3 O2 -4.1747 0.9922 8.2108 O.2 1 JAWZ -0.9500 27224 4 N1 -2.8774 2.9770 10.1132 N.3 1 JAWZ 0.0332 27225 5 N2 -1.1367 3.4116 8.8174 N.2 1 JAWZ -0.5653 27226 6 N3 -0.7414 -0.0808 6.6551 N.3 1 JAWZ 0.0332 27227 7 N4 -1.3595 -0.5971 8.7165 N.2 1 JAWZ -0.5653 27228 8 C1 -2.2549 2.6964 8.9128 C.2 1 JAWZ -0.0055 27229 9 C2 -2.1343 3.8973 10.7901 C.2 1 JAWZ -0.3016 27230 10 C3 -1.0636 4.1512 9.9688 C.2 1 JAWZ 0.0772 27231 11 C4 -1.6030 0.2172 7.6925 C.2 1 JAWZ -0.0055 27232 12 C5 -0.3382 -1.4162 8.3115 C.2 1 JAWZ 0.0772 27233 13 C6 0.0631 -1.1137 7.0337 C.2 1 JAWZ -0.3016 27234 14 H1 -0.2390 4.8280 10.1433 H 1 JAWZ 0.1500 27235 15 H2 -2.4226 4.2735 11.7592 H 1 JAWZ 0.1500 27236 16 H3 -3.7442 2.5266 10.3785 H 1 JAWZ 0.2700 27237 17 H4 0.0537 -2.1815 8.9667 H 1 JAWZ 0.1500 27238 18 H5 0.8210 -1.5241 6.3849 H 1 JAWZ 0.1500 27239 19 H6 -0.7629 0.4342 5.7840 H 1 JAWZ 0.2700 27240@<TRIPOS>BOND 27241 1 1 11 1 27242 2 1 8 1 27243 3 1 3 2 27244 4 1 2 1 27245 5 4 16 1 27246 6 4 9 1 27247 7 4 8 am 27248 8 5 10 1 27249 9 5 8 2 27250 10 6 19 1 27251 11 6 13 1 27252 12 6 11 am 27253 13 7 12 1 27254 14 7 11 2 27255 15 9 15 1 27256 16 9 10 2 27257 17 10 14 1 27258 18 12 17 1 27259 19 12 13 2 27260 20 13 18 1 27261@<TRIPOS>SUBSTRUCTURE 27262 1 JAWZ 1 27263@<TRIPOS>COMMENT 27264COMMENT BIS(IMIDAZOL-2-YL)PHOSPHINIC ACID HEMIHYDRATE 27265@<TRIPOS>MOLECULE 27266JAZGOG 27267 30 33 1 0 0 27268SMALL 27269USER_CHARGES 27270@<TRIPOS>ATOM 27271 1 S1 3.1118 1.8927 26.0938 S.1 1 UNCH 1.3328 27272 2 O1 2.9757 1.8500 24.6547 O.2 1 UNCH -0.6500 27273 3 O2 3.4333 0.7157 26.8708 O.2 1 UNCH -0.6500 27274 4 O3 3.6681 4.3434 25.9553 O.3 1 UNCH -0.0650 27275 5 O4 5.4007 5.3998 27.9398 O.2 1 UNCH -0.5700 27276 6 O5 3.7855 5.1284 29.5146 O.3 1 UNCH -0.4300 27277 7 N1 4.1919 3.1461 26.5394 N.3 1 UNCH -0.4520 27278 8 C1 4.3169 4.9353 28.2647 C.2 1 UNCH 0.7200 27279 9 C2 3.4657 4.1266 27.3588 C.3 1 UNCH 0.2840 27280 10 C3 2.0780 3.6885 27.7618 C.3 1 UNCH 0.0950 27281 11 C4 1.1744 4.9468 27.7273 C.3 1 UNCH 0.0000 27282 12 C5 1.4668 5.6746 29.0509 C.3 1 UNCH 0.0000 27283 13 C6 2.4182 4.7372 29.8133 C.3 1 UNCH 0.2800 27284 14 C7 2.0969 3.3232 29.2783 C.3 1 UNCH 0.0000 27285 15 C8 0.7335 2.8296 29.8160 C.3 1 UNCH 0.0000 27286 16 C9 3.1432 2.2817 29.7094 C.3 1 UNCH 0.0000 27287 17 C10 1.6279 2.6151 26.7802 C.3 1 UNCH 0.1052 27288 18 H1 1.3864 5.5965 26.8705 H 1 UNCH 0.0000 27289 19 H2 0.1128 4.6793 27.6720 H 1 UNCH 0.0000 27290 20 H3 1.9123 6.6584 28.8696 H 1 UNCH 0.0000 27291 21 H4 0.5318 5.8193 29.6030 H 1 UNCH 0.0000 27292 22 H5 2.2885 4.8237 30.8967 H 1 UNCH 0.0000 27293 23 H6 0.4923 1.8333 29.4304 H 1 UNCH 0.0000 27294 24 H7 -0.1026 3.4859 29.5614 H 1 UNCH 0.0000 27295 25 H8 0.7581 2.7573 30.9098 H 1 UNCH 0.0000 27296 26 H9 3.2034 2.2334 30.8032 H 1 UNCH 0.0000 27297 27 H10 2.8689 1.2823 29.3574 H 1 UNCH 0.0000 27298 28 H11 4.1527 2.4913 29.3482 H 1 UNCH 0.0000 27299 29 H12 1.0806 3.0535 25.9384 H 1 UNCH 0.0000 27300 30 H13 1.0205 1.8243 27.2229 H 1 UNCH 0.0000 27301@<TRIPOS>BOND 27302 1 1 2 2 27303 2 1 3 2 27304 3 1 7 1 27305 4 1 17 1 27306 5 4 7 1 27307 6 4 9 1 27308 7 5 8 2 27309 8 6 8 1 27310 9 6 13 1 27311 10 7 9 1 27312 11 8 9 1 27313 12 9 10 1 27314 13 10 11 1 27315 14 10 14 1 27316 15 10 17 1 27317 16 11 12 1 27318 17 11 18 1 27319 18 11 19 1 27320 19 12 13 1 27321 20 12 20 1 27322 21 12 21 1 27323 22 13 14 1 27324 23 13 22 1 27325 24 14 15 1 27326 25 14 16 1 27327 26 15 23 1 27328 27 15 24 1 27329 28 15 25 1 27330 29 16 26 1 27331 30 16 27 1 27332 31 16 28 1 27333 32 17 29 1 27334 33 17 30 1 27335@<TRIPOS>SUBSTRUCTURE 27336 1 UNCH 1 27337@<TRIPOS>COMMENT 27338COMMENT (4AS,9AR)-10,10-DIMETHYL-6,7-DIHYDRO-4H-4A,7-METHANO-OXAZIR 27339@<TRIPOS>MOLECULE 27340JAZVIP10 27341 34 35 1 0 0 27342SMALL 27343USER_CHARGES 27344@<TRIPOS>ATOM 27345 1 N1 6.1208 5.3377 11.3403 N.3 1 UNCH 0.3140 27346 2 N2 4.9841 5.3564 10.6003 N.2 1 UNCH -0.7068 27347 3 C1 4.8382 4.0509 10.2831 C.2 1 UNCH 0.4300 27348 4 N3 5.8444 3.2435 10.7947 N.2 1 UNCH -0.5653 27349 5 C2 6.6125 4.0753 11.4531 C.2 1 UNCH 0.0365 27350 6 C3 3.7593 3.4642 9.4800 C.2 1 UNCH 0.5260 27351 7 S1 2.5229 4.3783 8.8552 S.2 1 UNCH -0.3800 27352 8 N4 3.8234 2.1112 9.2747 N.3 1 UNCH -0.8000 27353 9 C4 6.7380 6.5415 11.8700 C.3 1 UNCH 0.5356 27354 10 C5 7.1584 7.5341 10.7902 C.3 1 UNCH 0.2800 27355 11 C6 7.1882 8.8190 11.6038 C.3 1 UNCH 0.2800 27356 12 C7 6.0242 8.6491 12.5843 C.3 1 UNCH 0.2800 27357 13 C8 4.7178 9.2889 12.1106 C.3 1 UNCH 0.2800 27358 14 O1 8.4475 7.2678 10.2296 O.3 1 UNCH -0.6800 27359 15 O2 8.4251 8.8697 12.3344 O.3 1 UNCH -0.6800 27360 16 O3 5.8079 7.2207 12.7349 O.3 1 UNCH -0.5600 27361 17 O4 4.4717 8.9260 10.7610 O.3 1 UNCH -0.4637 27362 18 S2 2.9492 8.6321 10.2952 S.1 1 UNCH 1.6217 27363 19 O5 2.0759 9.5990 10.9164 O.2 1 UNCH -0.6500 27364 20 O6 2.9584 8.4249 8.8675 O.2 1 UNCH -0.6500 27365 21 N5 2.6301 7.1445 10.9827 N.3 1 UNCH -0.9780 27366 22 H1 7.5095 3.8256 12.0040 H 1 UNCH 0.1500 27367 23 H2 4.5846 1.5780 9.6836 H 1 UNCH 0.3700 27368 24 H3 3.1089 1.6356 8.7412 H 1 UNCH 0.3700 27369 25 H4 7.5967 6.2257 12.4758 H 1 UNCH 0.0000 27370 26 H5 6.4280 7.6089 9.9779 H 1 UNCH 0.0000 27371 27 H6 7.1366 9.7270 10.9964 H 1 UNCH 0.0000 27372 28 H7 6.2747 9.0369 13.5779 H 1 UNCH 0.0000 27373 29 H8 3.8986 8.9618 12.7613 H 1 UNCH 0.0000 27374 30 H9 4.7910 10.3802 12.1577 H 1 UNCH 0.0000 27375 31 H10 8.3076 6.7251 9.4298 H 1 UNCH 0.4000 27376 32 H11 9.1191 8.6307 11.6847 H 1 UNCH 0.4000 27377 33 H12 3.4353 6.5161 10.8366 H 1 UNCH 0.4200 27378 34 H13 1.8199 6.7331 10.5153 H 1 UNCH 0.4200 27379@<TRIPOS>BOND 27380 1 1 2 1 27381 2 1 5 am 27382 3 1 9 1 27383 4 2 3 2 27384 5 3 4 am 27385 6 3 6 1 27386 7 4 5 2 27387 8 5 22 1 27388 9 6 7 2 27389 10 6 8 1 27390 11 8 23 1 27391 12 8 24 1 27392 13 9 10 1 27393 14 9 16 1 27394 15 9 25 1 27395 16 10 11 1 27396 17 10 14 1 27397 18 10 26 1 27398 19 11 12 1 27399 20 11 15 1 27400 21 11 27 1 27401 22 12 13 1 27402 23 12 16 1 27403 24 12 28 1 27404 25 13 17 1 27405 26 13 29 1 27406 27 13 30 1 27407 28 14 31 1 27408 29 15 32 1 27409 30 17 18 1 27410 31 18 19 2 27411 32 18 20 2 27412 33 18 21 1 27413 34 21 33 1 27414 35 21 34 1 27415@<TRIPOS>SUBSTRUCTURE 27416 1 UNCH 1 27417@<TRIPOS>COMMENT 27418COMMENT 1-(5-O-SULFAMOYL-BETA-D-RIBOFURANOSYL)-1H-1,2,4-TRIAZOLE-3- 27419@<TRIPOS>MOLECULE 27420JAZZOZ10 27421 37 39 1 0 0 27422SMALL 27423USER_CHARGES 27424@<TRIPOS>ATOM 27425 1 N1 2.0426 12.3370 3.0348 N.2 1 JAZZ -0.6200 27426 2 C1 1.3827 12.4262 4.1953 C.2 1 JAZZ 0.7200 27427 3 N2 0.9337 11.4050 4.9403 N.2 1 JAZZ -0.5670 27428 4 C2 1.1902 10.2033 4.3975 C.2 1 JAZZ 0.1054 27429 5 C3 1.8535 9.9529 3.2073 C.2 1 JAZZ 0.2272 27430 6 C4 2.2690 11.0829 2.5320 C.2 1 JAZZ 0.3010 27431 7 N3 1.9520 8.6024 2.9836 N.2 1 JAZZ -0.5653 27432 8 C5 1.3496 8.0385 4.0093 C.2 1 JAZZ 0.0365 27433 9 N4 0.8682 8.9684 4.8934 N.3 1 JAZZ 0.0476 27434 10 N5 1.1658 13.6897 4.6927 N.3 1 JAZZ -0.9000 27435 11 S1 3.1290 11.0398 1.0011 S.1 1 JAZZ 1.4470 27436 12 O1 4.4845 10.5958 1.2418 O.2 1 JAZZ -0.6500 27437 13 O2 2.2725 10.4738 -0.0147 O.2 1 JAZZ -0.6500 27438 14 N6 3.2907 12.6957 0.6255 N.3 1 JAZZ -0.9780 27439 15 C6 0.1679 8.6623 6.1240 C.3 1 JAZZ 0.5356 27440 16 C7 0.9270 9.0515 7.3919 C.3 1 JAZZ 0.2800 27441 17 C8 -0.2223 9.1618 8.3800 C.3 1 JAZZ 0.2800 27442 18 C9 -1.3689 9.7196 7.5328 C.3 1 JAZZ 0.2800 27443 19 C10 -1.5187 11.2391 7.6395 C.3 1 JAZZ 0.2800 27444 20 O3 1.8684 8.0616 7.8120 O.3 1 JAZZ -0.6800 27445 21 O4 -0.5710 7.8450 8.8411 O.3 1 JAZZ -0.6800 27446 22 O5 -1.0825 9.3776 6.1510 O.3 1 JAZZ -0.5600 27447 23 O6 -0.2927 11.9066 7.3522 O.3 1 JAZZ -0.6800 27448 24 H1 1.2360 6.9713 4.1594 H 1 JAZZ 0.1500 27449 25 H2 1.0077 13.6870 5.6925 H 1 JAZZ 0.4000 27450 26 H3 1.8239 14.3646 4.3324 H 1 JAZZ 0.4000 27451 27 H4 2.7531 13.2421 1.3065 H 1 JAZZ 0.4200 27452 28 H5 4.2835 12.9292 0.6635 H 1 JAZZ 0.4200 27453 29 H6 -0.0590 7.5886 6.1129 H 1 JAZZ 0.0000 27454 30 H7 1.4477 10.0077 7.2796 H 1 JAZZ 0.0000 27455 31 H8 0.0172 9.7576 9.2651 H 1 JAZZ 0.0000 27456 32 H9 -2.3233 9.2465 7.7893 H 1 JAZZ 0.0000 27457 33 H10 -2.2709 11.6066 6.9338 H 1 JAZZ 0.0000 27458 34 H11 -1.8231 11.5220 8.6517 H 1 JAZZ 0.0000 27459 35 H12 2.4709 8.4895 8.4493 H 1 JAZZ 0.4000 27460 36 H13 0.2689 7.3510 8.9322 H 1 JAZZ 0.4000 27461 37 H14 -0.1166 11.7416 6.3986 H 1 JAZZ 0.4000 27462@<TRIPOS>BOND 27463 1 1 6 2 27464 2 1 2 am 27465 3 2 10 am 27466 4 2 3 2 27467 5 3 4 1 27468 6 4 9 1 27469 7 4 5 2 27470 8 5 7 1 27471 9 5 6 1 27472 10 6 11 1 27473 11 7 8 2 27474 12 8 24 1 27475 13 8 9 am 27476 14 9 15 1 27477 15 10 26 1 27478 16 10 25 1 27479 17 11 14 1 27480 18 11 13 2 27481 19 11 12 2 27482 20 14 28 1 27483 21 14 27 1 27484 22 15 29 1 27485 23 15 22 1 27486 24 15 16 1 27487 25 16 30 1 27488 26 16 20 1 27489 27 16 17 1 27490 28 17 31 1 27491 29 17 21 1 27492 30 17 18 1 27493 31 18 32 1 27494 32 18 22 1 27495 33 18 19 1 27496 34 19 34 1 27497 35 19 33 1 27498 36 19 23 1 27499 37 20 35 1 27500 38 21 36 1 27501 39 23 37 1 27502@<TRIPOS>SUBSTRUCTURE 27503 1 JAZZ 1 27504@<TRIPOS>COMMENT 27505COMMENT 2-AMINO-9-(BETA-D-RIBOFURANOSYL)-9H-PURINE-6-SULFONAMIDE (A 27506@<TRIPOS>MOLECULE 27507JEBFEB01 27508 27 29 1 0 0 27509SMALL 27510USER_CHARGES 27511@<TRIPOS>ATOM 27512 1 P1 8.1501 1.8946 8.0437 P 1 UNCH 1.3910 27513 2 O1 9.4761 1.8946 8.7656 O.2 1 UNCH -0.7000 27514 3 N1 7.0942 3.1162 8.5327 N.3 1 UNCH -0.7760 27515 4 C1 8.3290 1.8946 6.2618 C.2 1 UNCH -0.1390 27516 5 C2 9.5988 1.8946 5.6684 C.2 1 UNCH -0.1500 27517 6 C3 9.7309 1.8946 4.2791 C.2 1 UNCH -0.1500 27518 7 C4 8.5950 1.8946 3.4708 C.2 1 UNCH -0.1500 27519 8 C5 7.3266 1.8946 4.0490 C.2 1 UNCH -0.1500 27520 9 C6 7.1940 1.8946 5.4379 C.2 1 UNCH -0.1500 27521 10 C7 6.0782 2.5931 9.3528 C.2 1 UNCH 0.1000 27522 11 C8 5.1109 3.3091 10.0311 C.2 1 UNCH -0.1500 27523 12 C9 4.1411 2.5969 10.7420 C.2 1 UNCH -0.1500 27524 13 H1 7.5373 3.9266 8.9421 H 1 UNCH 0.4000 27525 14 H2 10.4891 1.8947 6.2951 H 1 UNCH 0.1500 27526 15 H3 10.7198 1.8947 3.8277 H 1 UNCH 0.1500 27527 16 H4 8.6985 1.8946 2.3887 H 1 UNCH 0.1500 27528 17 H5 6.4408 1.8945 3.4190 H 1 UNCH 0.1500 27529 18 H6 6.2024 1.8945 5.8875 H 1 UNCH 0.1500 27530 19 H7 5.0939 4.3930 10.0086 H 1 UNCH 0.1500 27531 20 H8 3.3697 3.1344 11.2888 H 1 UNCH 0.1500 27532 21 N1B 7.0943 0.6730 8.5327 N.3 1 UNCH -0.7760 27533 22 C7B 6.0783 1.1960 9.3528 C.2 1 UNCH 0.1000 27534 23 C9B 4.1411 1.1921 10.7420 C.2 1 UNCH -0.1500 27535 24 H1B 7.5374 -0.1374 8.9421 H 1 UNCH 0.4000 27536 25 C8B 5.1110 0.4799 10.0312 C.2 1 UNCH -0.1500 27537 26 H8B 3.3698 0.6545 11.2888 H 1 UNCH 0.1500 27538 27 H7B 5.0940 -0.6039 10.0086 H 1 UNCH 0.1500 27539@<TRIPOS>BOND 27540 1 1 2 2 27541 2 1 3 1 27542 3 1 4 1 27543 4 1 21 1 27544 5 3 10 1 27545 6 3 13 1 27546 7 4 5 2 27547 8 4 9 1 27548 9 5 6 1 27549 10 5 14 1 27550 11 6 7 2 27551 12 6 15 1 27552 13 7 8 1 27553 14 7 16 1 27554 15 8 9 2 27555 16 8 17 1 27556 17 9 18 1 27557 18 10 11 2 27558 19 10 22 1 27559 20 11 12 1 27560 21 11 19 1 27561 22 12 20 1 27562 23 12 23 2 27563 24 21 22 1 27564 25 21 24 1 27565 26 22 25 2 27566 27 23 25 1 27567 28 23 26 1 27568 29 25 27 1 27569@<TRIPOS>SUBSTRUCTURE 27570 1 UNCH 1 27571@<TRIPOS>COMMENT 27572COMMENT 1,3-DIHYDRIDO-2-PHENYL-1,3,2-DIAZAPHOSPHOLE (POLYMORPH 1) 27573@<TRIPOS>MOLECULE 27574JECVES 27575 30 31 1 0 0 27576SMALL 27577USER_CHARGES 27578@<TRIPOS>ATOM 27579 1 N1 2.1594 2.2744 8.0811 N.3 1 UNCH 0.0476 27580 2 C1 3.1586 2.2839 9.0179 C.2 1 UNCH 0.2665 27581 3 N2 2.7498 2.7624 10.1780 N.2 1 UNCH -0.5653 27582 4 C2 1.4282 3.0694 9.9886 C.2 1 UNCH 0.0772 27583 5 C3 1.0379 2.7764 8.7025 C.2 1 UNCH -0.3016 27584 6 N3 4.5047 1.8453 8.7823 N.2 1 UNCH 0.9600 27585 7 O1 4.9639 2.0287 7.6467 O.3 1 UNCH -0.5200 27586 8 O2 5.1068 1.3209 9.7270 O.2 1 UNCH -0.5200 27587 9 C4 2.1752 1.7598 6.7192 C.3 1 UNCH 0.2556 27588 10 C5 2.5445 2.8276 5.6775 C.3 1 UNCH 0.2800 27589 11 O3 1.5417 3.8571 5.6501 O.3 1 UNCH -0.6800 27590 12 C6 2.6262 2.2270 4.2601 C.3 1 UNCH 0.2700 27591 13 N4 3.6070 1.1398 4.1801 N.3 1 UNCH -0.5860 27592 14 C7 4.0211 0.8366 2.8117 C.3 1 UNCH -0.0420 27593 15 C8 4.9347 1.5778 3.7599 C.3 1 UNCH -0.0370 27594 16 C9 6.1327 0.8979 4.3280 C.3 1 UNCH 0.0950 27595 17 H1 0.8248 3.4805 10.7890 H 1 UNCH 0.1500 27596 18 H2 0.0863 2.8701 8.1948 H 1 UNCH 0.1500 27597 19 H3 2.8526 0.9005 6.7036 H 1 UNCH 0.0000 27598 20 H4 1.1651 1.3777 6.5232 H 1 UNCH 0.0000 27599 21 H5 3.4961 3.3120 5.9230 H 1 UNCH 0.0000 27600 22 H6 1.6900 4.4350 6.4205 H 1 UNCH 0.4000 27601 23 H7 2.8187 3.0388 3.5439 H 1 UNCH 0.0000 27602 24 H8 1.6397 1.8313 3.9842 H 1 UNCH 0.0000 27603 25 H9 3.5664 1.3858 1.9960 H 1 UNCH 0.1000 27604 26 H10 4.2247 -0.2070 2.6028 H 1 UNCH 0.1000 27605 27 H11 5.1101 2.6330 3.5840 H 1 UNCH 0.1000 27606 28 H12 6.4513 1.3992 5.2470 H 1 UNCH 0.0000 27607 29 H13 5.9419 -0.1547 4.5629 H 1 UNCH 0.0000 27608 30 H14 6.9616 0.9419 3.6145 H 1 UNCH 0.0000 27609@<TRIPOS>BOND 27610 1 1 2 am 27611 2 1 5 1 27612 3 1 9 1 27613 4 2 3 2 27614 5 2 6 am 27615 6 3 4 1 27616 7 4 5 2 27617 8 4 17 1 27618 9 5 18 1 27619 10 6 7 1 27620 11 6 8 2 27621 12 9 10 1 27622 13 9 19 1 27623 14 9 20 1 27624 15 10 11 1 27625 16 10 12 1 27626 17 10 21 1 27627 18 11 22 1 27628 19 12 13 1 27629 20 12 23 1 27630 21 12 24 1 27631 22 13 14 1 27632 23 13 15 1 27633 24 14 15 1 27634 25 14 25 1 27635 26 14 26 1 27636 27 15 16 1 27637 28 15 27 1 27638 29 16 28 1 27639 30 16 29 1 27640 31 16 30 1 27641@<TRIPOS>SUBSTRUCTURE 27642 1 UNCH 1 27643@<TRIPOS>COMMENT 27644COMMENT 1-(2-METHYL-1-AZIRIDINYL)-3-(2-NITRO-1-IMIDAZOLYL)-2-PROPAN 27645@<TRIPOS>MOLECULE 27646JECVUI 27647 24 23 1 0 0 27648SMALL 27649USER_CHARGES 27650@<TRIPOS>ATOM 27651 1 C1 5.4404 1.1176 9.5211 C.3 1 UNCH 0.0610 27652 2 C2 4.5837 1.2861 8.2903 C.2 1 UNCH 0.5690 27653 3 O1 3.5576 0.6141 8.1497 O.2 1 UNCH -0.5700 27654 4 N1 4.9914 2.2575 7.3925 N.3 1 UNCH -0.0845 27655 5 O2 6.1981 2.9416 7.6820 O.3 1 UNCH -0.1855 27656 6 C3 5.9601 4.1747 8.2193 C.2 1 UNCH 0.7800 27657 7 O3 4.8655 4.5754 8.5891 O.2 1 UNCH -0.5700 27658 8 N2 7.1275 4.8800 8.2978 N.3 1 UNCH -0.7301 27659 9 C4 7.1332 6.2724 8.6573 C.3 1 UNCH 0.3001 27660 10 C5 4.5892 2.4453 6.0673 C.2 1 UNCH 0.6900 27661 11 O4 5.1905 3.1766 5.2788 O.2 1 UNCH -0.5700 27662 12 N3 3.4867 1.7146 5.6874 N.3 1 UNCH -0.7301 27663 13 C6 2.8714 1.8802 4.3978 C.3 1 UNCH 0.3001 27664 14 H1 5.0930 0.2479 10.0871 H 1 UNCH 0.0000 27665 15 H2 6.4828 0.9424 9.2416 H 1 UNCH 0.0000 27666 16 H3 5.3605 2.0022 10.1577 H 1 UNCH 0.0000 27667 17 H4 7.9006 4.5030 7.7662 H 1 UNCH 0.3700 27668 18 H5 8.1512 6.5567 8.9329 H 1 UNCH 0.0000 27669 19 H6 6.8053 6.8587 7.7948 H 1 UNCH 0.0000 27670 20 H7 6.4548 6.4507 9.4960 H 1 UNCH 0.0000 27671 21 H8 2.9610 1.2559 6.4296 H 1 UNCH 0.3700 27672 22 H9 2.2279 1.0187 4.2060 H 1 UNCH 0.0000 27673 23 H10 2.2723 2.7945 4.4110 H 1 UNCH 0.0000 27674 24 H11 3.6347 1.9570 3.6189 H 1 UNCH 0.0000 27675@<TRIPOS>BOND 27676 1 1 2 1 27677 2 1 14 1 27678 3 1 15 1 27679 4 1 16 1 27680 5 2 3 2 27681 6 2 4 am 27682 7 4 5 1 27683 8 4 10 am 27684 9 5 6 1 27685 10 6 7 2 27686 11 6 8 am 27687 12 8 9 1 27688 13 8 17 1 27689 14 9 18 1 27690 15 9 19 1 27691 16 9 20 1 27692 17 10 11 2 27693 18 10 12 am 27694 19 12 13 1 27695 20 12 21 1 27696 21 13 22 1 27697 22 13 23 1 27698 23 13 24 1 27699@<TRIPOS>SUBSTRUCTURE 27700 1 UNCH 1 27701@<TRIPOS>COMMENT 27702COMMENT N-ACETYL-N,O-DI(METHYLCARBAMOYL)HYDROXYLAMINE (AT 105 DEG.K 27703@<TRIPOS>MOLECULE 27704JECYIZ 27705 40 41 1 0 0 27706SMALL 27707USER_CHARGES 27708@<TRIPOS>ATOM 27709 1 P1 2.5304 5.0624 5.4752 P 1 JECY 1.2358 27710 2 O1 1.5314 4.1130 4.8834 O.2 1 JECY -0.7000 27711 3 N1 2.1715 6.6905 5.2907 N.3 1 JECY -0.8079 27712 4 N2 2.6197 5.0551 7.1377 N.3 1 JECY -0.8079 27713 5 N3 4.6888 3.4726 5.0506 N.2 1 JECY -0.5639 27714 6 N4 4.0396 2.5251 4.5640 N.1 1 JECY 0.6879 27715 7 N5 3.4858 1.6373 4.1148 N.2 1 JECY -0.3700 27716 8 C1 1.8332 7.2218 6.6266 C.3 1 JECY 0.2700 27717 9 C2 2.0266 8.7241 6.8243 C.3 1 JECY 0.0000 27718 10 C3 1.7146 9.1028 8.2764 C.3 1 JECY 0.0000 27719 11 C4 2.5039 8.2684 9.2891 C.3 1 JECY 0.0000 27720 12 C5 2.3872 6.7607 9.0368 C.3 1 JECY 0.0000 27721 13 C6 2.7682 6.4442 7.5912 C.3 1 JECY 0.2700 27722 14 C7 3.4595 4.1094 7.8414 C.3 1 JECY 0.2700 27723 15 C8 1.1532 7.0276 4.3039 C.3 1 JECY 0.2700 27724 16 C9 4.2077 4.8472 4.7670 C.3 1 JECY 0.2460 27725 17 C10 4.2819 5.1593 3.2678 C.3 1 JECY 0.0000 27726 18 C11 5.6967 5.0747 2.7140 C.3 1 JECY 0.0000 27727 19 H1 0.7899 6.9595 6.8616 H 1 JECY 0.0000 27728 20 H2 3.0576 9.0119 6.5831 H 1 JECY 0.0000 27729 21 H3 1.3694 9.2935 6.1581 H 1 JECY 0.0000 27730 22 H4 1.9275 10.1665 8.4322 H 1 JECY 0.0000 27731 23 H5 0.6417 8.9643 8.4599 H 1 JECY 0.0000 27732 24 H6 3.5612 8.5582 9.2421 H 1 JECY 0.0000 27733 25 H7 2.1577 8.4985 10.3031 H 1 JECY 0.0000 27734 26 H8 3.0432 6.2329 9.7376 H 1 JECY 0.0000 27735 27 H9 1.3612 6.4315 9.2435 H 1 JECY 0.0000 27736 28 H10 3.8087 6.7592 7.4209 H 1 JECY 0.0000 27737 29 H11 3.2294 4.0880 8.9110 H 1 JECY 0.0000 27738 30 H12 3.2783 3.0960 7.4699 H 1 JECY 0.0000 27739 31 H13 4.5229 4.3376 7.7199 H 1 JECY 0.0000 27740 32 H14 0.1723 6.6234 4.5756 H 1 JECY 0.0000 27741 33 H15 1.0653 8.1105 4.1751 H 1 JECY 0.0000 27742 34 H16 1.4270 6.6149 3.3275 H 1 JECY 0.0000 27743 35 H17 4.8680 5.5402 5.3018 H 1 JECY 0.0000 27744 36 H18 3.6267 4.4864 2.7030 H 1 JECY 0.0000 27745 37 H19 3.9036 6.1726 3.0934 H 1 JECY 0.0000 27746 38 H20 6.3692 5.7497 3.2528 H 1 JECY 0.0000 27747 39 H21 5.7046 5.3615 1.6576 H 1 JECY 0.0000 27748 40 H22 6.0962 4.0587 2.7871 H 1 JECY 0.0000 27749@<TRIPOS>BOND 27750 1 1 16 1 27751 2 1 4 1 27752 3 1 3 1 27753 4 1 2 2 27754 5 3 15 1 27755 6 3 8 1 27756 7 4 14 1 27757 8 4 13 1 27758 9 5 16 1 27759 10 5 6 2 27760 11 6 7 2 27761 12 8 19 1 27762 13 8 13 1 27763 14 8 9 1 27764 15 9 21 1 27765 16 9 20 1 27766 17 9 10 1 27767 18 10 23 1 27768 19 10 22 1 27769 20 10 11 1 27770 21 11 25 1 27771 22 11 24 1 27772 23 11 12 1 27773 24 12 27 1 27774 25 12 26 1 27775 26 12 13 1 27776 27 13 28 1 27777 28 14 31 1 27778 29 14 30 1 27779 30 14 29 1 27780 31 15 34 1 27781 32 15 33 1 27782 33 15 32 1 27783 34 16 35 1 27784 35 16 17 1 27785 36 17 37 1 27786 37 17 36 1 27787 38 17 18 1 27788 39 18 40 1 27789 40 18 39 1 27790 41 18 38 1 27791@<TRIPOS>SUBSTRUCTURE 27792 1 JECY 1 27793@<TRIPOS>COMMENT 27794COMMENT 2-((R)-1-AZIDOPROPYL)-2,3,3A,4,5,6,7A-OCTAHYDRO-1,3-DIMETHY 27795@<TRIPOS>MOLECULE 27796JEFRAN 27797 36 36 1 0 0 27798SMALL 27799USER_CHARGES 27800@<TRIPOS>ATOM 27801 1 S1 0.9681 2.4397 6.3137 S.3 1 JEDY -0.2820 27802 2 S2 -3.8134 3.0001 7.7617 S.2 1 JEDY -0.3800 27803 3 N1 -0.7712 0.7366 5.2184 N.2 1 JEDY -0.6610 27804 4 N2 -1.4071 3.0321 5.2482 N.2 1 JEDY -0.6610 27805 5 N3 -2.8103 1.3238 5.9365 N.2 1 JEDY -0.6610 27806 6 N4 -4.6903 2.5285 5.2096 N.3 1 JEDY -0.6602 27807 7 N5 1.4411 -0.0240 5.3044 N.3 1 JEDY -0.7882 27808 8 N6 0.0974 4.8175 5.3724 N.3 1 JEDY -0.7882 27809 9 C1 0.4639 0.9429 5.5433 C.2 1 JEDY 0.6410 27810 10 C2 -0.2362 3.4798 5.5698 C.2 1 JEDY 0.6410 27811 11 C3 -1.6628 1.7213 5.4956 C.2 1 JEDY 0.8720 27812 12 C4 -3.7505 2.2777 6.2265 C.2 1 JEDY 0.6510 27813 13 C5 -5.6008 3.6680 5.2437 C.3 1 JEDY 0.3001 27814 14 C6 -4.5455 1.8964 3.9040 C.3 1 JEDY 0.3001 27815 15 C7 1.0096 -1.3306 4.8067 C.3 1 JEDY 0.3691 27816 16 C8 2.7321 -0.0290 5.9843 C.3 1 JEDY 0.3691 27817 17 C9 -0.8704 5.6964 4.7213 C.3 1 JEDY 0.3691 27818 18 C10 1.4645 5.3191 5.4219 C.3 1 JEDY 0.3691 27819 19 H1 -5.9022 3.9359 6.2575 H 1 JEDY 0.0000 27820 20 H2 -5.1003 4.5239 4.7806 H 1 JEDY 0.0000 27821 21 H3 -6.5070 3.4266 4.6798 H 1 JEDY 0.0000 27822 22 H4 -4.0922 0.9047 3.9768 H 1 JEDY 0.0000 27823 23 H5 -3.9189 2.5352 3.2743 H 1 JEDY 0.0000 27824 24 H6 -5.5309 1.7807 3.4428 H 1 JEDY 0.0000 27825 25 H7 1.8573 -1.9138 4.4311 H 1 JEDY 0.0000 27826 26 H8 0.5252 -1.9014 5.6059 H 1 JEDY 0.0000 27827 27 H9 0.3102 -1.2252 3.9702 H 1 JEDY 0.0000 27828 28 H10 3.2928 0.8881 5.7769 H 1 JEDY 0.0000 27829 29 H11 3.3642 -0.8570 5.6446 H 1 JEDY 0.0000 27830 30 H12 2.5975 -0.1364 7.0658 H 1 JEDY 0.0000 27831 31 H13 -0.8925 5.5028 3.6439 H 1 JEDY 0.0000 27832 32 H14 -0.6229 6.7520 4.8768 H 1 JEDY 0.0000 27833 33 H15 -1.8772 5.5505 5.1280 H 1 JEDY 0.0000 27834 34 H16 2.0856 4.8177 4.6720 H 1 JEDY 0.0000 27835 35 H17 1.9021 5.1696 6.4142 H 1 JEDY 0.0000 27836 36 H18 1.5129 6.3948 5.2200 H 1 JEDY 0.0000 27837@<TRIPOS>BOND 27838 1 1 9 1 27839 2 1 10 1 27840 3 2 12 2 27841 4 3 9 2 27842 5 3 11 am 27843 6 4 10 2 27844 7 4 11 am 27845 8 5 11 2 27846 9 5 12 1 27847 10 6 12 1 27848 11 6 13 1 27849 12 6 14 1 27850 13 7 9 am 27851 14 7 15 1 27852 15 7 16 1 27853 16 8 10 am 27854 17 8 17 1 27855 18 8 18 1 27856 19 13 19 1 27857 20 13 20 1 27858 21 13 21 1 27859 22 14 22 1 27860 23 14 23 1 27861 24 14 24 1 27862 25 15 25 1 27863 26 15 26 1 27864 27 15 27 1 27865 28 16 28 1 27866 29 16 29 1 27867 30 16 30 1 27868 31 17 31 1 27869 32 17 32 1 27870 33 17 33 1 27871 34 18 34 1 27872 35 18 35 1 27873 36 18 36 1 27874@<TRIPOS>SUBSTRUCTURE 27875 1 JEDY 1 27876@<TRIPOS>COMMENT 27877COMMENT 2,6-BIS(DIMETHYLAMINO)-4-DIMETHYLAMINOTHIOCARBAMOYLIMINO-1, 27878@<TRIPOS>MOLECULE 27879JEHCUU01 27880 22 23 1 0 0 27881SMALL 27882USER_CHARGES 27883@<TRIPOS>ATOM 27884 1 N1 2.3963 0.6104 8.0335 N.2 1 JEHC -0.6200 27885 2 C1 3.5209 0.5261 8.7625 C.2 1 JEHC 0.7200 27886 3 N2 4.7764 0.7217 8.3338 N.2 1 JEHC -0.5670 27887 4 C2 4.8194 1.0627 7.0370 C.2 1 JEHC 0.1054 27888 5 C3 3.7499 1.2028 6.1689 C.2 1 JEHC 0.2272 27889 6 C4 2.4920 0.9602 6.7231 C.2 1 JEHC 0.3925 27890 7 N3 4.1914 1.5608 4.9106 N.2 1 JEHC -0.5653 27891 8 C5 5.5014 1.6401 5.0183 C.2 1 JEHC 0.0365 27892 9 N4 5.9235 1.3476 6.2848 N.3 1 JEHC 0.0476 27893 10 N5 3.3679 0.1548 10.0839 N.3 1 JEHC -0.9000 27894 11 O1 1.3551 1.0623 5.9442 O.3 1 JEHC -0.3625 27895 12 C6 0.1543 0.8681 6.6805 C.3 1 JEHC 0.2800 27896 13 C7 7.2827 1.3420 6.7554 C.3 1 JEHC 0.2556 27897 14 H1 4.2121 -0.2861 10.4198 H 1 JEHC 0.4000 27898 15 H2 2.5010 -0.3513 10.1988 H 1 JEHC 0.4000 27899 16 H4 0.0482 1.6164 7.4737 H 1 JEHC 0.0000 27900 17 H5 0.0989 -0.1472 7.0881 H 1 JEHC 0.0000 27901 18 H6 6.1806 1.9030 4.2170 H 1 JEHC 0.1500 27902 19 H7 7.9551 1.6112 5.9368 H 1 JEHC 0.0000 27903 20 H8 7.3745 2.0716 7.5641 H 1 JEHC 0.0000 27904 21 H9 7.5224 0.3383 7.1155 H 1 JEHC 0.0000 27905 22 H3 -0.6851 0.9949 5.9899 H 1 JEHC 0.0000 27906@<TRIPOS>BOND 27907 1 1 6 2 27908 2 1 2 am 27909 3 2 10 am 27910 4 2 3 2 27911 5 3 4 1 27912 6 4 9 1 27913 7 4 5 2 27914 8 5 7 1 27915 9 5 6 1 27916 10 6 11 1 27917 11 7 8 2 27918 12 8 18 1 27919 13 8 9 am 27920 14 9 13 1 27921 15 10 15 1 27922 16 10 14 1 27923 17 11 12 1 27924 18 12 22 1 27925 19 12 17 1 27926 20 12 16 1 27927 21 13 21 1 27928 22 13 20 1 27929 23 13 19 1 27930@<TRIPOS>SUBSTRUCTURE 27931 1 JEHC 1 27932@<TRIPOS>COMMENT 27933COMMENT O-6-,9-DIMETHYLGUANINE 27934@<TRIPOS>MOLECULE 27935JEHXOJ 27936 20 20 1 0 0 27937SMALL 27938USER_CHARGES 27939@<TRIPOS>ATOM 27940 1 S2 2.4046 9.0021 11.8987 S.1 1 JEHX 1.4470 27941 2 O4 3.2114 8.2944 12.8631 O.2 1 JEHX -0.6500 27942 3 O5 1.0744 8.5617 11.5273 O.2 1 JEHX -0.6500 27943 4 N1 3.3008 8.8760 10.4071 N.3 1 JEHX -0.3930 27944 5 N2 2.7926 7.8614 9.5690 N.3 1 JEHX -0.5150 27945 6 C7 2.4311 10.7350 12.1928 C.2 1 JEHX -0.0090 27946 7 C8 3.4349 11.2817 12.9982 C.2 1 JEHX -0.1500 27947 8 C9 3.4486 12.6560 13.2351 C.2 1 JEHX -0.1500 27948 9 C10 2.4611 13.4711 12.6802 C.2 1 JEHX -0.1500 27949 10 C11 1.4503 12.9168 11.8936 C.2 1 JEHX -0.1500 27950 11 C12 1.4276 11.5437 11.6505 C.2 1 JEHX -0.1500 27951 12 H1 4.2957 8.7446 10.6608 H 1 JEHX 0.4200 27952 13 H2 3.0352 6.9194 9.9221 H 1 JEHX 0.4500 27953 14 H3 1.7496 7.9113 9.5887 H 1 JEHX 0.4500 27954 15 H4 3.1064 7.9751 8.5938 H 1 JEHX 0.4500 27955 16 H10 4.1993 10.6589 13.4587 H 1 JEHX 0.1500 27956 17 H11 4.2203 13.0965 13.8642 H 1 JEHX 0.1500 27957 18 H12 2.4701 14.5423 12.8754 H 1 JEHX 0.1500 27958 19 H13 0.6739 13.5600 11.4828 H 1 JEHX 0.1500 27959 20 H14 0.6200 11.1262 11.0533 H 1 JEHX 0.1500 27960@<TRIPOS>BOND 27961 1 1 2 2 27962 2 1 3 2 27963 3 1 4 1 27964 4 1 6 1 27965 5 4 5 1 27966 6 4 12 1 27967 7 5 13 1 27968 8 5 14 1 27969 9 5 15 1 27970 10 6 7 2 27971 11 6 11 1 27972 12 7 8 1 27973 13 7 16 1 27974 14 8 9 2 27975 15 8 17 1 27976 16 9 10 1 27977 17 9 18 1 27978 18 10 11 2 27979 19 10 19 1 27980 20 11 20 1 27981@<TRIPOS>SUBSTRUCTURE 27982 1 JEHX 1 27983@<TRIPOS>COMMENT 27984COMMENT BENZENESULFONYLHYDRAZINIUM PHENYLSULFONATE 27985@<TRIPOS>MOLECULE 27986JELKUG 27987 22 22 1 0 0 27988SMALL 27989USER_CHARGES 27990@<TRIPOS>ATOM 27991 1 CL1 -0.6270 2.6130 5.6867 CL 1 UNCH -0.3160 27992 2 CL2 -2.0911 -0.1650 5.4027 CL 1 UNCH -0.3160 27993 3 P1 -0.7564 0.8080 6.5458 P 1 UNCH 1.3320 27994 4 O1 0.5668 0.0971 6.5631 O.3 1 UNCH -0.7000 27995 5 O2 -2.8545 1.6092 7.9869 O.3 1 UNCH -0.6800 27996 6 C1 -1.5558 1.0078 8.1808 C.3 1 UNCH 0.2800 27997 7 C2 -1.7466 -0.3549 8.8722 C.3 1 UNCH 0.0000 27998 8 C3 -2.3190 -0.2300 10.2831 C.3 1 UNCH 0.0000 27999 9 C4 -1.4771 0.7000 11.1483 C.3 1 UNCH 0.0000 28000 10 C5 -1.3066 2.0659 10.4945 C.3 1 UNCH 0.0000 28001 11 C6 -0.7368 1.9480 9.0814 C.3 1 UNCH 0.0000 28002 12 H1 -3.4172 0.9857 7.4900 H 1 UNCH 0.4000 28003 13 H2 -0.7841 -0.8792 8.9163 H 1 UNCH 0.0000 28004 14 H3 -2.4224 -0.9852 8.2828 H 1 UNCH 0.0000 28005 15 H4 -3.3482 0.1458 10.2334 H 1 UNCH 0.0000 28006 16 H5 -2.3663 -1.2213 10.7481 H 1 UNCH 0.0000 28007 17 H6 -0.4911 0.2498 11.3168 H 1 UNCH 0.0000 28008 18 H7 -1.9471 0.8168 12.1313 H 1 UNCH 0.0000 28009 19 H8 -0.6416 2.6856 11.1067 H 1 UNCH 0.0000 28010 20 H9 -2.2752 2.5795 10.4610 H 1 UNCH 0.0000 28011 21 H10 -0.7039 2.9523 8.6437 H 1 UNCH 0.0000 28012 22 H11 0.2989 1.5907 9.1353 H 1 UNCH 0.0000 28013@<TRIPOS>BOND 28014 1 1 3 1 28015 2 2 3 1 28016 3 3 4 1 28017 4 3 6 1 28018 5 5 6 1 28019 6 5 12 1 28020 7 6 7 1 28021 8 6 11 1 28022 9 7 8 1 28023 10 7 13 1 28024 11 7 14 1 28025 12 8 9 1 28026 13 8 15 1 28027 14 8 16 1 28028 15 9 10 1 28029 16 9 17 1 28030 17 9 18 1 28031 18 10 11 1 28032 19 10 19 1 28033 20 10 20 1 28034 21 11 21 1 28035 22 11 22 1 28036@<TRIPOS>SUBSTRUCTURE 28037 1 UNCH 1 28038@<TRIPOS>COMMENT 28039COMMENT ALPHA-HYDROXYCYCLOHEXYLPHOSPHONIC ACID DICHLOROANHYDRIDE (A 28040@<TRIPOS>MOLECULE 28041JELREX 28042 24 26 1 0 0 28043SMALL 28044USER_CHARGES 28045@<TRIPOS>ATOM 28046 1 O1 2.0878 1.8267 14.5933 O.3 1 JELR -0.6330 28047 2 N1 3.1560 1.3639 14.0898 N.2 1 JELR 0.6570 28048 3 C1 3.3060 0.8330 12.9077 C.2 1 JELR -0.0822 28049 4 C2 4.7442 0.4795 12.7176 C.2 1 JELR 0.4838 28050 5 O2 5.2248 -0.0702 11.7577 O.2 1 JELR -0.5700 28051 6 C3 6.7351 0.8111 14.3346 C.2 1 JELR -0.1500 28052 7 C4 7.0418 1.2987 15.6089 C.2 1 JELR -0.1500 28053 8 C5 6.0367 1.8382 16.4418 C.2 1 JELR -0.1500 28054 9 C6 4.7050 1.9006 16.0179 C.2 1 JELR -0.1500 28055 10 C7 4.4277 1.4123 14.7567 C.2 1 JELR -0.0280 28056 11 C8 5.4167 0.8868 13.9419 C.2 1 JELR 0.0862 28057 12 N2 2.4977 1.1058 10.7166 N.2 1 JELR -0.6200 28058 13 C9 2.2670 0.6385 11.9526 C.2 1 JELR 0.7062 28059 14 N3 1.1738 -0.0197 12.3658 N.2 1 JELR -0.6200 28060 15 C10 0.2219 -0.1996 11.4325 C.2 1 JELR 0.1600 28061 16 C11 0.3409 0.2365 10.1323 C.2 1 JELR -0.1500 28062 17 C12 1.5140 0.8879 9.8251 C.2 1 JELR 0.1600 28063 18 H1 7.4958 0.3926 13.6844 H 1 JELR 0.1500 28064 19 H2 8.0694 1.2627 15.9667 H 1 JELR 0.1500 28065 20 H3 6.3045 2.2109 17.4293 H 1 JELR 0.1500 28066 21 H4 3.9259 2.3139 16.6511 H 1 JELR 0.1500 28067 22 H5 -0.6677 -0.7231 11.7712 H 1 JELR 0.1500 28068 23 H6 -0.4370 0.0764 9.3988 H 1 JELR 0.1500 28069 24 H7 1.7026 1.2646 8.8238 H 1 JELR 0.1500 28070@<TRIPOS>BOND 28071 1 1 2 1 28072 2 2 10 1 28073 3 2 3 2 28074 4 3 13 1 28075 5 3 4 1 28076 6 4 11 1 28077 7 4 5 2 28078 8 6 18 1 28079 9 6 11 1 28080 10 6 7 2 28081 11 7 19 1 28082 12 7 8 1 28083 13 8 20 1 28084 14 8 9 2 28085 15 9 21 1 28086 16 9 10 1 28087 17 10 11 2 28088 18 12 17 1 28089 19 12 13 2 28090 20 13 14 am 28091 21 14 15 2 28092 22 15 22 1 28093 23 15 16 1 28094 24 16 23 1 28095 25 16 17 2 28096 26 17 24 1 28097@<TRIPOS>SUBSTRUCTURE 28098 1 JELR 1 28099@<TRIPOS>COMMENT 28100COMMENT 2-(PYRIMIDIN-2-YL)ISATOGEN 28101@<TRIPOS>MOLECULE 28102JELRIB 28103 22 23 1 0 0 28104SMALL 28105USER_CHARGES 28106@<TRIPOS>ATOM 28107 1 N1 3.0598 6.0885 11.9040 N.2 1 JELR 0.6570 28108 2 O1 3.7802 5.0927 12.2131 O.3 1 JELR -0.6330 28109 3 C1 1.7645 6.1755 12.0209 C.2 1 JELR 0.0040 28110 4 C2 1.3274 7.5059 11.5239 C.2 1 JELR 0.4838 28111 5 O2 0.1831 7.8835 11.4811 O.2 1 JELR -0.5700 28112 6 C3 2.7462 9.4490 10.5742 C.2 1 JELR -0.1500 28113 7 C4 4.0692 9.7949 10.2817 C.2 1 JELR -0.1500 28114 8 C5 5.1285 8.8928 10.5267 C.2 1 JELR -0.1500 28115 9 C6 4.8876 7.6260 11.0691 C.2 1 JELR -0.1500 28116 10 C7 3.5743 7.3085 11.3492 C.2 1 JELR -0.0280 28117 11 C8 2.5379 8.1967 11.1080 C.2 1 JELR 0.0862 28118 12 C9 1.0010 5.0635 12.5751 C.2 1 JELR 0.7200 28119 13 O3 0.7656 4.9852 13.7636 O.2 1 JELR -0.5700 28120 14 O4 0.6300 4.2543 11.5695 O.3 1 JELR -0.4300 28121 15 C10 -0.1345 3.1290 12.0015 C.3 1 JELR 0.2800 28122 16 H1 1.9238 10.1323 10.3905 H 1 JELR 0.1500 28123 17 H2 4.2895 10.7740 9.8588 H 1 JELR 0.1500 28124 18 H3 6.1488 9.1908 10.2890 H 1 JELR 0.1500 28125 19 H4 5.6969 6.9276 11.2605 H 1 JELR 0.1500 28126 20 H5 -1.0696 3.4569 12.4666 H 1 JELR 0.0000 28127 21 H6 0.4471 2.5124 12.6943 H 1 JELR 0.0000 28128 22 H7 -0.3777 2.5262 11.1222 H 1 JELR 0.0000 28129@<TRIPOS>BOND 28130 1 1 10 1 28131 2 1 3 2 28132 3 1 2 1 28133 4 3 12 1 28134 5 3 4 1 28135 6 4 11 1 28136 7 4 5 2 28137 8 6 16 1 28138 9 6 11 1 28139 10 6 7 2 28140 11 7 17 1 28141 12 7 8 1 28142 13 8 18 1 28143 14 8 9 2 28144 15 9 19 1 28145 16 9 10 1 28146 17 10 11 2 28147 18 12 14 1 28148 19 12 13 2 28149 20 14 15 1 28150 21 15 22 1 28151 22 15 21 1 28152 23 15 20 1 28153@<TRIPOS>SUBSTRUCTURE 28154 1 JELR 1 28155@<TRIPOS>COMMENT 28156COMMENT 2-METHOXYCARBONYLISATOGEN 28157@<TRIPOS>MOLECULE 28158JEMHIS 28159 15 14 1 0 0 28160SMALL 28161USER_CHARGES 28162@<TRIPOS>ATOM 28163 1 P1 -2.0047 0.4667 5.9190 P 1 UNCH 1.1712 28164 2 O1 -0.5192 -0.0906 5.5751 O.3 1 UNCH -0.7712 28165 3 O2 -2.4731 -0.4177 7.0484 O.2 1 UNCH -0.9500 28166 4 O3 -2.7155 0.5139 4.5967 O.3 1 UNCH -0.9500 28167 5 F1 -2.7904 2.7760 6.6928 F 1 UNCH -0.3400 28168 6 C1 -1.6314 2.0766 6.5916 C.3 1 UNCH 0.6800 28169 7 F2 -0.8244 2.7381 5.7249 F 1 UNCH -0.3400 28170 8 N1 -0.7010 3.3804 8.4618 N.3 1 UNCH -0.8530 28171 9 C2 -0.9774 1.9861 7.9454 C.3 1 UNCH 0.5030 28172 10 H1 -0.6692 -0.9402 5.1138 H 1 UNCH 0.5000 28173 11 H2 -0.2594 3.3628 9.3854 H 1 UNCH 0.4500 28174 12 H3 -1.5899 3.8984 8.5131 H 1 UNCH 0.4500 28175 13 H4 -0.0961 3.8766 7.7926 H 1 UNCH 0.4500 28176 14 H5 -0.0100 1.4790 7.9070 H 1 UNCH 0.0000 28177 15 H6 -1.6224 1.5154 8.6915 H 1 UNCH 0.0000 28178@<TRIPOS>BOND 28179 1 1 2 1 28180 2 1 3 2 28181 3 1 4 1 28182 4 1 6 1 28183 5 2 10 1 28184 6 5 6 1 28185 7 6 7 1 28186 8 6 9 1 28187 9 8 9 1 28188 10 8 11 1 28189 11 8 12 1 28190 12 8 13 1 28191 13 9 14 1 28192 14 9 15 1 28193@<TRIPOS>SUBSTRUCTURE 28194 1 UNCH 1 28195@<TRIPOS>COMMENT 28196COMMENT 2-AMINO-1,1-DIFLUOROPHOSPHONIC ACID 28197@<TRIPOS>MOLECULE 28198JEMWUT 28199 24 24 1 0 0 28200SMALL 28201USER_CHARGES 28202@<TRIPOS>ATOM 28203 1 O1 1.6286 0.8663 -4.4815 O.3 1 JEMW -0.5600 28204 2 C1 1.9416 2.1108 -3.8685 C.3 1 JEMW 0.2800 28205 3 C2 1.0806 2.4151 -2.6485 C.3 1 JEMW 0.2800 28206 4 O2 -0.2901 2.0921 -2.9042 O.3 1 JEMW -0.3567 28207 5 C3 -0.6523 0.7622 -2.7092 C.2 1 JEMW -0.0615 28208 6 C4 0.1836 -0.2872 -2.9338 C.2 1 JEMW -0.2764 28209 7 C5 1.5191 -0.2191 -3.5765 C.3 1 JEMW 1.0982 28210 8 C6 -2.1226 0.6350 -2.2831 C.3 1 JEMW 0.8182 28211 9 C7 -2.3522 0.9594 -0.7945 C.3 1 JEMW 1.0200 28212 10 C8 -0.0931 -1.7037 -2.5856 C.3 1 JEMW 1.1582 28213 11 F1 -2.6000 -0.6077 -2.5855 F 1 JEMW -0.3400 28214 12 F2 -2.8811 1.4792 -3.0519 F 1 JEMW -0.3400 28215 13 F3 -3.6530 0.8259 -0.4381 F 1 JEMW -0.3400 28216 14 F4 -1.6310 0.1470 0.0189 F 1 JEMW -0.3400 28217 15 F5 -1.9872 2.2306 -0.4866 F 1 JEMW -0.3400 28218 16 F6 -0.9382 -1.8037 -1.5275 F 1 JEMW -0.3400 28219 17 F7 1.0199 -2.3810 -2.2094 F 1 JEMW -0.3400 28220 18 F8 -0.6555 -2.3811 -3.6115 F 1 JEMW -0.3400 28221 19 F9 1.7884 -1.3230 -4.3159 F 1 JEMW -0.3400 28222 20 F10 2.5123 -0.1162 -2.6577 F 1 JEMW -0.3400 28223 21 H1 3.0063 2.1428 -3.6127 H 1 JEMW 0.0000 28224 22 H2 1.7687 2.8767 -4.6321 H 1 JEMW 0.0000 28225 23 H3 1.4331 1.8948 -1.7491 H 1 JEMW 0.0000 28226 24 H4 1.1365 3.4859 -2.4239 H 1 JEMW 0.0000 28227@<TRIPOS>BOND 28228 1 1 7 1 28229 2 1 2 1 28230 3 2 22 1 28231 4 2 21 1 28232 5 2 3 1 28233 6 3 24 1 28234 7 3 23 1 28235 8 3 4 1 28236 9 4 5 1 28237 10 5 8 1 28238 11 5 6 2 28239 12 6 10 1 28240 13 6 7 1 28241 14 7 20 1 28242 15 7 19 1 28243 16 8 12 1 28244 17 8 11 1 28245 18 8 9 1 28246 19 9 15 1 28247 20 9 14 1 28248 21 9 13 1 28249 22 10 18 1 28250 23 10 17 1 28251 24 10 16 1 28252@<TRIPOS>SUBSTRUCTURE 28253 1 JEMW 1 28254@<TRIPOS>COMMENT 28255COMMENT 6-TRIFLUOROMETHYL-5-PERFLUOROETHYL-7,7-DIFLUORO-2,3-DIHYDRO 28256@<TRIPOS>MOLECULE 28257JESFES 28258 25 24 1 0 0 28259SMALL 28260USER_CHARGES 28261@<TRIPOS>ATOM 28262 1 SI1 0.0000 2.3253 6.2968 SI 1 UNCH 1.3880 28263 2 N1 1.1521 3.0367 5.3653 N.3 1 UNCH -0.9770 28264 3 H1 0.7330 3.8813 4.9911 H 1 UNCH 0.3600 28265 4 C1 1.9693 2.4160 4.3427 C.3 1 UNCH 0.2700 28266 5 H2 2.5429 1.5707 4.7390 H 1 UNCH 0.0000 28267 6 H3 2.6911 3.1435 3.9568 H 1 UNCH 0.0000 28268 7 H4 1.3663 2.0653 3.4979 H 1 UNCH 0.0000 28269 8 N1K 0.7114 1.1733 7.2284 N.3 1 UNCH -0.9770 28270 9 N1E -1.1518 1.6139 5.3651 N.3 1 UNCH -0.9770 28271 10 N1N -0.7115 3.4772 7.2283 N.3 1 UNCH -0.9770 28272 11 H1K 1.5559 1.5924 7.6027 H 1 UNCH 0.3600 28273 12 C1K 0.0905 0.3561 8.2510 C.3 1 UNCH 0.2700 28274 13 H1E -0.7327 0.7693 4.9908 H 1 UNCH 0.3600 28275 14 C1E -1.9689 2.2347 4.3423 C.3 1 UNCH 0.2700 28276 15 H1N -1.5561 3.0581 7.6025 H 1 UNCH 0.3600 28277 16 C1N -0.0908 4.2943 8.2511 C.3 1 UNCH 0.2700 28278 17 H2K -0.7547 -0.2175 7.8545 H 1 UNCH 0.0000 28279 18 H3K 0.8179 -0.3657 8.6370 H 1 UNCH 0.0000 28280 19 H4K -0.2603 0.9591 9.0957 H 1 UNCH 0.0000 28281 20 H2E -2.5426 3.0800 4.7386 H 1 UNCH 0.0000 28282 21 H3E -2.6906 1.5072 3.9562 H 1 UNCH 0.0000 28283 22 H4E -1.3657 2.5855 3.4977 H 1 UNCH 0.0000 28284 23 H2N 0.7545 4.8679 7.8549 H 1 UNCH 0.0000 28285 24 H3N -0.8183 5.0160 8.6371 H 1 UNCH 0.0000 28286 25 H4N 0.2599 3.6912 9.0958 H 1 UNCH 0.0000 28287@<TRIPOS>BOND 28288 1 1 2 1 28289 2 1 8 1 28290 3 1 9 1 28291 4 1 10 1 28292 5 2 3 1 28293 6 2 4 1 28294 7 4 5 1 28295 8 4 6 1 28296 9 4 7 1 28297 10 8 11 1 28298 11 8 12 1 28299 12 9 13 1 28300 13 9 14 1 28301 14 10 15 1 28302 15 10 16 1 28303 16 12 17 1 28304 17 12 18 1 28305 18 12 19 1 28306 19 14 20 1 28307 20 14 21 1 28308 21 14 22 1 28309 22 16 23 1 28310 23 16 24 1 28311 24 16 25 1 28312@<TRIPOS>SUBSTRUCTURE 28313 1 UNCH 1 28314@<TRIPOS>COMMENT 28315COMMENT TETRAKIS(METHYLAMINO)SILANE 28316@<TRIPOS>MOLECULE 28317JETJUN 28318 18 17 1 0 0 28319SMALL 28320USER_CHARGES 28321@<TRIPOS>ATOM 28322 1 P1 6.9504 4.2128 3.8606 P 1 JETJ 1.2424 28323 2 P2 6.9550 3.9861 6.9058 P 1 JETJ 1.1712 28324 3 C1 7.9778 3.9168 5.3394 C.3 1 JETJ 0.2800 28325 4 C2 9.1992 4.8205 5.3975 C.3 1 JETJ 0.0000 28326 5 O1 8.4760 2.5399 5.3204 O.3 1 JETJ -0.6800 28327 6 O2 5.5641 3.4164 4.0605 O.3 1 JETJ -0.7712 28328 7 O3 6.7645 5.6293 3.4051 O.2 1 JETJ -0.7000 28329 8 O4 7.6002 3.3251 2.6771 O.3 1 JETJ -0.7712 28330 9 O5 5.5184 3.7010 6.5400 O.3 1 JETJ -0.9500 28331 10 O6 7.0430 5.5246 7.3682 O.3 1 JETJ -0.7712 28332 11 O7 7.6721 3.1623 7.9438 O.2 1 JETJ -0.9500 28333 12 H1 9.8055 4.6027 6.2827 H 1 JETJ 0.0000 28334 13 H2 9.8340 4.6666 4.5187 H 1 JETJ 0.0000 28335 14 H3 8.9074 5.8740 5.4274 H 1 JETJ 0.0000 28336 15 H4 7.0857 3.4599 1.8635 H 1 JETJ 0.5000 28337 16 H5 5.3053 3.4100 5.0377 H 1 JETJ 0.5000 28338 17 H6 6.5485 5.5967 8.2039 H 1 JETJ 0.5000 28339 18 H9 8.4147 2.2641 6.2669 H 1 JETJ 0.4000 28340@<TRIPOS>BOND 28341 1 1 8 1 28342 2 1 7 2 28343 3 1 6 1 28344 4 1 3 1 28345 5 2 11 2 28346 6 2 10 1 28347 7 2 9 1 28348 8 2 3 1 28349 9 3 5 1 28350 10 3 4 1 28351 11 4 14 1 28352 12 4 13 1 28353 13 4 12 1 28354 14 5 18 1 28355 15 6 16 1 28356 16 8 15 1 28357 17 10 17 1 28358@<TRIPOS>SUBSTRUCTURE 28359 1 JETJ 1 28360@<TRIPOS>COMMENT 28361COMMENT SODIUM TRIHYDROGEN-1-HYDROXY-1,1-DIPHOSPHONATOETHANE MONOHY 28362@<TRIPOS>MOLECULE 28363JEVXIR 28364 26 26 1 0 0 28365SMALL 28366USER_CHARGES 28367@<TRIPOS>ATOM 28368 1 O1 1.0876 0.4374 6.0087 O.3 1 JEVX -0.3790 28369 2 O2 -2.4231 3.1210 3.9625 O.2 1 JEVX -0.5700 28370 3 O3 0.0501 -0.5982 2.3420 O.2 1 JEVX -0.5700 28371 4 N1 0.8121 0.6136 4.6581 N.3 1 JEVX -0.5210 28372 5 C1 -1.0718 1.2991 3.2403 C.2 1 JEVX 0.0288 28373 6 C2 -2.1890 2.2737 3.1018 C.2 1 JEVX 0.4946 28374 7 C3 -3.0772 2.1602 1.8819 C.3 1 JEVX 0.0610 28375 8 C4 -2.3633 1.5869 0.6476 C.3 1 JEVX 0.0000 28376 9 C5 -1.7355 0.2278 0.9942 C.3 1 JEVX 0.0610 28377 10 C6 -0.8265 0.2573 2.2039 C.2 1 JEVX 0.4946 28378 11 C7 -0.2847 1.3796 4.3272 C.2 1 JEVX -0.0500 28379 12 C8 -3.4050 1.3768 -0.4689 C.3 1 JEVX 0.0000 28380 13 C9 -1.2968 2.5679 0.1216 C.3 1 JEVX 0.0000 28381 14 H1 -3.4648 3.1610 1.6539 H 1 JEVX 0.0000 28382 15 H2 -1.1488 -0.1375 0.1421 H 1 JEVX 0.0000 28383 16 H3 -0.4793 2.1321 5.0908 H 1 JEVX 0.1500 28384 17 H4 -2.9410 0.9595 -1.3698 H 1 JEVX 0.0000 28385 18 H5 -0.8091 2.1718 -0.7765 H 1 JEVX 0.0000 28386 19 H6 -1.7475 3.5308 -0.1450 H 1 JEVX 0.0000 28387 20 H7 1.9699 0.8427 6.1086 H 1 JEVX 0.4000 28388 21 H8 -3.9304 1.5310 2.1649 H 1 JEVX 0.0000 28389 22 H9 -2.5155 -0.5153 1.2030 H 1 JEVX 0.0000 28390 23 H10 -3.8835 2.3228 -0.7470 H 1 JEVX 0.0000 28391 24 H11 -4.1946 0.6862 -0.1518 H 1 JEVX 0.0000 28392 25 H12 -0.5119 2.7672 0.8577 H 1 JEVX 0.0000 28393 26 H13 0.8904 -0.2456 4.0910 H 1 JEVX 0.4000 28394@<TRIPOS>BOND 28395 1 1 20 1 28396 2 1 4 1 28397 3 2 6 2 28398 4 3 10 2 28399 5 4 26 1 28400 6 4 11 1 28401 7 5 11 2 28402 8 5 10 1 28403 9 5 6 1 28404 10 6 7 1 28405 11 7 21 1 28406 12 7 14 1 28407 13 7 8 1 28408 14 8 13 1 28409 15 8 12 1 28410 16 8 9 1 28411 17 9 22 1 28412 18 9 15 1 28413 19 9 10 1 28414 20 11 16 1 28415 21 12 24 1 28416 22 12 23 1 28417 23 12 17 1 28418 24 13 25 1 28419 25 13 19 1 28420 26 13 18 1 28421@<TRIPOS>SUBSTRUCTURE 28422 1 JEVX 1 28423@<TRIPOS>COMMENT 28424COMMENT 5,5-DIMETHYL-2-(N-HYDROXY)AMINOMETHYLENE-M-BENZOQUINONE 2-( 28425@<TRIPOS>MOLECULE 28426JEWFAS 28427 38 39 1 0 0 28428SMALL 28429USER_CHARGES 28430@<TRIPOS>ATOM 28431 1 P1 -2.0483 0.9538 7.2302 P 1 UNCH 1.5070 28432 2 CL1 -0.5645 -2.9566 9.8238 CL 1 UNCH -0.2900 28433 3 CL2 -2.0215 -1.3879 2.9716 CL 1 UNCH -0.2900 28434 4 O1 -0.4526 1.0791 7.4239 O.3 1 UNCH -0.5512 28435 5 O2 -2.5399 1.8961 6.1770 O.2 1 UNCH -0.7000 28436 6 N1 -2.6357 1.2912 8.7171 N.3 1 UNCH -0.8979 28437 7 N2 -2.3582 -0.6382 6.9813 N.3 1 UNCH -0.8079 28438 8 N3 -3.8230 4.3049 12.2011 N.2 1 UNCH -0.6200 28439 9 C1 -2.1463 2.5468 9.2858 C.3 1 UNCH 0.4135 28440 10 C2 -0.6065 2.5502 9.3336 C.3 1 UNCH 0.0000 28441 11 C3 -0.0027 2.3168 7.9524 C.3 1 UNCH 0.2800 28442 12 C4 -1.5110 -1.6623 7.6184 C.3 1 UNCH 0.2700 28443 13 C5 -1.4741 -1.5786 9.1478 C.3 1 UNCH 0.2900 28444 14 C6 -2.6773 -1.0193 5.5909 C.3 1 UNCH 0.2700 28445 15 C7 -1.5156 -0.8731 4.6011 C.3 1 UNCH 0.2900 28446 16 C8 -3.2999 4.0063 10.9904 C.2 1 UNCH 0.1600 28447 17 C9 -2.7230 2.7809 10.6636 C.2 1 UNCH -0.1435 28448 18 C10 -2.6868 1.8084 11.6704 C.2 1 UNCH -0.1500 28449 19 C11 -3.2194 2.0869 12.9259 C.2 1 UNCH -0.1500 28450 20 C12 -3.7718 3.3375 13.1407 C.2 1 UNCH 0.1600 28451 21 H1 -3.6499 1.3261 8.6889 H 1 UNCH 0.3600 28452 22 H2 -2.4741 3.3625 8.6276 H 1 UNCH 0.0000 28453 23 H3 -0.2416 3.5041 9.7333 H 1 UNCH 0.0000 28454 24 H4 -0.2523 1.7616 10.0107 H 1 UNCH 0.0000 28455 25 H5 1.0886 2.2775 8.0227 H 1 UNCH 0.0000 28456 26 H6 -0.2642 3.1251 7.2610 H 1 UNCH 0.0000 28457 27 H7 -0.4882 -1.5982 7.2282 H 1 UNCH 0.0000 28458 28 H8 -1.8915 -2.6578 7.3549 H 1 UNCH 0.0000 28459 29 H9 -2.4818 -1.6125 9.5725 H 1 UNCH 0.0000 28460 30 H10 -0.9680 -0.6757 9.4946 H 1 UNCH 0.0000 28461 31 H11 -3.0598 -2.0482 5.5711 H 1 UNCH 0.0000 28462 32 H12 -3.5189 -0.4011 5.2530 H 1 UNCH 0.0000 28463 33 H13 -1.1742 0.1628 4.5259 H 1 UNCH 0.0000 28464 34 H14 -0.6654 -1.4996 4.8842 H 1 UNCH 0.0000 28465 35 H15 -3.3622 4.8154 10.2666 H 1 UNCH 0.1500 28466 36 H16 -2.2465 0.8326 11.4812 H 1 UNCH 0.1500 28467 37 H17 -3.2032 1.3462 13.7175 H 1 UNCH 0.1500 28468 38 H18 -4.2000 3.6030 14.1031 H 1 UNCH 0.1500 28469@<TRIPOS>BOND 28470 1 1 4 1 28471 2 1 5 2 28472 3 1 6 1 28473 4 1 7 1 28474 5 2 13 1 28475 6 3 15 1 28476 7 4 11 1 28477 8 6 9 1 28478 9 6 21 1 28479 10 7 12 1 28480 11 7 14 1 28481 12 8 16 2 28482 13 8 20 1 28483 14 9 10 1 28484 15 9 17 1 28485 16 9 22 1 28486 17 10 11 1 28487 18 10 23 1 28488 19 10 24 1 28489 20 11 25 1 28490 21 11 26 1 28491 22 12 13 1 28492 23 12 27 1 28493 24 12 28 1 28494 25 13 29 1 28495 26 13 30 1 28496 27 14 15 1 28497 28 14 31 1 28498 29 14 32 1 28499 30 15 33 1 28500 31 15 34 1 28501 32 16 17 1 28502 33 16 35 1 28503 34 17 18 2 28504 35 18 19 1 28505 36 18 36 1 28506 37 19 20 2 28507 38 19 37 1 28508 39 20 38 1 28509@<TRIPOS>SUBSTRUCTURE 28510 1 UNCH 1 28511@<TRIPOS>COMMENT 28512COMMENT 4-(3'-PYRIDYL)CYCLOPHOSPHAMIDE 28513@<TRIPOS>MOLECULE 28514JEWPIK 28515 19 21 1 0 0 28516SMALL 28517USER_CHARGES 28518@<TRIPOS>ATOM 28519 1 N1 3.8473 8.9061 0.2478 N.3 1 JEWP -0.1000 28520 2 C1 4.9599 8.3287 0.8782 C.2 1 JEWP 0.6156 28521 3 C2 4.6711 8.3431 2.3492 C.2 1 JEWP 0.1544 28522 4 C3 3.4203 8.8043 2.4788 C.2 1 JEWP -0.0382 28523 5 N2 2.9062 9.1868 1.2512 N.3 1 JEWP -0.2200 28524 6 C4 1.6478 8.8065 0.8158 C.2 1 JEWP -0.0382 28525 7 C5 1.6969 8.3468 -0.4412 C.2 1 JEWP 0.1544 28526 8 C6 3.1465 8.3309 -0.8231 C.2 1 JEWP 0.6156 28527 9 O1 5.9999 7.9369 0.3773 O.2 1 JEWP -0.5700 28528 10 O2 3.5796 7.9398 -1.8934 O.2 1 JEWP -0.5700 28529 11 CL1 5.7097 7.7094 3.5162 CL 1 JEWP -0.1400 28530 12 CL2 0.4653 7.7158 -1.4042 CL 1 JEWP -0.1400 28531 13 C7 2.5416 8.8591 3.6869 C.3 1 JEWP 0.3682 28532 14 C8 0.4982 8.8616 1.7698 C.3 1 JEWP 0.3682 28533 15 S1 0.9477 8.0179 3.3371 S.3 1 JEWP -0.4600 28534 16 H1 2.9994 8.3669 4.5497 H 1 JEWP 0.0000 28535 17 H2 2.3372 9.8984 3.9641 H 1 JEWP 0.0000 28536 18 H3 0.2360 9.9010 1.9927 H 1 JEWP 0.0000 28537 19 H4 -0.3926 8.3711 1.3672 H 1 JEWP 0.0000 28538@<TRIPOS>BOND 28539 1 1 8 am 28540 2 1 5 1 28541 3 1 2 am 28542 4 2 9 2 28543 5 2 3 1 28544 6 3 11 1 28545 7 3 4 2 28546 8 4 13 1 28547 9 4 5 1 28548 10 5 6 1 28549 11 6 14 1 28550 12 6 7 2 28551 13 7 12 1 28552 14 7 8 1 28553 15 8 10 2 28554 16 13 17 1 28555 17 13 16 1 28556 18 13 15 1 28557 19 14 19 1 28558 20 14 18 1 28559 21 14 15 1 28560@<TRIPOS>SUBSTRUCTURE 28561 1 JEWP 1 28562@<TRIPOS>COMMENT 28563COMMENT SYN-3,7-DICHLORO-4,6-(2-THIA-1,3-TRIMETHYLENE)-1,5-DIAZABIC 28564@<TRIPOS>MOLECULE 28565JEXREJ 28566 34 34 1 0 0 28567SMALL 28568USER_CHARGES 28569@<TRIPOS>ATOM 28570 1 S1 13.7021 1.0491 2.9003 S.1 1 UNCH 1.3328 28571 2 S2 13.2007 3.6859 1.7897 S.1 1 UNCH 1.3328 28572 3 O1 15.0950 1.4295 2.7799 O.2 1 UNCH -0.6500 28573 4 O2 13.2917 0.2715 4.0545 O.2 1 UNCH -0.6500 28574 5 O3 13.6230 3.1487 0.5124 O.2 1 UNCH -0.6500 28575 6 O4 12.1725 4.7108 1.8247 O.2 1 UNCH -0.6500 28576 7 N1 7.2199 1.5233 3.8272 N.3 1 UNCH -0.8382 28577 8 N2 12.7485 2.4237 2.7930 N.3 1 UNCH -0.4750 28578 9 C1 8.5731 1.7738 3.5726 C.2 1 UNCH 0.1000 28579 10 C2 9.5281 1.8671 4.6000 C.2 1 UNCH -0.1500 28580 11 C3 10.8868 2.1035 4.3427 C.2 1 UNCH -0.1500 28581 12 C4 11.3424 2.2538 3.0363 C.2 1 UNCH 0.1990 28582 13 C5 10.4273 2.1281 1.9923 C.2 1 UNCH -0.1500 28583 14 C6 9.0704 1.8973 2.2630 C.2 1 UNCH -0.1500 28584 15 C7 6.2389 1.8974 2.8075 C.3 1 UNCH 0.3691 28585 16 C8 6.7331 1.5578 5.2056 C.3 1 UNCH 0.3691 28586 17 C9 13.2716 0.1094 1.4454 C.3 1 UNCH 0.1052 28587 18 C10 14.6107 4.3903 2.6229 C.3 1 UNCH 0.1052 28588 19 H1 9.2431 1.7563 5.6420 H 1 UNCH 0.1500 28589 20 H2 11.5785 2.1574 5.1804 H 1 UNCH 0.1500 28590 21 H3 10.7407 2.2129 0.9545 H 1 UNCH 0.1500 28591 22 H4 8.4094 1.8056 1.4060 H 1 UNCH 0.1500 28592 23 H5 6.3205 2.9599 2.5524 H 1 UNCH 0.0000 28593 24 H6 6.3566 1.2911 1.9032 H 1 UNCH 0.0000 28594 25 H7 5.2149 1.7209 3.1559 H 1 UNCH 0.0000 28595 26 H8 6.8450 2.5582 5.6379 H 1 UNCH 0.0000 28596 27 H9 7.2553 0.8248 5.8300 H 1 UNCH 0.0000 28597 28 H10 5.6715 1.2901 5.2556 H 1 UNCH 0.0000 28598 29 H11 13.5156 0.6709 0.5456 H 1 UNCH 0.0000 28599 30 H12 12.2126 -0.1487 1.4787 H 1 UNCH 0.0000 28600 31 H13 13.8636 -0.8092 1.4645 H 1 UNCH 0.0000 28601 32 H14 15.4909 3.7659 2.4856 H 1 UNCH 0.0000 28602 33 H15 14.8016 5.3685 2.1738 H 1 UNCH 0.0000 28603 34 H16 14.3698 4.5198 3.6796 H 1 UNCH 0.0000 28604@<TRIPOS>BOND 28605 1 1 3 2 28606 2 1 4 2 28607 3 1 8 1 28608 4 1 17 1 28609 5 2 5 2 28610 6 2 6 2 28611 7 2 8 1 28612 8 2 18 1 28613 9 7 9 1 28614 10 7 15 1 28615 11 7 16 1 28616 12 8 12 1 28617 13 9 10 1 28618 14 9 14 2 28619 15 10 11 2 28620 16 10 19 1 28621 17 11 12 1 28622 18 11 20 1 28623 19 12 13 2 28624 20 13 14 1 28625 21 13 21 1 28626 22 14 22 1 28627 23 15 23 1 28628 24 15 24 1 28629 25 15 25 1 28630 26 16 26 1 28631 27 16 27 1 28632 28 16 28 1 28633 29 17 29 1 28634 30 17 30 1 28635 31 17 31 1 28636 32 18 32 1 28637 33 18 33 1 28638 34 18 34 1 28639@<TRIPOS>SUBSTRUCTURE 28640 1 UNCH 1 28641@<TRIPOS>COMMENT 28642COMMENT 4-(N,N-DIMETHYLAMINO)-N,N-DIMETHANESULFONANILIDE 28643@<TRIPOS>MOLECULE 28644JEYBUK 28645 23 24 1 0 0 28646SMALL 28647USER_CHARGES 28648@<TRIPOS>ATOM 28649 1 N1 5.5522 5.1676 15.9119 N.3 1 JEYB 0.0332 28650 2 C1 4.8380 4.1926 15.2696 C.2 1 JEYB -0.3016 28651 3 C2 4.0842 3.5143 16.2090 C.2 1 JEYB -0.1810 28652 4 C3 3.9078 3.8909 18.7957 C.2 1 JEYB -0.1500 28653 5 C4 4.3917 4.7017 19.8255 C.2 1 JEYB 0.0825 28654 6 O1 3.9882 4.5130 21.1170 O.3 1 JEYB -0.5325 28655 7 C5 5.2970 5.7253 19.5810 C.2 1 JEYB -0.1500 28656 8 C6 5.7587 5.9722 18.2857 C.2 1 JEYB -0.1500 28657 9 C7 5.2717 5.1554 17.2577 C.2 1 JEYB -0.1516 28658 10 C8 4.3573 4.1241 17.4779 C.2 1 JEYB 0.0000 28659 11 C9 3.1478 2.3783 15.9430 C.3 1 JEYB 0.2420 28660 12 C10 3.7107 1.0324 16.3346 C.2 1 JEYB 0.6590 28661 13 O2 4.8062 0.7636 16.7965 O.2 1 JEYB -0.5700 28662 14 O3 2.8203 0.0378 16.1133 O.3 1 JEYB -0.6500 28663 15 H1 6.1935 5.8098 15.4676 H 1 JEYB 0.2700 28664 16 H2 4.9306 4.0608 14.1996 H 1 JEYB 0.1500 28665 17 H3 3.2030 3.0919 18.9929 H 1 JEYB 0.1500 28666 18 H4 3.4030 3.7388 21.1444 H 1 JEYB 0.4500 28667 19 H5 5.6530 6.3366 20.4062 H 1 JEYB 0.1500 28668 20 H6 6.4702 6.7680 18.0927 H 1 JEYB 0.1500 28669 21 H7 2.9038 2.3440 14.8747 H 1 JEYB 0.0000 28670 22 H8 2.2186 2.5383 16.5019 H 1 JEYB 0.0000 28671 23 H9 3.3050 -0.7676 16.3934 H 1 JEYB 0.5000 28672@<TRIPOS>BOND 28673 1 1 15 1 28674 2 1 9 1 28675 3 1 2 1 28676 4 2 16 1 28677 5 2 3 2 28678 6 3 11 1 28679 7 3 10 1 28680 8 4 17 1 28681 9 4 10 1 28682 10 4 5 2 28683 11 5 7 1 28684 12 5 6 1 28685 13 6 18 1 28686 14 7 19 1 28687 15 7 8 2 28688 16 8 20 1 28689 17 8 9 1 28690 18 9 10 2 28691 19 11 22 1 28692 20 11 21 1 28693 21 11 12 1 28694 22 12 14 1 28695 23 12 13 2 28696 24 14 23 1 28697@<TRIPOS>SUBSTRUCTURE 28698 1 JEYB 1 28699@<TRIPOS>COMMENT 28700COMMENT 5-HYDROXYINDOLE-3-ACETIC ACID 28701@<TRIPOS>MOLECULE 28702JIDHIN 28703 32 33 1 0 0 28704SMALL 28705USER_CHARGES 28706@<TRIPOS>ATOM 28707 1 S1 8.1469 6.8120 -2.6986 S.1 1 UNCH 1.4470 28708 2 C1 4.9967 8.0918 0.3527 C.2 1 UNCH -0.1435 28709 3 C2 4.9668 6.7996 -0.1902 C.2 1 UNCH -0.1500 28710 4 C3 5.9289 6.3990 -1.1194 C.2 1 UNCH -0.1500 28711 5 C4 6.9200 7.3002 -1.5136 C.2 1 UNCH -0.0090 28712 6 C5 6.9516 8.5975 -0.9956 C.2 1 UNCH -0.1500 28713 7 C6 5.9876 8.9904 -0.0659 C.2 1 UNCH -0.1500 28714 8 C7 3.9417 8.5283 1.3269 C.3 1 UNCH 0.1435 28715 9 C8 10.7925 6.4237 -2.4232 C.3 1 UNCH 0.0360 28716 10 C9 10.5901 7.9058 -2.2243 C.3 1 UNCH 0.0360 28717 11 C10 11.6712 5.5709 -1.5759 C.3 1 UNCH 0.3750 28718 12 C11 11.2796 8.7051 -1.1729 C.3 1 UNCH 0.3750 28719 13 N1 9.5761 6.9397 -1.7673 N.3 1 UNCH -0.6000 28720 14 O1 7.9600 5.4046 -2.9915 O.2 1 UNCH -0.6500 28721 15 O2 8.1555 7.8035 -3.7549 O.2 1 UNCH -0.6500 28722 16 O3 11.1875 4.2341 -1.5968 O.3 1 UNCH -0.6800 28723 17 O4 10.5305 9.8859 -0.9030 O.3 1 UNCH -0.6800 28724 18 H1 4.1920 6.0966 0.1092 H 1 UNCH 0.1500 28725 19 H2 5.8937 5.3919 -1.5285 H 1 UNCH 0.1500 28726 20 H3 7.7197 9.3016 -1.3061 H 1 UNCH 0.1500 28727 21 H4 6.0154 10.0025 0.3327 H 1 UNCH 0.1500 28728 22 H5 3.5926 7.6830 1.9291 H 1 UNCH 0.0000 28729 23 H6 4.3365 9.2790 2.0196 H 1 UNCH 0.0000 28730 24 H7 3.0900 8.9558 0.7889 H 1 UNCH 0.0000 28731 25 H8 10.6538 6.0202 -3.4205 H 1 UNCH 0.1000 28732 26 H9 10.3487 8.4922 -3.1021 H 1 UNCH 0.1000 28733 27 H10 11.7116 5.8990 -0.5330 H 1 UNCH 0.0000 28734 28 H11 12.6906 5.5694 -1.9728 H 1 UNCH 0.0000 28735 29 H12 11.3808 8.1590 -0.2305 H 1 UNCH 0.0000 28736 30 H13 12.2804 8.9974 -1.5058 H 1 UNCH 0.0000 28737 31 H14 10.2344 4.2753 -1.3909 H 1 UNCH 0.4000 28738 32 H15 10.5610 10.4446 -1.6983 H 1 UNCH 0.4000 28739@<TRIPOS>BOND 28740 1 1 5 1 28741 2 1 13 1 28742 3 1 14 2 28743 4 1 15 2 28744 5 2 3 2 28745 6 2 7 1 28746 7 2 8 1 28747 8 3 4 1 28748 9 3 18 1 28749 10 4 5 2 28750 11 4 19 1 28751 12 5 6 1 28752 13 6 7 2 28753 14 6 20 1 28754 15 7 21 1 28755 16 8 22 1 28756 17 8 23 1 28757 18 8 24 1 28758 19 9 10 1 28759 20 9 11 1 28760 21 9 13 1 28761 22 9 25 1 28762 23 10 12 1 28763 24 10 13 1 28764 25 10 26 1 28765 26 11 16 1 28766 27 11 27 1 28767 28 11 28 1 28768 29 12 17 1 28769 30 12 29 1 28770 31 12 30 1 28771 32 16 31 1 28772 33 17 32 1 28773@<TRIPOS>SUBSTRUCTURE 28774 1 UNCH 1 28775@<TRIPOS>COMMENT 28776COMMENT 2,3-DI(HYDROXYMETHYL)-N-P-TOSYLAZIRIDINE 28777@<TRIPOS>MOLECULE 28778JIFYUS 28779 24 25 1 0 0 28780SMALL 28781USER_CHARGES 28782@<TRIPOS>ATOM 28783 1 S1 7.0454 1.7840 -1.1061 S.1 1 JIFY 1.6670 28784 2 O1 7.3971 3.0413 -1.7268 O.2 1 JIFY -0.6500 28785 3 N1 7.5877 1.7840 0.3951 N.3 1 JIFY -0.6624 28786 4 N2 8.9773 1.7840 2.7920 N.3 1 JIFY -0.9900 28787 5 N3 5.4965 1.7840 1.4615 N.2 1 JIFY -0.6534 28788 6 C1 6.8195 1.7840 1.4533 C.2 1 JIFY 0.6038 28789 7 C2 3.3637 1.7840 0.4228 C.2 1 JIFY -0.1500 28790 8 C3 2.5544 1.7840 -0.7193 C.2 1 JIFY -0.1500 28791 9 C4 3.1312 1.7840 -1.9873 C.2 1 JIFY -0.1500 28792 10 C5 4.5164 1.7840 -2.1139 C.2 1 JIFY -0.1500 28793 11 C6 4.7606 1.7840 0.3164 C.2 1 JIFY 0.3490 28794 12 C7 5.3068 1.7840 -0.9579 C.2 1 JIFY -0.0090 28795 13 C8 7.5215 1.7840 2.7923 C.3 1 JIFY 0.3750 28796 14 H1 2.8751 1.7840 1.3953 H 1 JIFY 0.1500 28797 15 H2 1.4690 1.7840 -0.6206 H 1 JIFY 0.1500 28798 16 H3 2.4986 1.7840 -2.8746 H 1 JIFY 0.1500 28799 17 H4 4.9686 1.7840 -3.1053 H 1 JIFY 0.1500 28800 18 H5 7.1816 0.9052 3.3529 H 1 JIFY 0.0000 28801 19 H6 5.0146 1.7840 2.3599 H 1 JIFY 0.4500 28802 20 H7 9.4281 2.6348 2.4656 H 1 JIFY 0.3600 28803 21 H8 8.5858 1.7840 0.5256 H 1 JIFY 0.4500 28804 22 O1B 7.3971 0.5267 -1.7268 O.2 1 JIFY -0.6500 28805 23 H5B 7.1816 2.6628 3.3529 H 1 JIFY 0.0000 28806 24 H7B 9.4281 0.9332 2.4656 H 1 JIFY 0.3600 28807@<TRIPOS>BOND 28808 1 1 22 2 28809 2 1 12 1 28810 3 1 3 1 28811 4 1 2 2 28812 5 3 21 1 28813 6 3 6 am 28814 7 4 24 1 28815 8 4 20 1 28816 9 4 13 1 28817 10 5 19 1 28818 11 5 11 1 28819 12 5 6 2 28820 13 6 13 1 28821 14 7 14 1 28822 15 7 11 1 28823 16 7 8 2 28824 17 8 15 1 28825 18 8 9 1 28826 19 9 16 1 28827 20 9 10 2 28828 21 10 17 1 28829 22 10 12 1 28830 23 11 12 2 28831 24 13 23 1 28832 25 13 18 1 28833@<TRIPOS>SUBSTRUCTURE 28834 1 JIFY 1 28835@<TRIPOS>COMMENT 28836COMMENT 3-AMINOMETHYL-1,2,4-BENZOTHIADIAZINE-1,1-DIOXIDE 28837@<TRIPOS>MOLECULE 28838JIGCIL 28839 15 16 1 0 0 28840SMALL 28841USER_CHARGES 28842@<TRIPOS>ATOM 28843 1 S1 4.9007 0.9603 0.1566 S.3 1 UNCH 0.1807 28844 2 O1 5.0485 -2.3937 1.8114 O.3 1 UNCH -0.0481 28845 3 N1 5.7757 -0.3387 0.8246 N.2 1 UNCH -0.5277 28846 4 N2 3.7575 -2.9357 2.0287 N.2 1 UNCH -0.4097 28847 5 N3 2.1518 0.9049 0.0547 N.3 1 UNCH -0.8840 28848 6 C1 3.2963 0.2853 0.4134 C.2 1 UNCH 0.1240 28849 7 C2 4.8578 -1.1794 1.2042 C.2 1 UNCH 0.4890 28850 8 C3 3.5164 -0.9068 1.0144 C.2 1 UNCH -0.0130 28851 9 C4 2.8615 -2.0340 1.5511 C.2 1 UNCH 0.1078 28852 10 C5 1.4099 -2.3026 1.6363 C.3 1 UNCH 0.1810 28853 11 H1 1.2828 0.3840 -0.0207 H 1 UNCH 0.4000 28854 12 H2 2.1976 1.7020 -0.5758 H 1 UNCH 0.4000 28855 13 H3 0.9048 -1.5027 2.1870 H 1 UNCH 0.0000 28856 14 H4 0.9735 -2.3594 0.6340 H 1 UNCH 0.0000 28857 15 H5 1.2030 -3.2475 2.1492 H 1 UNCH 0.0000 28858@<TRIPOS>BOND 28859 1 1 3 1 28860 2 1 6 1 28861 3 2 4 1 28862 4 2 7 1 28863 5 3 7 2 28864 6 4 9 2 28865 7 5 6 1 28866 8 5 11 1 28867 9 5 12 1 28868 10 6 8 2 28869 11 7 8 1 28870 12 8 9 1 28871 13 9 10 1 28872 14 10 13 1 28873 15 10 14 1 28874 16 10 15 1 28875@<TRIPOS>SUBSTRUCTURE 28876 1 UNCH 1 28877@<TRIPOS>COMMENT 28878COMMENT 4-AMINOISOTHIAZOLO(4,3-D)ISOXAZOLE 28879@<TRIPOS>MOLECULE 28880JIGRAS 28881 22 22 1 0 0 28882SMALL 28883USER_CHARGES 28884@<TRIPOS>ATOM 28885 1 CL1 7.8109 15.6345 2.0126 CL 1 JIGR -0.1400 28886 2 CL2 6.0498 20.1515 6.0748 CL 1 JIGR -0.1400 28887 3 CL3 3.2109 11.1671 6.0809 CL 1 JIGR -0.1400 28888 4 O1 8.6272 18.4865 2.1190 O.2 1 JIGR -0.5700 28889 5 O2 7.9587 20.4869 3.7759 O.3 1 JIGR -0.5267 28890 6 O3 5.1974 17.3213 6.0234 O.2 1 JIGR -0.5700 28891 7 C1 7.2748 16.8112 3.1695 C.2 1 JIGR 0.1544 28892 8 C2 7.8344 18.1730 3.0037 C.2 1 JIGR 0.5412 28893 9 C3 7.4147 19.2233 3.9612 C.2 1 JIGR 0.0911 28894 10 C4 6.5546 18.9431 4.9452 C.2 1 JIGR 0.1544 28895 11 C5 5.9878 17.5805 5.1199 C.2 1 JIGR 0.5412 28896 12 C6 6.4115 16.5220 4.1539 C.2 1 JIGR 0.0794 28897 13 C7 5.8682 15.2105 4.3190 C.1 1 JIGR -0.0650 28898 14 C8 5.4046 14.1127 4.4686 C.1 1 JIGR -0.0650 28899 15 C9 4.8499 12.8076 4.6509 C.2 1 JIGR -0.0732 28900 16 C10 3.9957 12.6339 5.6702 C.2 1 JIGR -0.0100 28901 17 C11 5.2693 11.7343 3.6845 C.3 1 JIGR 0.1382 28902 18 H1 8.5497 20.4170 2.9942 H 1 JIGR 0.4500 28903 19 H2 3.7112 13.4280 6.3523 H 1 JIGR 0.1500 28904 20 H3 4.8072 10.7637 3.8833 H 1 JIGR 0.0000 28905 21 H4 4.9998 12.0211 2.6620 H 1 JIGR 0.0000 28906 22 H5 6.3551 11.5936 3.7250 H 1 JIGR 0.0000 28907@<TRIPOS>BOND 28908 1 1 7 1 28909 2 2 10 1 28910 3 3 16 1 28911 4 4 8 2 28912 5 5 9 1 28913 6 5 18 1 28914 7 6 11 2 28915 8 7 8 1 28916 9 7 12 2 28917 10 8 9 1 28918 11 9 10 2 28919 12 10 11 1 28920 13 11 12 1 28921 14 12 13 1 28922 15 13 14 3 28923 16 14 15 1 28924 17 15 16 2 28925 18 15 17 1 28926 19 16 19 1 28927 20 17 20 1 28928 21 17 21 1 28929 22 17 22 1 28930@<TRIPOS>SUBSTRUCTURE 28931 1 JIGR 1 28932@<TRIPOS>COMMENT 28933COMMENT MYCENON (INHIBITOR OF ISOCITRATE LYASE) 28934@<TRIPOS>MOLECULE 28935JIHVEB 28936 11 10 1 0 0 28937SMALL 28938USER_CHARGES 28939@<TRIPOS>ATOM 28940 1 O1 -0.6048 -0.5338 -4.7869 O.3 1 UNCH -0.5200 28941 2 N1 -0.6340 -0.7046 -6.0146 N.2 1 UNCH 0.8750 28942 3 O2 -1.4545 -1.4055 -6.6263 O.2 1 UNCH -0.5200 28943 4 C1 0.4014 -0.0617 -6.8328 C.2 1 UNCH 0.5540 28944 5 N2 0.7763 1.0767 -6.3324 N.2 1 UNCH -0.5130 28945 6 C2 0.8027 -0.7386 -8.0976 C.3 1 UNCH 0.0610 28946 7 O3 1.7259 1.6946 -7.1574 O.3 1 UNCH -0.3370 28947 8 H1 0.7341 -1.8256 -7.9996 H 1 UNCH 0.0000 28948 9 H2 1.8344 -0.4879 -8.3573 H 1 UNCH 0.0000 28949 10 H3 0.1451 -0.4082 -8.9065 H 1 UNCH 0.0000 28950 11 H4 1.9310 2.5163 -6.6687 H 1 UNCH 0.4000 28951@<TRIPOS>BOND 28952 1 1 2 1 28953 2 2 3 2 28954 3 2 4 am 28955 4 4 5 2 28956 5 4 6 1 28957 6 5 7 1 28958 7 6 8 1 28959 8 6 9 1 28960 9 6 10 1 28961 10 7 11 1 28962@<TRIPOS>SUBSTRUCTURE 28963 1 UNCH 1 28964@<TRIPOS>COMMENT 28965COMMENT (E)-ACETONITROLIC ACID (AT 185 DEG.K) 28966@<TRIPOS>MOLECULE 28967JIKHUG 28968 28 29 1 0 0 28969SMALL 28970USER_CHARGES 28971@<TRIPOS>ATOM 28972 1 N1 0.7740 -1.0594 3.1673 N.3 1 JIKH -0.4691 28973 2 C1 0.5635 -2.3383 2.6712 C.2 1 JIKH 0.6900 28974 3 O1 1.1123 -2.7947 1.6720 O.2 1 JIKH -0.5700 28975 4 N2 -0.3336 -3.1024 3.3691 N.3 1 JIKH -0.4900 28976 5 C2 -1.0756 -2.7068 4.4491 C.2 1 JIKH 0.6156 28977 6 O2 -1.8865 -3.4671 4.9685 O.2 1 JIKH -0.5700 28978 7 C3 -0.8373 -1.3152 4.9201 C.2 1 JIKH 0.1044 28979 8 I1 -1.8764 -0.5860 6.5215 I 1 JIKH -0.0900 28980 9 C4 0.0618 -0.5790 4.2545 C.2 1 JIKH -0.0410 28981 10 C5 1.7108 -0.1948 2.4395 C.3 1 JIKH 0.5801 28982 11 C6 0.9956 0.5716 1.3181 C.3 1 JIKH 0.0000 28983 12 C7 1.9513 1.5377 0.6303 C.3 1 JIKH 0.2800 28984 13 O3 2.8938 0.7907 -0.1448 O.3 1 JIKH -0.6800 28985 14 C8 2.6973 2.4084 1.6490 C.3 1 JIKH 0.2800 28986 15 O4 3.7204 3.1484 0.9801 O.3 1 JIKH -0.6800 28987 16 C9 3.3095 1.5294 2.7398 C.3 1 JIKH 0.2800 28988 17 O5 2.3064 0.7281 3.3646 O.3 1 JIKH -0.5600 28989 18 H1 -0.4967 -4.0346 3.0213 H 1 JIKH 0.3700 28990 19 H2 0.2726 0.4448 4.5524 H 1 JIKH 0.1500 28991 20 H3 2.5077 -0.8248 2.0236 H 1 JIKH 0.0000 28992 21 H4 0.1628 1.1477 1.7409 H 1 JIKH 0.0000 28993 22 H5 0.5768 -0.1351 0.5923 H 1 JIKH 0.0000 28994 23 H6 1.4076 2.1733 -0.0771 H 1 JIKH 0.0000 28995 24 H7 3.6475 1.3901 -0.3178 H 1 JIKH 0.4000 28996 25 H8 1.9944 3.1124 2.1110 H 1 JIKH 0.0000 28997 26 H9 3.2840 3.8536 0.4685 H 1 JIKH 0.4000 28998 27 H10 4.1145 0.8935 2.3509 H 1 JIKH 0.0000 28999 28 H11 3.7657 2.1622 3.5090 H 1 JIKH 0.0000 29000@<TRIPOS>BOND 29001 1 1 2 am 29002 2 1 9 1 29003 3 1 10 1 29004 4 2 3 2 29005 5 2 4 am 29006 6 4 5 am 29007 7 4 18 1 29008 8 5 6 2 29009 9 5 7 1 29010 10 7 8 1 29011 11 7 9 2 29012 12 9 19 1 29013 13 10 11 1 29014 14 10 17 1 29015 15 10 20 1 29016 16 11 12 1 29017 17 11 21 1 29018 18 11 22 1 29019 19 12 13 1 29020 20 12 14 1 29021 21 12 23 1 29022 22 13 24 1 29023 23 14 15 1 29024 24 14 16 1 29025 25 14 25 1 29026 26 15 26 1 29027 27 16 17 1 29028 28 16 27 1 29029 29 16 28 1 29030@<TRIPOS>SUBSTRUCTURE 29031 1 JIKH 1 29032@<TRIPOS>COMMENT 29033COMMENT 1-(2-DEOXY-BETA-D-RIBOPYRANOSYL)-5-IODO-URACIL 29034@<TRIPOS>MOLECULE 29035JILWUW 29036 18 19 1 0 0 29037SMALL 29038USER_CHARGES 29039@<TRIPOS>ATOM 29040 1 N1 7.5009 1.5209 2.9574 N.3 1 JILW -0.7750 29041 2 N2 8.0398 1.5881 4.1949 N.2 1 JILW -0.7750 29042 3 C1 7.0104 1.5997 5.0784 C.2 1 JILW 0.3670 29043 4 C2 4.4624 1.5443 4.8824 C.2 1 JILW -0.1090 29044 5 C3 3.4902 1.4840 3.8701 C.2 1 JILW 0.1330 29045 6 C4 3.8325 1.4328 2.5022 C.2 1 JILW -0.1500 29046 7 C5 5.1707 1.4412 2.0969 C.2 1 JILW -0.1090 29047 8 C6 6.1603 1.5014 3.0910 C.2 1 JILW 0.2340 29048 9 C7 5.7857 1.5491 4.4396 C.2 1 JILW -0.0410 29049 10 N3 7.2716 1.6302 6.4790 N.2 1 JILW 0.9480 29050 11 O1 8.2813 2.2234 6.8928 O.3 1 JILW -0.5200 29051 12 O2 6.4173 1.0887 7.2060 O.2 1 JILW -0.5200 29052 13 N4 2.0722 1.4766 4.2506 N.2 1 JILW 0.9070 29053 14 O3 1.7912 1.6105 5.4506 O.3 1 JILW -0.5200 29054 15 O4 1.2304 1.3398 3.3497 O.2 1 JILW -0.5200 29055 16 H1 4.2233 1.5831 5.9384 H 1 JILW 0.1500 29056 17 H2 3.0647 1.3868 1.7329 H 1 JILW 0.1500 29057 18 H3 5.4765 1.4038 1.0596 H 1 JILW 0.1500 29058@<TRIPOS>BOND 29059 1 1 8 1 29060 2 1 2 1 29061 3 2 3 2 29062 4 3 10 am 29063 5 3 9 1 29064 6 4 16 1 29065 7 4 9 1 29066 8 4 5 2 29067 9 5 13 1 29068 10 5 6 1 29069 11 6 17 1 29070 12 6 7 2 29071 13 7 18 1 29072 14 7 8 1 29073 15 8 9 2 29074 16 10 12 2 29075 17 10 11 1 29076 18 13 15 2 29077 19 13 14 1 29078@<TRIPOS>SUBSTRUCTURE 29079 1 JILW 1 29080@<TRIPOS>COMMENT 29081COMMENT THIOMORPHOLINIUM 3,5-DINITROINDAZOLE 29082@<TRIPOS>MOLECULE 29083JINDAL 29084 21 21 1 0 0 29085SMALL 29086USER_CHARGES 29087@<TRIPOS>ATOM 29088 1 S1 3.5944 1.9423 10.0748 S.1 1 UNCH 1.3328 29089 2 O1 3.3401 4.3458 9.2268 O.3 1 UNCH -0.3170 29090 3 O2 2.9785 0.9689 10.9524 O.2 1 UNCH -0.6500 29091 4 O3 4.9593 2.3857 10.3025 O.2 1 UNCH -0.6500 29092 5 N1 2.6367 3.3636 10.0198 N.3 1 UNCH -0.4200 29093 6 C1 -1.4046 2.8425 8.8455 C.2 1 UNCH -0.1500 29094 7 C2 -0.5072 3.4409 7.9629 C.2 1 UNCH -0.1500 29095 8 C3 0.8239 3.6334 8.3420 C.2 1 UNCH -0.1500 29096 9 C4 1.2631 3.2372 9.6110 C.2 1 UNCH 0.1990 29097 10 C5 0.3567 2.6302 10.4857 C.2 1 UNCH -0.1500 29098 11 C6 -0.9733 2.4362 10.1067 C.2 1 UNCH -0.1500 29099 12 C7 3.4970 1.3344 8.4000 C.3 1 UNCH 0.1052 29100 13 H1 -2.4407 2.6933 8.5513 H 1 UNCH 0.1500 29101 14 H2 -0.8432 3.7592 6.9792 H 1 UNCH 0.1500 29102 15 H3 1.5067 4.0998 7.6375 H 1 UNCH 0.1500 29103 16 H4 0.6810 2.3059 11.4725 H 1 UNCH 0.1500 29104 17 H5 -1.6699 1.9669 10.7970 H 1 UNCH 0.1500 29105 18 H6 4.1913 4.4641 9.7011 H 1 UNCH 0.4000 29106 19 H7 2.4742 1.0227 8.1844 H 1 UNCH 0.0000 29107 20 H8 4.1624 0.4711 8.3240 H 1 UNCH 0.0000 29108 21 H9 3.8310 2.1129 7.7123 H 1 UNCH 0.0000 29109@<TRIPOS>BOND 29110 1 1 3 2 29111 2 1 4 2 29112 3 1 5 1 29113 4 1 12 1 29114 5 2 5 1 29115 6 2 18 1 29116 7 5 9 1 29117 8 6 7 2 29118 9 6 11 1 29119 10 6 13 1 29120 11 7 8 1 29121 12 7 14 1 29122 13 8 9 2 29123 14 8 15 1 29124 15 9 10 1 29125 16 10 11 2 29126 17 10 16 1 29127 18 11 17 1 29128 19 12 19 1 29129 20 12 20 1 29130 21 12 21 1 29131@<TRIPOS>SUBSTRUCTURE 29132 1 UNCH 1 29133@<TRIPOS>COMMENT 29134COMMENT N-METHANESULFONYL-N-PHENYLHYDROXYLAMINE 29135@<TRIPOS>MOLECULE 29136JINDOZ 29137 33 35 1 0 0 29138SMALL 29139USER_CHARGES 29140@<TRIPOS>ATOM 29141 1 S1 6.1445 0.7246 3.0597 S.1 1 JIND 1.6337 29142 2 O1 6.2054 2.0372 2.0725 O.3 1 JIND -0.2662 29143 3 O2 7.2765 -0.0812 2.6264 O.3 1 JIND -0.8167 29144 4 O3 4.8283 0.1328 2.8193 O.2 1 JIND -0.8167 29145 5 O4 6.2672 1.3344 4.3814 O.2 1 JIND -0.8167 29146 6 N1 2.5351 2.1975 -2.0020 N.3 1 JIND 0.0332 29147 7 N2 3.5255 3.5010 2.3619 N.3 1 JIND -0.8730 29148 8 C1 1.5211 2.9108 -1.3965 C.2 1 JIND -0.3016 29149 9 C2 1.9429 3.2311 -0.1287 C.2 1 JIND -0.1810 29150 10 C3 3.2400 2.6992 0.0357 C.2 1 JIND 0.0000 29151 11 C4 4.0953 2.7525 1.1502 C.2 1 JIND 0.3640 29152 12 C5 5.3262 2.0952 1.0290 C.2 1 JIND 0.0825 29153 13 C6 5.6999 1.4707 -0.1706 C.2 1 JIND -0.1500 29154 14 C7 4.8457 1.4426 -1.2833 C.2 1 JIND -0.1500 29155 15 C8 3.6045 2.0658 -1.1413 C.2 1 JIND -0.1516 29156 16 C9 1.3338 3.9716 0.9988 C.3 1 JIND 0.1810 29157 17 C10 2.4601 4.5464 1.8956 C.3 1 JIND 0.5030 29158 18 C11 2.9035 2.4719 3.2991 C.3 1 JIND 0.5030 29159 19 C12 4.6312 4.2588 3.0805 C.3 1 JIND 0.5030 29160 20 H1 2.5018 1.8166 -2.9389 H 1 JIND 0.2700 29161 21 H2 0.6001 3.1121 -1.9286 H 1 JIND 0.1500 29162 22 H3 6.6632 0.9622 -0.2250 H 1 JIND 0.1500 29163 23 H4 5.1367 0.9323 -2.1962 H 1 JIND 0.1500 29164 24 H5 0.6911 3.3019 1.5810 H 1 JIND 0.0000 29165 25 H6 0.7102 4.7928 0.6292 H 1 JIND 0.0000 29166 26 H7 3.0125 5.3267 1.3544 H 1 JIND 0.0000 29167 27 H8 2.0323 4.9947 2.8000 H 1 JIND 0.0000 29168 28 H9 2.3141 1.7540 2.7214 H 1 JIND 0.0000 29169 29 H10 2.2520 3.0083 3.9965 H 1 JIND 0.0000 29170 30 H11 3.6830 1.9798 3.8769 H 1 JIND 0.0000 29171 31 H12 5.2766 3.5738 3.6269 H 1 JIND 0.0000 29172 32 H13 4.1598 4.9308 3.8056 H 1 JIND 0.0000 29173 33 H14 5.1954 4.8445 2.3480 H 1 JIND 0.0000 29174@<TRIPOS>BOND 29175 1 1 5 2 29176 2 1 4 2 29177 3 1 3 1 29178 4 1 2 1 29179 5 2 12 1 29180 6 6 20 1 29181 7 6 15 1 29182 8 6 8 1 29183 9 7 19 1 29184 10 7 18 1 29185 11 7 17 1 29186 12 7 11 1 29187 13 8 21 1 29188 14 8 9 2 29189 15 9 16 1 29190 16 9 10 1 29191 17 10 15 2 29192 18 10 11 1 29193 19 11 12 2 29194 20 12 13 1 29195 21 13 22 1 29196 22 13 14 2 29197 23 14 23 1 29198 24 14 15 1 29199 25 16 25 1 29200 26 16 24 1 29201 27 16 17 1 29202 28 17 27 1 29203 29 17 26 1 29204 30 18 30 1 29205 31 18 29 1 29206 32 18 28 1 29207 33 19 33 1 29208 34 19 32 1 29209 35 19 31 1 29210@<TRIPOS>SUBSTRUCTURE 29211 1 JIND 1 29212@<TRIPOS>COMMENT 29213COMMENT (1,3,4,5-TETRAHYDRO-5,5-DIMETHYLPYRROLO(4,3,2-DE)QUINOLINIO 29214@<TRIPOS>MOLECULE 29215JIRJID 29216 13 12 1 0 0 29217SMALL 29218USER_CHARGES 29219@<TRIPOS>ATOM 29220 1 S1 0.8895 1.9994 1.8109 S.1 1 UNCH 1.2118 29221 2 O1 1.8178 1.4462 0.8449 O.2 1 UNCH -0.6500 29222 3 O2 0.9062 3.4141 2.1262 O.2 1 UNCH -0.6500 29223 4 C1 1.1006 1.1078 3.3304 C.3 1 UNCH 0.1052 29224 5 C2 -0.7160 1.5684 1.3306 C.2 1 UNCH -0.1670 29225 6 C3 -1.1820 2.0951 0.1900 C.2 1 UNCH -0.0850 29226 7 C4 -2.4856 1.7992 -0.2829 C.1 1 UNCH 0.4921 29227 8 N1 -3.5547 1.5429 -0.6499 N.1 1 UNCH -0.5571 29228 9 H1 2.1010 1.3223 3.7128 H 1 UNCH 0.0000 29229 10 H2 1.0008 0.0385 3.1342 H 1 UNCH 0.0000 29230 11 H3 0.3500 1.4433 4.0488 H 1 UNCH 0.0000 29231 12 H4 -1.2907 0.8967 1.9533 H 1 UNCH 0.1500 29232 13 H5 -0.5782 2.7674 -0.4129 H 1 UNCH 0.1500 29233@<TRIPOS>BOND 29234 1 1 2 2 29235 2 1 3 2 29236 3 1 4 1 29237 4 1 5 1 29238 5 4 9 1 29239 6 4 10 1 29240 7 4 11 1 29241 8 5 6 2 29242 9 5 12 1 29243 10 6 7 1 29244 11 6 13 1 29245 12 7 8 3 29246@<TRIPOS>SUBSTRUCTURE 29247 1 UNCH 1 29248@<TRIPOS>COMMENT 29249COMMENT (E)-1-METHYLSULFONYL-2-CYANOETHENE (FOR STEREOISOMER SEE JI 29250@<TRIPOS>MOLECULE 29251JISZAM 29252 33 34 1 0 0 29253SMALL 29254USER_CHARGES 29255@<TRIPOS>ATOM 29256 1 O1 -1.6435 1.7886 11.3778 O.3 1 JISZ -0.3625 29257 2 O2 -4.0902 0.9720 9.4927 O.3 1 JISZ -0.6800 29258 3 N1 -2.9808 -0.7478 8.1291 N.3 1 JISZ -1.0120 29259 4 C1 -1.7389 1.0376 9.1788 C.2 1 JISZ -0.1435 29260 5 C2 -1.1000 1.8210 10.1282 C.2 1 JISZ 0.0825 29261 6 C3 0.0087 2.5606 9.7170 C.2 1 JISZ -0.1500 29262 7 C4 0.4452 2.5131 8.3800 C.2 1 JISZ -0.1500 29263 8 C5 -0.2175 1.7301 7.4323 C.2 1 JISZ -0.1500 29264 9 C6 -1.3096 0.9885 7.8472 C.2 1 JISZ -0.1435 29265 10 C7 -2.2313 0.1020 7.0603 C.3 1 JISZ 0.6465 29266 11 C8 -2.9406 0.1645 9.3712 C.3 1 JISZ 0.9265 29267 12 C9 -0.9979 2.5793 12.3753 C.3 1 JISZ 0.2800 29268 13 C10 -1.5647 -0.7468 5.9851 C.3 1 JISZ 0.0000 29269 14 C11 -4.4037 -1.0340 7.7133 C.3 1 JISZ 0.5030 29270 15 C12 -2.2777 -2.0491 8.4723 C.3 1 JISZ 0.5030 29271 16 H1 -3.8737 1.6492 10.1625 H 1 JISZ 0.4000 29272 17 H2 0.5608 3.1967 10.4043 H 1 JISZ 0.1500 29273 18 H3 1.3087 3.1066 8.0804 H 1 JISZ 0.1500 29274 19 H4 0.1266 1.7239 6.4013 H 1 JISZ 0.1500 29275 20 H5 -2.9885 0.7459 6.5931 H 1 JISZ 0.0000 29276 21 H6 -2.8519 -0.4698 10.2605 H 1 JISZ 0.0000 29277 22 H7 -1.5433 2.4409 13.3137 H 1 JISZ 0.0000 29278 23 H8 0.0329 2.2462 12.5345 H 1 JISZ 0.0000 29279 24 H9 -1.0369 3.6430 12.1188 H 1 JISZ 0.0000 29280 25 H10 -2.2796 -1.4312 5.5174 H 1 JISZ 0.0000 29281 26 H11 -1.1619 -0.1071 5.1915 H 1 JISZ 0.0000 29282 27 H12 -0.7239 -1.3295 6.3760 H 1 JISZ 0.0000 29283 28 H13 -4.9000 -0.1010 7.4306 H 1 JISZ 0.0000 29284 29 H14 -4.3802 -1.7103 6.8537 H 1 JISZ 0.0000 29285 30 H15 -4.9228 -1.5080 8.5519 H 1 JISZ 0.0000 29286 31 H16 -1.2412 -1.8378 8.7509 H 1 JISZ 0.0000 29287 32 H17 -2.8061 -2.5184 9.3085 H 1 JISZ 0.0000 29288 33 H18 -2.3179 -2.7137 7.6049 H 1 JISZ 0.0000 29289@<TRIPOS>BOND 29290 1 1 5 1 29291 2 1 12 1 29292 3 2 11 1 29293 4 2 16 1 29294 5 3 10 1 29295 6 3 11 1 29296 7 3 14 1 29297 8 3 15 1 29298 9 4 5 2 29299 10 4 9 1 29300 11 4 11 1 29301 12 5 6 1 29302 13 6 7 2 29303 14 6 17 1 29304 15 7 8 1 29305 16 7 18 1 29306 17 8 9 2 29307 18 8 19 1 29308 19 9 10 1 29309 20 10 13 1 29310 21 10 20 1 29311 22 11 21 1 29312 23 12 22 1 29313 24 12 23 1 29314 25 12 24 1 29315 26 13 25 1 29316 27 13 26 1 29317 28 13 27 1 29318 29 14 28 1 29319 30 14 29 1 29320 31 14 30 1 29321 32 15 31 1 29322 33 15 32 1 29323 34 15 33 1 29324@<TRIPOS>SUBSTRUCTURE 29325 1 JISZ 1 29326@<TRIPOS>COMMENT 29327COMMENT RAC-1H-1-HYDROXY-2,3-DIHYDRO-2,2,3-TRIMETHYL-7-METHOXYISOIN 29328@<TRIPOS>MOLECULE 29329JITMII 29330 32 33 1 0 0 29331SMALL 29332USER_CHARGES 29333@<TRIPOS>ATOM 29334 1 S1 0.0668 11.2037 2.3014 S.1 1 JITM 1.5007 29335 2 O1 1.4248 10.9041 1.4684 O.3 1 JITM -0.4637 29336 3 C1 1.2280 9.9395 0.4011 C.3 1 JITM 0.4182 29337 4 C2 -0.2957 9.9673 0.1040 C.2 1 JITM -0.0382 29338 5 C3 -0.9718 10.6050 1.0772 C.2 1 JITM -0.1670 29339 6 O2 0.0359 10.3306 3.4523 O.2 1 JITM -0.6500 29340 7 O3 -0.0892 12.6367 2.4150 O.2 1 JITM -0.6500 29341 8 C4 1.7563 8.5797 0.9150 C.3 1 JITM 1.0200 29342 9 F1 0.9635 8.0580 1.8778 F 1 JITM -0.3400 29343 10 F2 1.8569 7.6509 -0.0627 F 1 JITM -0.3400 29344 11 F3 2.9983 8.7093 1.4450 F 1 JITM -0.3400 29345 12 C5 2.0827 10.4836 -0.7477 C.3 1 JITM 0.0000 29346 13 N1 -0.8887 9.4658 -1.0764 N.3 1 JITM -0.8382 29347 14 C6 -2.3312 9.6472 -1.3761 C.3 1 JITM 0.3691 29348 15 C7 -3.1015 8.4088 -0.9171 C.3 1 JITM 0.0000 29349 16 C8 -2.5500 7.1442 -1.5794 C.3 1 JITM 0.0000 29350 17 C9 -1.0301 7.0466 -1.4288 C.3 1 JITM 0.0000 29351 18 C10 -0.3513 8.3433 -1.8722 C.3 1 JITM 0.3691 29352 19 H1 -2.0280 10.7919 1.1405 H 1 JITM 0.1500 29353 20 H2 3.1140 10.6506 -0.4143 H 1 JITM 0.0000 29354 21 H3 1.7093 11.4584 -1.0839 H 1 JITM 0.0000 29355 22 H4 2.1186 9.8180 -1.6122 H 1 JITM 0.0000 29356 23 H5 -2.7385 10.5524 -0.9146 H 1 JITM 0.0000 29357 24 H6 -2.4591 9.7863 -2.4575 H 1 JITM 0.0000 29358 25 H7 -4.1639 8.5194 -1.1603 H 1 JITM 0.0000 29359 26 H8 -3.0271 8.3070 0.1724 H 1 JITM 0.0000 29360 27 H9 -3.0264 6.2575 -1.1468 H 1 JITM 0.0000 29361 28 H10 -2.8055 7.1565 -2.6463 H 1 JITM 0.0000 29362 29 H11 -0.7835 6.8387 -0.3804 H 1 JITM 0.0000 29363 30 H12 -0.6542 6.2070 -2.0237 H 1 JITM 0.0000 29364 31 H13 -0.5551 8.5245 -2.9356 H 1 JITM 0.0000 29365 32 H14 0.7291 8.2496 -1.7984 H 1 JITM 0.0000 29366@<TRIPOS>BOND 29367 1 1 7 2 29368 2 1 6 2 29369 3 1 5 1 29370 4 1 2 1 29371 5 2 3 1 29372 6 3 12 1 29373 7 3 8 1 29374 8 3 4 1 29375 9 4 13 1 29376 10 4 5 2 29377 11 5 19 1 29378 12 8 11 1 29379 13 8 10 1 29380 14 8 9 1 29381 15 12 22 1 29382 16 12 21 1 29383 17 12 20 1 29384 18 13 18 1 29385 19 13 14 1 29386 20 14 24 1 29387 21 14 23 1 29388 22 14 15 1 29389 23 15 26 1 29390 24 15 25 1 29391 25 15 16 1 29392 26 16 28 1 29393 27 16 27 1 29394 28 16 17 1 29395 29 17 30 1 29396 30 17 29 1 29397 31 17 18 1 29398 32 18 32 1 29399 33 18 31 1 29400@<TRIPOS>SUBSTRUCTURE 29401 1 JITM 1 29402@<TRIPOS>COMMENT 29403COMMENT 5-METHYL-4-(1-PIPERIDYL)-5-TRIFLUOROMETHYL-1,2-OXATHIOLE 29404@<TRIPOS>MOLECULE 29405JIWKOP 29406 26 27 1 0 0 29407SMALL 29408USER_CHARGES 29409@<TRIPOS>ATOM 29410 1 N1 3.8641 -1.5209 6.8512 N.2 1 JIWK 0.5710 29411 2 O1 4.3190 -2.2872 7.7680 O.3 1 JIWK -0.7500 29412 3 C1 4.6701 -0.6160 6.1628 C.2 1 JIWK 0.0895 29413 4 C2 4.0916 0.2123 5.1943 C.2 1 JIWK 0.0825 29414 5 O2 4.8602 1.1138 4.5023 O.3 1 JIWK -0.5325 29415 6 C3 2.7309 0.1355 4.9085 C.2 1 JIWK 0.0825 29416 7 O3 2.2379 0.9729 3.9471 O.3 1 JIWK -0.5325 29417 8 C4 1.9213 -0.7625 5.5792 C.2 1 JIWK -0.1500 29418 9 C5 2.5043 -1.5792 6.5459 C.2 1 JIWK -0.0605 29419 10 H1 4.2463 1.5422 3.8721 H 1 JIWK 0.4500 29420 11 H2 1.2905 0.7865 3.8227 H 1 JIWK 0.4500 29421 12 H3 0.8594 -0.8460 5.3765 H 1 JIWK 0.1500 29422 13 H4 1.9738 -2.3135 7.1343 H 1 JIWK 0.1500 29423 14 C1B 6.0867 -0.6160 6.4757 C.2 1 JIWK 0.0895 29424 15 N1B 6.8927 -1.5209 5.7874 N.2 1 JIWK 0.5710 29425 16 C2B 6.6652 0.2124 7.4442 C.2 1 JIWK 0.0825 29426 17 O1B 6.4378 -2.2872 4.8706 O.3 1 JIWK -0.7500 29427 18 C5B 8.2526 -1.5792 6.0926 C.2 1 JIWK -0.0605 29428 19 O2B 5.8966 1.1139 8.1362 O.3 1 JIWK -0.5325 29429 20 C3B 8.0259 0.1356 7.7300 C.2 1 JIWK 0.0825 29430 21 C4B 8.8356 -0.7624 7.0593 C.2 1 JIWK -0.1500 29431 22 H4B 8.7831 -2.3135 5.5043 H 1 JIWK 0.1500 29432 23 H1B 6.5105 1.5423 8.7664 H 1 JIWK 0.4500 29433 24 O3B 8.5190 0.9730 8.6914 O.3 1 JIWK -0.5325 29434 25 H3B 9.8975 -0.8459 7.2620 H 1 JIWK 0.1500 29435 26 H2B 9.4663 0.7867 8.8158 H 1 JIWK 0.4500 29436@<TRIPOS>BOND 29437 1 1 9 2 29438 2 1 3 1 29439 3 1 2 1 29440 4 3 14 1 29441 5 3 4 2 29442 6 4 6 1 29443 7 4 5 1 29444 8 5 10 1 29445 9 6 8 2 29446 10 6 7 1 29447 11 7 11 1 29448 12 8 12 1 29449 13 8 9 1 29450 14 9 13 1 29451 15 14 16 2 29452 16 14 15 1 29453 17 15 18 2 29454 18 15 17 1 29455 19 16 20 1 29456 20 16 19 1 29457 21 18 22 1 29458 22 18 21 1 29459 23 19 23 1 29460 24 20 24 1 29461 25 20 21 2 29462 26 21 25 1 29463 27 24 26 1 29464@<TRIPOS>SUBSTRUCTURE 29465 1 JIWK 1 29466@<TRIPOS>COMMENT 29467COMMENT ORELLANINE MONOHYDRATE 3,3',4,4'-TETRAHYDROXY-2,2'-BIPYRIDI 29468@<TRIPOS>MOLECULE 29469JIXBAT 29470 27 27 1 0 0 29471SMALL 29472USER_CHARGES 29473@<TRIPOS>ATOM 29474 1 C1 0.4713 0.6008 1.0585 C.2 1 UNCH 0.2360 29475 2 C2 2.2282 -0.2816 -0.0536 C.2 1 UNCH 0.3038 29476 3 C3 2.8967 -1.0806 -1.1007 C.2 1 UNCH 0.0862 29477 4 C4 2.1519 -1.7823 -2.0536 C.2 1 UNCH -0.1500 29478 5 C5 2.8095 -2.5276 -3.0331 C.2 1 UNCH -0.1500 29479 6 C6 4.1999 -2.5672 -3.0525 C.2 1 UNCH 0.0825 29480 7 C7 4.9500 -1.8728 -2.1068 C.2 1 UNCH -0.1500 29481 8 C8 4.2950 -1.1249 -1.1247 C.2 1 UNCH -0.1500 29482 9 C9 -0.0837 1.8115 0.8055 C.2 1 UNCH 0.1767 29483 10 C10 0.5296 0.1023 2.4057 C.1 1 UNCH 0.4921 29484 11 C11 -0.0294 3.8590 1.9102 C.3 1 UNCH 0.2800 29485 12 N1 0.9366 -0.1825 0.0111 N.2 1 UNCH -0.6210 29486 13 N2 -0.2220 2.3313 -0.4729 N.3 1 UNCH -0.9000 29487 14 N3 0.6243 -0.3124 3.4874 N.1 1 UNCH -0.5571 29488 15 O1 -0.6274 2.5658 1.8274 O.3 1 UNCH -0.3567 29489 16 O2 4.7978 -3.3085 -4.0275 O.3 1 UNCH -0.5325 29490 17 H1 2.8926 0.2325 0.6680 H 1 UNCH 0.0600 29491 18 H2 1.0652 -1.7569 -2.0385 H 1 UNCH 0.1500 29492 19 H3 2.2391 -3.0773 -3.7770 H 1 UNCH 0.1500 29493 20 H4 6.0352 -1.9023 -2.1185 H 1 UNCH 0.1500 29494 21 H5 4.8832 -0.5846 -0.3874 H 1 UNCH 0.1500 29495 22 H6 -0.3369 4.4893 1.0695 H 1 UNCH 0.0000 29496 23 H7 1.0630 3.7880 1.9578 H 1 UNCH 0.0000 29497 24 H8 -0.3803 4.3321 2.8321 H 1 UNCH 0.0000 29498 25 H9 5.7612 -3.2590 -3.9152 H 1 UNCH 0.4500 29499 26 H10 -1.1388 2.7593 -0.5767 H 1 UNCH 0.4000 29500 27 H11 -0.0848 1.5851 -1.1587 H 1 UNCH 0.4000 29501@<TRIPOS>BOND 29502 1 1 9 2 29503 2 1 10 1 29504 3 1 12 1 29505 4 2 3 1 29506 5 2 12 2 29507 6 2 17 1 29508 7 3 4 1 29509 8 3 8 2 29510 9 4 5 2 29511 10 4 18 1 29512 11 5 6 1 29513 12 5 19 1 29514 13 6 7 2 29515 14 6 16 1 29516 15 7 8 1 29517 16 7 20 1 29518 17 8 21 1 29519 18 9 13 1 29520 19 9 15 1 29521 20 10 14 3 29522 21 11 15 1 29523 22 11 22 1 29524 23 11 23 1 29525 24 11 24 1 29526 25 13 26 1 29527 26 13 27 1 29528 27 16 25 1 29529@<TRIPOS>SUBSTRUCTURE 29530 1 UNCH 1 29531@<TRIPOS>COMMENT 29532COMMENT (E,E)-4-AMINO-3-CYANO-1-(4-HYDROXYPHENYL)-4-METHOXY-2-AZA-1 29533@<TRIPOS>MOLECULE 29534JIYJAC 29535 21 22 1 0 0 29536SMALL 29537USER_CHARGES 29538@<TRIPOS>ATOM 29539 1 O1 7.5240 0.7865 8.1681 O.3 1 UNCH -0.2267 29540 2 O2 9.4234 1.3728 7.0132 O.2 1 UNCH -0.5700 29541 3 O3 5.0777 0.4865 9.3821 O.3 1 UNCH -0.3567 29542 4 F1 9.9271 -2.7965 9.8860 F 1 UNCH -0.1495 29543 5 F2 8.2401 -3.9591 11.4384 F 1 UNCH -0.1495 29544 6 F3 5.8315 -3.2910 11.9677 F 1 UNCH -0.1495 29545 7 F4 4.4441 -1.3753 11.0511 F 1 UNCH -0.1495 29546 8 C1 8.4703 -1.0624 9.1927 C.2 1 UNCH 0.0000 29547 9 C2 7.2860 -0.2707 9.0476 C.2 1 UNCH 0.0767 29548 10 C3 6.0846 -0.4421 9.6225 C.2 1 UNCH 0.0767 29549 11 C4 5.7174 -1.4636 10.5879 C.2 1 UNCH 0.1495 29550 12 C5 6.4487 -2.4775 11.0745 C.2 1 UNCH 0.1495 29551 13 C6 7.8112 -2.8490 10.7890 C.2 1 UNCH 0.1495 29552 14 C7 8.6924 -2.2458 9.9815 C.2 1 UNCH 0.1495 29553 15 C8 9.4196 -0.5185 8.4333 C.2 1 UNCH -0.1356 29554 16 C9 8.8258 0.6457 7.7874 C.2 1 UNCH 0.7056 29555 17 C10 4.2278 0.0668 8.3137 C.3 1 UNCH 0.2800 29556 18 H1 3.4689 0.8402 8.1640 H 1 UNCH 0.0000 29557 19 H2 3.7171 -0.8703 8.5588 H 1 UNCH 0.0000 29558 20 H3 4.7932 -0.0425 7.3821 H 1 UNCH 0.0000 29559 21 H4 10.4387 -0.8265 8.2791 H 1 UNCH 0.1500 29560@<TRIPOS>BOND 29561 1 1 9 1 29562 2 1 16 1 29563 3 2 16 2 29564 4 3 10 1 29565 5 3 17 1 29566 6 4 14 1 29567 7 5 13 1 29568 8 6 12 1 29569 9 7 11 1 29570 10 8 9 1 29571 11 8 14 1 29572 12 8 15 2 29573 13 9 10 2 29574 14 10 11 1 29575 15 11 12 2 29576 16 12 13 1 29577 17 13 14 2 29578 18 15 16 1 29579 19 15 21 1 29580 20 17 18 1 29581 21 17 19 1 29582 22 17 20 1 29583@<TRIPOS>SUBSTRUCTURE 29584 1 UNCH 1 29585@<TRIPOS>COMMENT 29586COMMENT 4,5,6,7-TETRAFLUORO-8-METHOXY-2H-CYCLOHEPTA(B)FURAN-2-ONE 29587@<TRIPOS>MOLECULE 29588JIYREO 29589 18 18 1 0 0 29590SMALL 29591USER_CHARGES 29592@<TRIPOS>ATOM 29593 1 N1 2.4217 0.4265 7.0114 N.3 1 JIYR -0.7640 29594 2 C1 3.3340 0.5457 7.9918 C.2 1 JIYR 0.6500 29595 3 N2 2.8733 1.4360 8.8736 N.2 1 JIYR -0.7000 29596 4 C2 1.6474 1.9188 8.4764 C.2 1 JIYR 0.2000 29597 5 C3 1.3342 1.3007 7.2909 C.2 1 JIYR 0.4420 29598 6 C4 2.5912 -0.4861 5.8685 C.3 1 JIYR 0.5140 29599 7 C5 3.2170 0.2202 4.6812 C.3 1 JIYR 0.0000 29600 8 N3 0.1828 1.4788 6.4973 N.2 1 JIYR 0.9480 29601 9 O1 -0.6698 2.2369 6.9693 O.3 1 JIYR -0.5200 29602 10 O2 0.1354 0.8782 5.4218 O.2 1 JIYR -0.5200 29603 11 H1 4.2768 0.0135 8.0598 H 1 JIYR 0.1500 29604 12 H2 3.3710 1.7122 9.7201 H 1 JIYR 0.4500 29605 13 H3 1.1509 2.6505 9.0918 H 1 JIYR 0.1500 29606 14 H4 3.2509 -1.3003 6.1925 H 1 JIYR 0.0000 29607 15 H5 1.6367 -0.9535 5.6141 H 1 JIYR 0.0000 29608 16 H6 4.1970 0.6287 4.9485 H 1 JIYR 0.0000 29609 17 H7 2.5969 1.0531 4.3377 H 1 JIYR 0.0000 29610 18 H8 3.3509 -0.4767 3.8486 H 1 JIYR 0.0000 29611@<TRIPOS>BOND 29612 1 1 6 1 29613 2 1 5 1 29614 3 1 2 am 29615 4 2 11 1 29616 5 2 3 2 29617 6 3 12 1 29618 7 3 4 1 29619 8 4 13 1 29620 9 4 5 2 29621 10 5 8 1 29622 11 6 15 1 29623 12 6 14 1 29624 13 6 7 1 29625 14 7 18 1 29626 15 7 17 1 29627 16 7 16 1 29628 17 8 10 2 29629 18 8 9 1 29630@<TRIPOS>SUBSTRUCTURE 29631 1 JIYR 1 29632@<TRIPOS>COMMENT 29633COMMENT 1-ETHYL-5-NITROIMIDAZOLE HYDROCHLORIDE MONOHYDRATE (AT 100 29634@<TRIPOS>MOLECULE 29635JIYTOA 29636 11 11 1 0 0 29637SMALL 29638USER_CHARGES 29639@<TRIPOS>ATOM 29640 1 N1 4.1603 1.9543 10.5809 N.2 1 JIYT -0.6200 29641 2 C1 3.4845 0.8193 10.2778 C.2 1 JIYT 0.1390 29642 3 O1 3.4501 0.4653 9.0582 O.3 1 JIYT -0.8290 29643 4 C2 2.8672 0.1044 11.3088 C.2 1 JIYT -0.1500 29644 5 C3 2.9360 0.5385 12.6340 C.2 1 JIYT -0.1500 29645 6 C4 3.6301 1.6989 12.9240 C.2 1 JIYT -0.1500 29646 7 C5 4.2197 2.3640 11.8673 C.2 1 JIYT 0.1600 29647 8 H1 2.3264 -0.8048 11.0625 H 1 JIYT 0.1500 29648 9 H2 2.4495 -0.0327 13.4150 H 1 JIYT 0.1500 29649 10 H3 3.7109 2.0742 13.9341 H 1 JIYT 0.1500 29650 11 H4 4.7792 3.2794 12.0197 H 1 JIYT 0.1500 29651@<TRIPOS>BOND 29652 1 1 7 1 29653 2 1 2 2 29654 3 2 4 1 29655 4 2 3 1 29656 5 4 8 1 29657 6 4 5 2 29658 7 5 9 1 29659 8 5 6 1 29660 9 6 10 1 29661 10 6 7 2 29662 11 7 11 1 29663@<TRIPOS>SUBSTRUCTURE 29664 1 JIYT 1 29665@<TRIPOS>COMMENT 29666COMMENT POTASSIUM 2-PYRIDONIDE MONOHYDRATE (AT 120 DEG.K) 29667@<TRIPOS>MOLECULE 29668JIZWUK 29669 37 36 1 0 0 29670SMALL 29671USER_CHARGES 29672@<TRIPOS>ATOM 29673 1 H1 1.8065 -0.5164 6.8299 H 1 UNCH 0.0000 29674 2 H2 2.8251 -1.7272 6.1087 H 1 UNCH 0.0000 29675 3 H3 1.0905 -1.7936 5.8168 H 1 UNCH 0.0000 29676 4 H4 1.9736 -1.9891 3.3549 H 1 UNCH 0.0000 29677 5 H5 3.0057 -0.6967 2.6842 H 1 UNCH 0.0000 29678 6 H6 3.5938 -1.7070 3.9791 H 1 UNCH 0.0000 29679 7 H7 4.1434 0.3233 5.3058 H 1 UNCH 0.0000 29680 8 H8 3.4769 1.4263 4.1092 H 1 UNCH 0.0000 29681 9 H9 2.9264 1.4975 5.7878 H 1 UNCH 0.0000 29682 10 S1 -0.0001 1.4249 5.4013 S.3 1 UNCH 0.0340 29683 11 N1 0.8118 0.4468 4.2546 N.3 1 UNCH -0.6340 29684 12 SI1 0.5033 0.9201 2.5682 SI 1 UNCH 1.4573 29685 13 CL1 2.0010 2.0328 1.7392 CL 1 UNCH -0.3701 29686 14 CL2 0.2338 -0.6989 1.3452 CL 1 UNCH -0.3701 29687 15 CL3 -1.1971 2.0301 2.2725 CL 1 UNCH -0.3701 29688 16 C1 2.1207 -0.2235 4.6651 C.3 1 UNCH 0.2700 29689 17 C2 1.9375 -1.1088 5.9245 C.3 1 UNCH 0.0000 29690 18 C3 2.6946 -1.2024 3.6028 C.3 1 UNCH 0.0000 29691 19 C4 3.2205 0.8189 4.9807 C.3 1 UNCH 0.0000 29692 20 N1F -0.8117 0.4465 6.5480 N.3 1 UNCH -0.6340 29693 21 SI1F -0.5033 0.9199 8.2344 SI 1 UNCH 1.4573 29694 22 C1F -2.1205 -0.2241 6.1375 C.3 1 UNCH 0.2700 29695 23 CL1F -2.0013 2.0322 9.0635 CL 1 UNCH -0.3701 29696 24 CL2F -0.2335 -0.6991 9.4574 CL 1 UNCH -0.3701 29697 25 CL3F 1.1968 2.0303 8.5302 CL 1 UNCH -0.3701 29698 26 C2F -1.9370 -1.1092 4.8781 C.3 1 UNCH 0.0000 29699 27 C3F -2.6942 -1.2031 7.1998 C.3 1 UNCH 0.0000 29700 28 C4F -3.2205 0.8181 5.8219 C.3 1 UNCH 0.0000 29701 29 H1F -1.8062 -0.5168 3.9727 H 1 UNCH 0.0000 29702 30 H2F -2.8245 -1.7279 4.6939 H 1 UNCH 0.0000 29703 31 H3F -1.0900 -1.7938 4.9857 H 1 UNCH 0.0000 29704 32 H4F -1.9729 -1.9897 7.4477 H 1 UNCH 0.0000 29705 33 H5F -3.0054 -0.6975 8.1184 H 1 UNCH 0.0000 29706 34 H6F -3.5932 -1.7079 6.8234 H 1 UNCH 0.0000 29707 35 H7F -4.1434 0.3223 5.4968 H 1 UNCH 0.0000 29708 36 H8F -3.4771 1.4254 6.6934 H 1 UNCH 0.0000 29709 37 H9F -2.9266 1.4969 5.0149 H 1 UNCH 0.0000 29710@<TRIPOS>BOND 29711 1 1 17 1 29712 2 2 17 1 29713 3 3 17 1 29714 4 4 18 1 29715 5 5 18 1 29716 6 6 18 1 29717 7 7 19 1 29718 8 8 19 1 29719 9 9 19 1 29720 10 10 11 1 29721 11 10 20 1 29722 12 11 12 1 29723 13 11 16 1 29724 14 12 13 1 29725 15 12 14 1 29726 16 12 15 1 29727 17 16 17 1 29728 18 16 18 1 29729 19 16 19 1 29730 20 20 21 1 29731 21 20 22 1 29732 22 21 23 1 29733 23 21 24 1 29734 24 21 25 1 29735 25 22 26 1 29736 26 22 27 1 29737 27 22 28 1 29738 28 26 29 1 29739 29 26 30 1 29740 30 26 31 1 29741 31 27 32 1 29742 32 27 33 1 29743 33 27 34 1 29744 34 28 35 1 29745 35 28 36 1 29746 36 28 37 1 29747@<TRIPOS>SUBSTRUCTURE 29748 1 UNCH 1 29749@<TRIPOS>COMMENT 29750COMMENT BIS(T-BUTYL(TRICHLOROSILYL)AMINO)SULFANE (AT 213 DEG.K) 29751@<TRIPOS>MOLECULE 29752JOFDUD 29753 16 15 1 0 0 29754SMALL 29755USER_CHARGES 29756@<TRIPOS>ATOM 29757 1 SI1 -1.0979 3.1305 3.3028 SI 1 UNCH 0.6415 29758 2 CL1 0.3065 0.5352 3.0348 CL 1 UNCH -0.2900 29759 3 C1 0.0238 1.9152 4.1213 C.3 1 UNCH 0.2095 29760 4 C2 -0.3567 3.8971 1.7888 C.3 1 UNCH -0.0805 29761 5 C3 -2.7928 2.4553 2.9863 C.3 1 UNCH -0.0805 29762 6 N1 -1.3216 4.4423 4.4272 N.2 1 UNCH -0.7000 29763 7 C4 -1.6976 5.4537 4.8801 C.1 1 UNCH 0.7870 29764 8 O1 -2.0758 6.4690 5.3330 O.2 1 UNCH -0.4870 29765 9 H1 -0.4060 1.5221 5.0469 H 1 UNCH 0.0000 29766 10 H2 0.9979 2.3530 4.3568 H 1 UNCH 0.0000 29767 11 H3 0.6154 4.3487 2.0096 H 1 UNCH 0.0000 29768 12 H4 -0.2069 3.1521 1.0014 H 1 UNCH 0.0000 29769 13 H5 -1.0049 4.6809 1.3845 H 1 UNCH 0.0000 29770 14 H6 -2.7635 1.6389 2.2581 H 1 UNCH 0.0000 29771 15 H7 -3.2415 2.0659 3.9054 H 1 UNCH 0.0000 29772 16 H8 -3.4591 3.2283 2.5909 H 1 UNCH 0.0000 29773@<TRIPOS>BOND 29774 1 1 3 1 29775 2 1 4 1 29776 3 1 5 1 29777 4 1 6 1 29778 5 2 3 1 29779 6 3 9 1 29780 7 3 10 1 29781 8 4 11 1 29782 9 4 12 1 29783 10 4 13 1 29784 11 5 14 1 29785 12 5 15 1 29786 13 5 16 1 29787 14 6 7 2 29788 15 7 8 2 29789@<TRIPOS>SUBSTRUCTURE 29790 1 UNCH 1 29791@<TRIPOS>COMMENT 29792COMMENT CHLOROMETHYL-DIMETHYLSILYL-ISOCYANATE (AT -90 DEG.C) 29793@<TRIPOS>MOLECULE 29794KAFXIY 29795 25 27 1 0 0 29796SMALL 29797USER_CHARGES 29798@<TRIPOS>ATOM 29799 1 CL1 2.1265 1.2811 3.6103 CL 1 UNCH -0.2900 29800 2 CL2 1.0284 0.0138 1.1585 CL 1 UNCH -0.2900 29801 3 O1 1.6819 -2.1503 3.9311 O.2 1 UNCH -0.5700 29802 4 C1 4.4154 -2.9939 2.7767 C.3 1 UNCH -0.2000 29803 5 C2 3.5425 -3.1521 1.5582 C.3 1 UNCH -0.2000 29804 6 C3 3.4769 -1.8986 2.3753 C.3 1 UNCH -0.0760 29805 7 C4 2.3117 -1.4917 3.1359 C.2 1 UNCH 0.5170 29806 8 C5 2.3321 -0.0848 2.4345 C.3 1 UNCH 0.6330 29807 9 C6 3.8319 -0.4830 1.9687 C.3 1 UNCH 0.1520 29808 10 C7 4.1462 -0.2714 0.4713 C.3 1 UNCH -0.1760 29809 11 C8 4.5514 1.0512 -0.1241 C.3 1 UNCH -0.2000 29810 12 C9 5.5151 -0.1039 -0.1316 C.3 1 UNCH -0.2000 29811 13 C10 4.9285 0.1005 2.8932 C.3 1 UNCH 0.0000 29812 14 H1 5.4789 -2.8630 2.6144 H 1 UNCH 0.1000 29813 15 H2 4.1707 -3.5865 3.6525 H 1 UNCH 0.1000 29814 16 H3 4.0340 -3.1380 0.5925 H 1 UNCH 0.1000 29815 17 H4 2.7167 -3.8539 1.6215 H 1 UNCH 0.1000 29816 18 H5 3.4418 -0.8555 -0.1179 H 1 UNCH 0.1000 29817 19 H6 4.1004 1.3421 -1.0674 H 1 UNCH 0.1000 29818 20 H7 4.7681 1.8883 0.5289 H 1 UNCH 0.1000 29819 21 H8 5.7132 -0.5902 -1.0815 H 1 UNCH 0.1000 29820 22 H9 6.3883 -0.0340 0.5049 H 1 UNCH 0.1000 29821 23 H10 4.7056 -0.0783 3.9515 H 1 UNCH 0.0000 29822 24 H11 5.9002 -0.3639 2.6958 H 1 UNCH 0.0000 29823 25 H12 5.0338 1.1809 2.7540 H 1 UNCH 0.0000 29824@<TRIPOS>BOND 29825 1 1 8 1 29826 2 2 8 1 29827 3 3 7 2 29828 4 4 5 1 29829 5 4 6 1 29830 6 4 14 1 29831 7 4 15 1 29832 8 5 6 1 29833 9 5 16 1 29834 10 5 17 1 29835 11 6 7 1 29836 12 6 9 1 29837 13 7 8 1 29838 14 8 9 1 29839 15 9 10 1 29840 16 9 13 1 29841 17 10 11 1 29842 18 10 12 1 29843 19 10 18 1 29844 20 11 12 1 29845 21 11 19 1 29846 22 11 20 1 29847 23 12 21 1 29848 24 12 22 1 29849 25 13 23 1 29850 26 13 24 1 29851 27 13 25 1 29852@<TRIPOS>SUBSTRUCTURE 29853 1 UNCH 1 29854@<TRIPOS>COMMENT 29855COMMENT 5,5-DICHLORO-6-METHYL-6-CYCLOPROPYLSPIRO(2.3)HEXAN-4-ONE (A 29856@<TRIPOS>MOLECULE 29857KAGBOJ 29858 35 37 1 0 0 29859SMALL 29860USER_CHARGES 29861@<TRIPOS>ATOM 29862 1 O1 6.1810 0.6051 1.8291 O.3 1 KAGB -0.1592 29863 2 C1 6.4470 1.8678 1.3307 C.2 1 KAGB 0.0483 29864 3 C2 7.6469 2.4648 1.3422 C.2 1 KAGB -0.1356 29865 4 C3 8.7893 1.7485 1.9286 C.2 1 KAGB 0.4694 29866 5 C4 9.5381 -0.3557 3.0413 C.2 1 KAGB -0.1500 29867 6 C5 9.2518 -1.6272 3.5405 C.2 1 KAGB -0.1500 29868 7 C6 7.9523 -2.1328 3.4617 C.2 1 KAGB -0.1500 29869 8 C7 6.9358 -1.3687 2.8839 C.2 1 KAGB -0.1500 29870 9 C8 7.2202 -0.0977 2.3847 C.2 1 KAGB 0.0825 29871 10 C9 8.5170 0.4051 2.4639 C.2 1 KAGB 0.0862 29872 11 O2 9.9041 2.2539 1.9631 O.2 1 KAGB -0.5700 29873 12 C10 5.2742 2.5464 0.7478 C.2 1 KAGB 0.0284 29874 13 C11 4.5752 3.5223 1.4937 C.2 1 KAGB 0.0825 29875 14 C12 3.4666 4.1565 0.9264 C.2 1 KAGB -0.1500 29876 15 C13 3.0530 3.8293 -0.3651 C.2 1 KAGB -0.1500 29877 16 C14 3.7405 2.8675 -1.1058 C.2 1 KAGB -0.1500 29878 17 C15 4.8522 2.2195 -0.5607 C.2 1 KAGB 0.0825 29879 18 O3 5.0518 3.7818 2.7552 O.3 1 KAGB -0.3625 29880 19 C16 4.3515 4.7335 3.5447 C.3 1 KAGB 0.2800 29881 20 O4 5.5942 1.2712 -1.2210 O.3 1 KAGB -0.3625 29882 21 C17 5.1648 0.8802 -2.5178 C.3 1 KAGB 0.2800 29883 22 H1 7.8286 3.4534 0.9433 H 1 KAGB 0.1500 29884 23 H2 10.5495 0.0399 3.1014 H 1 KAGB 0.1500 29885 24 H3 10.0419 -2.2235 3.9907 H 1 KAGB 0.1500 29886 25 H4 7.7308 -3.1237 3.8510 H 1 KAGB 0.1500 29887 26 H5 5.9249 -1.7628 2.8227 H 1 KAGB 0.1500 29888 27 H6 5.8481 0.1042 -2.8761 H 1 KAGB 0.0000 29889 28 H7 4.1587 0.4492 -2.4885 H 1 KAGB 0.0000 29890 29 H8 5.2174 1.7189 -3.2196 H 1 KAGB 0.0000 29891 30 H9 3.3837 2.6503 -2.1071 H 1 KAGB 0.1500 29892 31 H10 2.1894 4.3288 -0.7983 H 1 KAGB 0.1500 29893 32 H11 2.9012 4.9118 1.4621 H 1 KAGB 0.1500 29894 33 H12 4.8564 4.8003 4.5132 H 1 KAGB 0.0000 29895 34 H13 4.3826 5.7266 3.0847 H 1 KAGB 0.0000 29896 35 H14 3.3208 4.4129 3.7286 H 1 KAGB 0.0000 29897@<TRIPOS>BOND 29898 1 1 9 1 29899 2 1 2 1 29900 3 2 12 1 29901 4 2 3 2 29902 5 3 22 1 29903 6 3 4 1 29904 7 4 11 2 29905 8 4 10 1 29906 9 5 23 1 29907 10 5 10 1 29908 11 5 6 2 29909 12 6 24 1 29910 13 6 7 1 29911 14 7 25 1 29912 15 7 8 2 29913 16 8 26 1 29914 17 8 9 1 29915 18 9 10 2 29916 19 12 17 1 29917 20 12 13 2 29918 21 13 18 1 29919 22 13 14 1 29920 23 14 32 1 29921 24 14 15 2 29922 25 15 31 1 29923 26 15 16 1 29924 27 16 30 1 29925 28 16 17 2 29926 29 17 20 1 29927 30 18 19 1 29928 31 19 35 1 29929 32 19 34 1 29930 33 19 33 1 29931 34 20 21 1 29932 35 21 29 1 29933 36 21 28 1 29934 37 21 27 1 29935@<TRIPOS>SUBSTRUCTURE 29936 1 KAGB 1 29937@<TRIPOS>COMMENT 29938COMMENT 2-(2,6-DIMETHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE ACETIC ACID S 29939@<TRIPOS>MOLECULE 29940KAKGOS 29941 28 30 1 0 0 29942SMALL 29943USER_CHARGES 29944@<TRIPOS>ATOM 29945 1 S1 1.9555 5.6920 0.1288 S.3 1 UNCH -0.3185 29946 2 N1 3.6109 7.8033 -0.0630 N.3 1 UNCH -0.4020 29947 3 O1 3.2297 9.9580 0.8117 O.2 1 UNCH -0.5700 29948 4 C1 1.9655 6.7069 -1.3306 C.2 1 UNCH 0.1015 29949 5 C2 1.1526 6.5525 -2.4430 C.2 1 UNCH -0.1500 29950 6 C3 1.2443 7.4908 -3.4757 C.2 1 UNCH -0.1500 29951 7 C4 2.1325 8.5729 -3.3805 C.2 1 UNCH -0.1500 29952 8 C5 2.9456 8.7251 -2.2557 C.2 1 UNCH -0.1500 29953 9 C6 2.8570 7.7767 -1.2478 C.2 1 UNCH 0.1170 29954 10 C7 3.3147 8.7523 0.8826 C.2 1 UNCH 0.5770 29955 11 C8 3.0526 7.6845 1.9877 C.3 1 UNCH 0.0530 29956 12 C9 3.3890 6.6502 0.8495 C.3 1 UNCH 0.4420 29957 13 C10 4.6286 5.7732 0.9248 C.3 1 UNCH 0.0000 29958 14 C11 1.6272 7.7462 2.5452 C.3 1 UNCH 0.0000 29959 15 C12 4.0631 7.7650 3.1372 C.3 1 UNCH 0.0000 29960 16 H1 0.4490 5.7286 -2.5105 H 1 UNCH 0.1500 29961 17 H2 0.6130 7.3886 -4.3557 H 1 UNCH 0.1500 29962 18 H3 2.1840 9.3021 -4.1860 H 1 UNCH 0.1500 29963 19 H4 3.6273 9.5660 -2.1723 H 1 UNCH 0.1500 29964 20 H5 4.8196 5.2538 -0.0218 H 1 UNCH 0.0000 29965 21 H6 5.5289 6.3551 1.1490 H 1 UNCH 0.0000 29966 22 H7 4.5214 5.0148 1.7081 H 1 UNCH 0.0000 29967 23 H8 1.5060 8.6083 3.2109 H 1 UNCH 0.0000 29968 24 H9 0.8775 7.8537 1.7546 H 1 UNCH 0.0000 29969 25 H10 1.3951 6.8439 3.1208 H 1 UNCH 0.0000 29970 26 H11 3.8570 8.6279 3.7804 H 1 UNCH 0.0000 29971 27 H12 4.0171 6.8633 3.7570 H 1 UNCH 0.0000 29972 28 H13 5.0898 7.8777 2.7747 H 1 UNCH 0.0000 29973@<TRIPOS>BOND 29974 1 1 4 1 29975 2 1 12 1 29976 3 2 9 1 29977 4 2 10 am 29978 5 2 12 1 29979 6 3 10 2 29980 7 4 5 2 29981 8 4 9 1 29982 9 5 6 1 29983 10 5 16 1 29984 11 6 7 2 29985 12 6 17 1 29986 13 7 8 1 29987 14 7 18 1 29988 15 8 9 2 29989 16 8 19 1 29990 17 10 11 1 29991 18 11 12 1 29992 19 11 14 1 29993 20 11 15 1 29994 21 12 13 1 29995 22 13 20 1 29996 23 13 21 1 29997 24 13 22 1 29998 25 14 23 1 29999 26 14 24 1 30000 27 14 25 1 30001 28 15 26 1 30002 29 15 27 1 30003 30 15 28 1 30004@<TRIPOS>SUBSTRUCTURE 30005 1 UNCH 1 30006@<TRIPOS>COMMENT 30007COMMENT 5,6,6-TRIMETHYL-2,3-BENZO-4-THIA-1-AZABICYCLO(3.2.0)HEPTAN- 30008@<TRIPOS>MOLECULE 30009KAMCUW 30010 35 37 1 0 0 30011SMALL 30012USER_CHARGES 30013@<TRIPOS>ATOM 30014 1 BR1 3.2723 3.0814 10.2464 BR 1 KAMB -0.1430 30015 2 BR2 0.4975 2.1925 8.9922 BR 1 KAMB -0.1430 30016 3 C1 1.4501 3.5559 9.9342 C.3 1 KAMB 0.2860 30017 4 C2 0.7321 4.2676 11.0491 C.3 1 KAMB -0.2000 30018 5 C3 1.0040 4.9893 9.7536 C.3 1 KAMB -0.0600 30019 6 C4 2.1635 7.0251 10.6231 C.2 1 KAMB -0.0410 30020 7 C5 1.9924 6.0846 9.6794 C.2 1 KAMB -0.0256 30021 8 C6 2.8358 6.2398 8.4533 C.2 1 KAMB 0.6156 30022 9 O1 2.6686 5.5196 7.4730 O.2 1 KAMB -0.5700 30023 10 N1 3.7724 7.2290 8.4649 N.3 1 KAMB -0.4900 30024 11 C7 3.8881 8.2059 9.4134 C.2 1 KAMB 0.6900 30025 12 O2 4.6487 9.1546 9.2346 O.2 1 KAMB -0.5700 30026 13 N2 3.0856 8.0498 10.5307 N.3 1 KAMB -0.4691 30027 14 C8 0.6640 9.1473 13.9026 C.3 1 KAMB 0.2800 30028 15 O3 -0.1511 8.9938 12.7414 O.3 1 KAMB -0.6800 30029 16 C9 2.0752 9.6282 13.5470 C.3 1 KAMB 0.2800 30030 17 O4 2.7583 8.5658 12.8397 O.3 1 KAMB -0.5600 30031 18 C10 2.0898 10.8616 12.6406 C.3 1 KAMB 0.2800 30032 19 O5 3.2074 11.6895 12.9792 O.3 1 KAMB -0.6800 30033 20 C11 2.3030 10.2882 11.2626 C.3 1 KAMB 0.0000 30034 21 C12 3.1743 9.0774 11.5626 C.3 1 KAMB 0.5801 30035 22 H1 1.2957 4.5292 11.9377 H 1 KAMB 0.1000 30036 23 H2 -0.2943 3.9923 11.2653 H 1 KAMB 0.1000 30037 24 H3 0.1500 5.1586 9.1027 H 1 KAMB 0.1000 30038 25 H4 4.3155 7.3512 7.6250 H 1 KAMB 0.3700 30039 26 H5 4.2225 9.3846 11.6715 H 1 KAMB 0.0000 30040 27 H6 1.5553 7.0101 11.5237 H 1 KAMB 0.1500 30041 28 H7 2.6335 9.8046 14.4733 H 1 KAMB 0.0000 30042 29 H8 1.1897 11.4771 12.7278 H 1 KAMB 0.0000 30043 30 H9 3.2182 12.4405 12.3591 H 1 KAMB 0.4000 30044 31 H10 2.7887 10.9741 10.5616 H 1 KAMB 0.0000 30045 32 H11 1.3452 9.9796 10.8288 H 1 KAMB 0.0000 30046 33 H12 0.1745 9.8683 14.5648 H 1 KAMB 0.0000 30047 34 H13 0.7129 8.1748 14.4033 H 1 KAMB 0.0000 30048 35 H14 -1.0052 8.6374 13.0439 H 1 KAMB 0.4000 30049@<TRIPOS>BOND 30050 1 1 3 1 30051 2 2 3 1 30052 3 3 4 1 30053 4 3 5 1 30054 5 4 5 1 30055 6 4 22 1 30056 7 4 23 1 30057 8 5 7 1 30058 9 5 24 1 30059 10 6 7 2 30060 11 6 13 1 30061 12 6 27 1 30062 13 7 8 1 30063 14 8 9 2 30064 15 8 10 am 30065 16 10 11 am 30066 17 10 25 1 30067 18 11 12 2 30068 19 11 13 am 30069 20 13 21 1 30070 21 14 15 1 30071 22 14 16 1 30072 23 14 33 1 30073 24 14 34 1 30074 25 15 35 1 30075 26 16 17 1 30076 27 16 18 1 30077 28 16 28 1 30078 29 17 21 1 30079 30 18 19 1 30080 31 18 20 1 30081 32 18 29 1 30082 33 19 30 1 30083 34 20 21 1 30084 35 20 31 1 30085 36 20 32 1 30086 37 21 26 1 30087@<TRIPOS>SUBSTRUCTURE 30088 1 KAMB 1 30089@<TRIPOS>COMMENT 30090COMMENT 1-(2-DEOXY-BETA-D-RIBOFURANOSYL)-5-((1S)-2,2-DIBROMOCYCLOPR 30091@<TRIPOS>MOLECULE 30092KAMJAJ 30093 28 29 1 0 0 30094SMALL 30095USER_CHARGES 30096@<TRIPOS>ATOM 30097 1 CL1 4.0276 1.5203 1.3119 CL 1 KAMJ -0.1770 30098 2 C1 3.0345 1.7770 -0.0688 C.2 1 KAMJ 0.1770 30099 3 C2 1.7786 1.1733 -0.1406 C.2 1 KAMJ -0.1500 30100 4 C3 0.9713 1.3793 -1.2609 C.2 1 KAMJ -0.1500 30101 5 C4 1.4360 2.1862 -2.2996 C.2 1 KAMJ 0.0862 30102 6 C5 2.6884 2.8006 -2.2299 C.2 1 KAMJ -0.1500 30103 7 C6 3.4915 2.5899 -1.1075 C.2 1 KAMJ -0.1500 30104 8 C7 0.5913 2.4150 -3.4737 C.2 1 KAMJ -0.1432 30105 9 C8 -0.5638 3.3792 -3.3845 C.3 1 KAMJ 0.3166 30106 10 C9 -2.7689 2.4937 -4.2454 C.2 1 KAMJ 0.0365 30107 11 C10 -3.4670 1.7359 -2.4203 C.2 1 KAMJ 0.3660 30108 12 C11 1.8591 0.8089 -4.8396 C.3 1 KAMJ 0.0990 30109 13 N1 0.7958 1.8106 -4.6253 N.2 1 KAMJ 0.5300 30110 14 N2 -1.8401 2.6993 -3.2737 N.3 1 KAMJ 0.3140 30111 15 N3 -3.8147 1.8869 -3.7313 N.2 1 KAMJ -0.5653 30112 16 N4 -2.2636 2.2127 -2.0890 N.2 1 KAMJ -0.7068 30113 17 O1 0.0618 2.0952 -5.6298 O.3 1 KAMJ -0.6330 30114 18 H1 1.4207 0.5466 0.6726 H 1 KAMJ 0.1500 30115 19 H2 -0.0096 0.9110 -1.3072 H 1 KAMJ 0.1500 30116 20 H3 3.0453 3.4431 -3.0310 H 1 KAMJ 0.1500 30117 21 H4 4.4682 3.0634 -1.0440 H 1 KAMJ 0.1500 30118 22 H5 -0.5957 4.0454 -4.2531 H 1 KAMJ 0.0000 30119 23 H6 -0.4601 4.0136 -2.4965 H 1 KAMJ 0.0000 30120 24 H7 -2.6327 2.7916 -5.2764 H 1 KAMJ 0.1500 30121 25 H8 -4.1093 1.2650 -1.6873 H 1 KAMJ 0.1500 30122 26 H9 1.7242 0.3530 -5.8245 H 1 KAMJ 0.0000 30123 27 H10 1.7818 0.0344 -4.0732 H 1 KAMJ 0.0000 30124 28 H11 2.8273 1.3126 -4.8015 H 1 KAMJ 0.0000 30125@<TRIPOS>BOND 30126 1 1 2 1 30127 2 2 7 1 30128 3 2 3 2 30129 4 3 18 1 30130 5 3 4 1 30131 6 4 19 1 30132 7 4 5 2 30133 8 5 8 1 30134 9 5 6 1 30135 10 6 20 1 30136 11 6 7 2 30137 12 7 21 1 30138 13 8 13 2 30139 14 8 9 1 30140 15 9 23 1 30141 16 9 22 1 30142 17 9 14 1 30143 18 10 24 1 30144 19 10 15 2 30145 20 10 14 am 30146 21 11 25 1 30147 22 11 16 2 30148 23 11 15 am 30149 24 12 28 1 30150 25 12 27 1 30151 26 12 26 1 30152 27 12 13 1 30153 28 13 17 1 30154 29 14 16 1 30155@<TRIPOS>SUBSTRUCTURE 30156 1 KAMJ 1 30157@<TRIPOS>COMMENT 30158COMMENT N-(1-(4-CHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YL)ETHYLIDENE)M 30159@<TRIPOS>MOLECULE 30160KANWEB 30161 21 22 1 0 0 30162SMALL 30163USER_CHARGES 30164@<TRIPOS>ATOM 30165 1 S1 6.5006 2.5985 5.2856 S.3 1 UNCH 0.4414 30166 2 N1 6.3385 3.3333 3.8018 N.2 1 UNCH -0.5095 30167 3 N2 4.9688 2.8412 5.8876 N.2 1 UNCH -0.5095 30168 4 N3 7.6563 4.1806 0.9791 N.1 1 UNCH -0.5571 30169 5 N4 2.8526 2.4546 8.2947 N.1 1 UNCH -0.5571 30170 6 N5 4.0280 6.0709 -0.4657 N.1 1 UNCH -0.5571 30171 7 N6 -0.3414 4.5009 6.1884 N.1 1 UNCH -0.5571 30172 8 C1 5.0829 3.7857 3.7421 C.2 1 UNCH 0.2428 30173 9 C2 4.2945 3.5024 4.9428 C.2 1 UNCH 0.2428 30174 10 C3 4.5102 4.5007 2.6048 C.2 1 UNCH 0.0460 30175 11 C4 2.9004 3.9223 5.0563 C.2 1 UNCH 0.0460 30176 12 C5 3.0978 4.9012 2.7743 C.2 1 UNCH -0.1500 30177 13 C6 2.3735 4.6409 3.8774 C.2 1 UNCH -0.1500 30178 14 C7 5.1896 4.7947 1.4613 C.2 1 UNCH 0.1300 30179 15 C8 2.1144 3.6898 6.1443 C.2 1 UNCH 0.1300 30180 16 C9 6.5529 4.4392 1.2300 C.1 1 UNCH 0.4921 30181 17 C10 2.5568 3.0034 7.3155 C.1 1 UNCH 0.4921 30182 18 C11 4.5687 5.4976 0.3860 C.1 1 UNCH 0.4921 30183 19 C12 0.7574 4.1282 6.1901 C.1 1 UNCH 0.4921 30184 20 H1 2.5936 5.4395 1.9719 H 1 UNCH 0.1500 30185 21 H2 1.3408 4.9894 3.8798 H 1 UNCH 0.1500 30186@<TRIPOS>BOND 30187 1 1 2 1 30188 2 1 3 1 30189 3 2 8 2 30190 4 3 9 2 30191 5 4 16 3 30192 6 5 17 3 30193 7 6 18 3 30194 8 7 19 3 30195 9 8 9 1 30196 10 8 10 1 30197 11 9 11 1 30198 12 10 12 1 30199 13 10 14 2 30200 14 11 13 1 30201 15 11 15 2 30202 16 12 13 2 30203 17 12 20 1 30204 18 13 21 1 30205 19 14 16 1 30206 20 14 18 1 30207 21 15 17 1 30208 22 15 19 1 30209@<TRIPOS>SUBSTRUCTURE 30210 1 UNCH 1 30211@<TRIPOS>COMMENT 30212COMMENT 4,7-BIS(DICYANOMETHYLENE)-4,7-DIHYDRO-2,1,3-BENZOTHIADIAZOL 30213@<TRIPOS>MOLECULE 30214KANZOO 30215 40 43 1 0 0 30216SMALL 30217USER_CHARGES 30218@<TRIPOS>ATOM 30219 1 CL1 0.7223 9.5045 4.5190 CL 1 UNCH -0.1770 30220 2 CL2 2.7366 7.5498 8.8187 CL 1 UNCH -0.1770 30221 3 CL3 4.6508 2.8111 7.0632 CL 1 UNCH -0.1770 30222 4 N1 1.8548 7.1759 4.5328 N.2 1 UNCH -0.6200 30223 5 C1 1.5215 8.2167 5.2958 C.2 1 UNCH 0.7970 30224 6 N2 1.7744 8.3574 6.5885 N.2 1 UNCH -0.6200 30225 7 C2 2.4282 7.3123 7.1349 C.2 1 UNCH 0.4870 30226 8 N3 3.5080 5.1362 7.0964 N.2 1 UNCH -0.6200 30227 9 C3 3.8233 4.1011 6.3196 C.2 1 UNCH 0.7970 30228 10 N4 3.5506 3.9729 5.0249 N.2 1 UNCH -0.6200 30229 11 C4 2.9082 5.0060 4.4462 C.2 1 UNCH 0.4100 30230 12 C5 2.5031 6.1528 5.1452 C.2 1 UNCH 0.3100 30231 13 C6 2.8448 6.1514 6.4921 C.2 1 UNCH 0.3100 30232 14 N5 2.5128 4.8889 3.0930 N.3 1 UNCH -0.8691 30233 15 C7 3.3948 4.0882 2.2552 C.3 1 UNCH 0.6491 30234 16 C8 2.7395 3.8474 0.8791 C.3 1 UNCH 0.2800 30235 17 C9 3.7863 4.2876 -0.0983 C.3 1 UNCH 0.2800 30236 18 C10 4.6530 5.2645 0.6715 C.3 1 UNCH 0.2800 30237 19 C11 4.1757 6.7197 0.5808 C.3 1 UNCH 0.2800 30238 20 C12 3.6052 2.0155 -0.1842 C.3 1 UNCH 0.5600 30239 21 C13 4.3209 0.8959 0.5586 C.3 1 UNCH 0.0000 30240 22 C14 3.0872 1.5330 -1.5350 C.3 1 UNCH 0.0000 30241 23 O1 2.4929 2.4673 0.5924 O.3 1 UNCH -0.5600 30242 24 O2 4.5230 3.0923 -0.3921 O.3 1 UNCH -0.5600 30243 25 O3 4.6027 4.8400 2.0485 O.3 1 UNCH -0.5600 30244 26 O4 2.8046 6.8478 0.9565 O.3 1 UNCH -0.6800 30245 27 H1 2.4453 5.8278 2.6863 H 1 UNCH 0.4000 30246 28 H2 3.6464 3.1308 2.7247 H 1 UNCH 0.0000 30247 29 H3 1.7979 4.3960 0.7724 H 1 UNCH 0.0000 30248 30 H4 3.3908 4.6817 -1.0394 H 1 UNCH 0.0000 30249 31 H5 5.7002 5.2103 0.3549 H 1 UNCH 0.0000 30250 32 H6 4.2861 7.0941 -0.4416 H 1 UNCH 0.0000 30251 33 H7 4.7614 7.3476 1.2599 H 1 UNCH 0.0000 30252 34 H8 3.6434 0.0624 0.7716 H 1 UNCH 0.0000 30253 35 H9 5.1798 0.5259 -0.0112 H 1 UNCH 0.0000 30254 36 H10 4.7047 1.2549 1.5200 H 1 UNCH 0.0000 30255 37 H11 2.3716 0.7125 -1.4162 H 1 UNCH 0.0000 30256 38 H12 2.5656 2.3415 -2.0600 H 1 UNCH 0.0000 30257 39 H13 3.9079 1.2048 -2.1814 H 1 UNCH 0.0000 30258 40 H14 2.5874 7.7981 0.9137 H 1 UNCH 0.4000 30259@<TRIPOS>BOND 30260 1 1 5 1 30261 2 2 7 1 30262 3 3 9 1 30263 4 4 5 2 30264 5 4 12 1 30265 6 5 6 am 30266 7 6 7 2 30267 8 7 13 1 30268 9 8 9 2 30269 10 8 13 1 30270 11 9 10 am 30271 12 10 11 2 30272 13 11 12 1 30273 14 11 14 am 30274 15 12 13 2 30275 16 14 15 1 30276 17 14 27 1 30277 18 15 16 1 30278 19 15 25 1 30279 20 15 28 1 30280 21 16 17 1 30281 22 16 23 1 30282 23 16 29 1 30283 24 17 18 1 30284 25 17 24 1 30285 26 17 30 1 30286 27 18 19 1 30287 28 18 25 1 30288 29 18 31 1 30289 30 19 26 1 30290 31 19 32 1 30291 32 19 33 1 30292 33 20 21 1 30293 34 20 22 1 30294 35 20 23 1 30295 36 20 24 1 30296 37 21 34 1 30297 38 21 35 1 30298 39 21 36 1 30299 40 22 37 1 30300 41 22 38 1 30301 42 22 39 1 30302 43 26 40 1 30303@<TRIPOS>SUBSTRUCTURE 30304 1 UNCH 1 30305@<TRIPOS>COMMENT 30306COMMENT 2,4,6-TRICHLORO-8-(2,3-O-ISOPROPYLIDENE-BETA-D-RIBOFURANOSY 30307@<TRIPOS>MOLECULE 30308KAPCUZ 30309 18 18 1 0 0 30310SMALL 30311USER_CHARGES 30312@<TRIPOS>ATOM 30313 1 S1 1.8261 2.5294 9.6157 S.2 1 KAPC -0.7500 30314 2 S2 2.5771 1.4689 12.3782 S.3 1 KAPC -0.7500 30315 3 N1 5.2566 2.6491 10.2937 N.3 1 KAPC -0.7640 30316 4 N2 4.3887 4.3008 11.4081 N.2 1 KAPC -0.7640 30317 5 C1 2.8185 2.3465 10.9625 C.2 1 KAPC 0.6960 30318 6 C2 6.2417 3.6033 10.4353 C.2 1 KAPC 0.2000 30319 7 C3 5.6981 4.6385 11.1387 C.2 1 KAPC 0.2000 30320 8 C4 4.1107 3.0741 10.8906 C.2 1 KAPC 0.6040 30321 9 C5 5.3801 1.3691 9.6056 C.3 1 KAPC 0.5140 30322 10 C6 3.4185 5.1040 12.1434 C.3 1 KAPC 0.5140 30323 11 H1 7.2132 3.4187 10.0131 H 1 KAPC 0.1500 30324 12 H2 6.0765 5.5832 11.4857 H 1 KAPC 0.1500 30325 13 H3 6.4300 1.1764 9.3671 H 1 KAPC 0.0000 30326 14 H4 4.8051 1.4023 8.6770 H 1 KAPC 0.0000 30327 15 H5 5.0154 0.5655 10.2495 H 1 KAPC 0.0000 30328 16 H6 3.8150 6.1111 12.3014 H 1 KAPC 0.0000 30329 17 H7 3.2291 4.6405 13.1145 H 1 KAPC 0.0000 30330 18 H8 2.4908 5.1800 11.5714 H 1 KAPC 0.0000 30331@<TRIPOS>BOND 30332 1 1 5 2 30333 2 2 5 1 30334 3 3 9 1 30335 4 3 8 am 30336 5 3 6 1 30337 6 4 10 1 30338 7 4 8 2 30339 8 4 7 1 30340 9 5 8 1 30341 10 6 11 1 30342 11 6 7 2 30343 12 7 12 1 30344 13 9 15 1 30345 14 9 14 1 30346 15 9 13 1 30347 16 10 18 1 30348 17 10 17 1 30349 18 10 16 1 30350@<TRIPOS>SUBSTRUCTURE 30351 1 KAPC 1 30352@<TRIPOS>COMMENT 30353COMMENT 1,3-DIMETHYLIMIDAZOLIUM-2-DITHIOCARBOXYLATE (AT 130 DEG.K) 30354@<TRIPOS>MOLECULE 30355KARYAD 30356 30 32 1 0 0 30357SMALL 30358USER_CHARGES 30359@<TRIPOS>ATOM 30360 1 S1 3.1395 4.5334 5.5392 S.1 1 KARY 1.0896 30361 2 O1 4.3218 4.7500 6.3500 O.2 1 KARY -0.6500 30362 3 O2 1.8397 4.9647 6.0136 O.2 1 KARY -0.6500 30363 4 N1 1.1829 1.5534 6.3080 N.1 1 KARY -0.5571 30364 5 C1 3.0765 2.8200 5.0199 C.3 1 KARY 0.3052 30365 6 C2 3.4156 5.2454 3.8811 C.3 1 KARY 0.1052 30366 7 C3 3.7363 4.0167 2.9968 C.3 1 KARY 0.0000 30367 8 C4 5.1488 3.3908 3.1191 C.3 1 KARY 0.0000 30368 9 C5 4.8678 1.9752 3.6523 C.3 1 KARY 0.0000 30369 10 C6 4.4271 2.0775 5.1235 C.3 1 KARY 0.0000 30370 11 C7 2.8319 2.8557 3.4882 C.3 1 KARY 0.0000 30371 12 C8 3.5556 1.6214 2.9625 C.3 1 KARY 0.0000 30372 13 C9 2.0124 2.1560 5.7637 C.1 1 KARY 0.3571 30373 14 C10 4.5199 6.3057 3.9007 C.3 1 KARY 0.0000 30374 15 C11 2.1206 5.9158 3.3788 C.3 1 KARY 0.0000 30375 16 H1 3.5470 4.2404 1.9391 H 1 KARY 0.0000 30376 17 H2 5.8375 3.9330 3.7697 H 1 KARY 0.0000 30377 18 H3 5.6071 3.3316 2.1246 H 1 KARY 0.0000 30378 19 H4 5.6865 1.2716 3.4892 H 1 KARY 0.0000 30379 20 H5 4.2990 1.0659 5.5301 H 1 KARY 0.0000 30380 21 H6 5.1822 2.5792 5.7342 H 1 KARY 0.0000 30381 22 H7 1.7861 2.9407 3.1819 H 1 KARY 0.0000 30382 23 H8 3.6342 1.6024 1.8706 H 1 KARY 0.0000 30383 24 H9 3.1201 0.6818 3.3169 H 1 KARY 0.0000 30384 25 H10 4.2192 7.1677 4.5077 H 1 KARY 0.0000 30385 26 H11 4.7334 6.6661 2.8884 H 1 KARY 0.0000 30386 27 H12 5.4569 5.9402 4.3289 H 1 KARY 0.0000 30387 28 H13 2.2464 6.2930 2.3576 H 1 KARY 0.0000 30388 29 H14 1.2713 5.2248 3.3745 H 1 KARY 0.0000 30389 30 H15 1.8435 6.7655 4.0133 H 1 KARY 0.0000 30390@<TRIPOS>BOND 30391 1 1 2 2 30392 2 1 3 2 30393 3 1 5 1 30394 4 1 6 1 30395 5 4 13 3 30396 6 5 10 1 30397 7 5 11 1 30398 8 5 13 1 30399 9 6 7 1 30400 10 6 14 1 30401 11 6 15 1 30402 12 7 8 1 30403 13 7 11 1 30404 14 7 16 1 30405 15 8 9 1 30406 16 8 17 1 30407 17 8 18 1 30408 18 9 10 1 30409 19 9 12 1 30410 20 9 19 1 30411 21 10 20 1 30412 22 10 21 1 30413 23 11 12 1 30414 24 11 22 1 30415 25 12 23 1 30416 26 12 24 1 30417 27 14 25 1 30418 28 14 26 1 30419 29 14 27 1 30420 30 15 28 1 30421 31 15 29 1 30422 32 15 30 1 30423@<TRIPOS>SUBSTRUCTURE 30424 1 KARY 1 30425@<TRIPOS>COMMENT 30426COMMENT 1-CYANO-3,3-DIMETHYL-2-THIATRICYCLO(3.2.1.1-6,8-)NONANE 2,2 30427@<TRIPOS>MOLECULE 30428KASBAH 30429 20 20 1 0 0 30430SMALL 30431USER_CHARGES 30432@<TRIPOS>ATOM 30433 1 C1 -3.6165 2.0841 5.7943 C.2 1 UNCH -0.1435 30434 2 C2 -4.2785 1.0821 5.0686 C.2 1 UNCH -0.1500 30435 3 C3 -5.5522 0.6585 5.4498 C.2 1 UNCH -0.1500 30436 4 C4 -6.1733 1.2267 6.5602 C.2 1 UNCH -0.1500 30437 5 C5 -5.5218 2.2173 7.2923 C.2 1 UNCH -0.1500 30438 6 C6 -4.2481 2.6444 6.9140 C.2 1 UNCH -0.1500 30439 7 C7 -2.2262 2.5246 5.3897 C.3 1 UNCH 0.4992 30440 8 N1 -1.1685 1.5635 5.7770 N.3 1 UNCH -0.5477 30441 9 N2 0.0620 1.6512 5.1328 N.2 1 UNCH 1.1060 30442 10 C8 -1.0975 1.0024 6.9888 C.1 1 UNCH 0.6831 30443 11 N3 -1.0697 0.5528 8.0566 N.1 1 UNCH -0.5571 30444 12 O1 0.9265 0.8378 5.4615 O.3 1 UNCH -0.5200 30445 13 O2 0.1488 2.5287 4.2719 O.2 1 UNCH -0.5200 30446 14 H1 -3.8063 0.6222 4.2027 H 1 UNCH 0.1500 30447 15 H2 -6.0597 -0.1186 4.8835 H 1 UNCH 0.1500 30448 16 H3 -7.1640 0.8931 6.8589 H 1 UNCH 0.1500 30449 17 H4 -6.0052 2.6535 8.1632 H 1 UNCH 0.1500 30450 18 H5 -3.7544 3.4124 7.5060 H 1 UNCH 0.1500 30451 19 H6 -2.0019 3.5048 5.8308 H 1 UNCH 0.0000 30452 20 H7 -2.2455 2.6694 4.3016 H 1 UNCH 0.0000 30453@<TRIPOS>BOND 30454 1 1 2 2 30455 2 1 6 1 30456 3 1 7 1 30457 4 2 3 1 30458 5 2 14 1 30459 6 3 4 2 30460 7 3 15 1 30461 8 4 5 1 30462 9 4 16 1 30463 10 5 6 2 30464 11 5 17 1 30465 12 6 18 1 30466 13 7 8 1 30467 14 7 19 1 30468 15 7 20 1 30469 16 8 9 1 30470 17 8 10 1 30471 18 9 12 1 30472 19 9 13 2 30473 20 10 11 3 30474@<TRIPOS>SUBSTRUCTURE 30475 1 UNCH 1 30476@<TRIPOS>COMMENT 30477COMMENT N-CYANO-N-NITROTOLYLAMINE (AT 225 DEG.K) 30478@<TRIPOS>MOLECULE 30479KASBOV 30480 25 25 1 0 0 30481SMALL 30482USER_CHARGES 30483@<TRIPOS>ATOM 30484 1 C1 -0.2076 2.3178 -0.6358 C.2 1 KASB 0.0730 30485 2 C2 0.5755 3.4738 -0.5783 C.2 1 KASB -0.1500 30486 3 C3 0.9277 4.0268 0.6589 C.2 1 KASB 0.0825 30487 4 C4 0.4878 3.4108 1.8497 C.2 1 KASB 0.0825 30488 5 C5 -0.2958 2.2537 1.7799 C.2 1 KASB -0.1500 30489 6 C6 -0.6420 1.7095 0.5404 C.2 1 KASB -0.1500 30490 7 C7 -0.5642 1.7575 -1.9027 C.1 1 KASB -0.0730 30491 8 C8 -0.8639 1.2866 -2.9667 C.1 1 KASB -0.1050 30492 9 C9 -1.2225 0.7233 -4.2352 C.2 1 KASB 0.8250 30493 10 C10 2.1547 5.8079 -0.3614 C.3 1 KASB 0.2800 30494 11 C11 0.4522 3.4236 4.2396 C.3 1 KASB 0.2800 30495 12 O1 -0.7423 1.4024 -5.2924 O.3 1 KASB -0.6500 30496 13 O2 -1.9016 -0.2812 -4.3580 O.2 1 KASB -0.5700 30497 14 O3 1.6919 5.1578 0.8134 O.3 1 KASB -0.3625 30498 15 O4 0.8759 4.0149 3.0200 O.3 1 KASB -0.3625 30499 16 H1 0.8986 3.9247 -1.5107 H 1 KASB 0.1500 30500 17 H2 -0.6539 1.7500 2.6713 H 1 KASB 0.1500 30501 18 H3 -1.2518 0.8095 0.5030 H 1 KASB 0.1500 30502 19 H4 -1.0731 0.8938 -6.0602 H 1 KASB 0.5000 30503 20 H5 2.8139 5.1538 -0.9415 H 1 KASB 0.0000 30504 21 H6 1.3182 6.1683 -0.9692 H 1 KASB 0.0000 30505 22 H7 2.7401 6.6794 -0.0528 H 1 KASB 0.0000 30506 23 H8 -0.6396 3.4263 4.3219 H 1 KASB 0.0000 30507 24 H9 0.8560 2.4118 4.3496 H 1 KASB 0.0000 30508 25 H10 0.8481 4.0296 5.0603 H 1 KASB 0.0000 30509@<TRIPOS>BOND 30510 1 1 7 1 30511 2 1 6 2 30512 3 1 2 1 30513 4 2 16 1 30514 5 2 3 2 30515 6 3 14 1 30516 7 3 4 1 30517 8 4 15 1 30518 9 4 5 2 30519 10 5 17 1 30520 11 5 6 1 30521 12 6 18 1 30522 13 7 8 3 30523 14 8 9 1 30524 15 9 13 2 30525 16 9 12 1 30526 17 10 22 1 30527 18 10 21 1 30528 19 10 20 1 30529 20 10 14 1 30530 21 11 25 1 30531 22 11 24 1 30532 23 11 23 1 30533 24 11 15 1 30534 25 12 19 1 30535@<TRIPOS>SUBSTRUCTURE 30536 1 KASB 1 30537@<TRIPOS>COMMENT 30538COMMENT (3,4-DIMETHOXYPHENYL)PROPIOLIC ACID 30539@<TRIPOS>MOLECULE 30540KATNAU 30541 31 33 1 0 0 30542SMALL 30543USER_CHARGES 30544@<TRIPOS>ATOM 30545 1 S1 1.2097 2.9281 0.0253 S.1 1 UNCH 1.4650 30546 2 O1 0.5053 4.1778 0.2446 O.2 1 UNCH -0.6500 30547 3 O2 0.7286 1.6927 0.6151 O.2 1 UNCH -0.6500 30548 4 N1 1.3901 2.7055 -1.5667 N.2 1 UNCH -0.6380 30549 5 N2 3.9357 3.2968 0.0376 N.2 1 UNCH -0.6210 30550 6 N3 4.1941 3.1482 -3.5594 N.3 1 UNCH -0.5000 30551 7 N4 2.8863 2.7173 -3.4305 N.3 1 UNCH -0.4191 30552 8 C1 2.8492 3.1884 0.7603 C.2 1 UNCH 0.3868 30553 9 C2 3.8061 3.2014 -1.3070 C.2 1 UNCH 0.1854 30554 10 C3 2.5619 2.8486 -2.0769 C.2 1 UNCH 0.4856 30555 11 C4 4.7300 3.3347 -2.2790 C.2 1 UNCH -0.0382 30556 12 C5 1.9306 3.0556 -4.4694 C.3 1 UNCH 0.3691 30557 13 C6 6.1804 3.6192 -2.0982 C.3 1 UNCH 0.1382 30558 14 C7 2.9835 3.2918 2.2558 C.2 1 UNCH 0.0862 30559 15 C8 4.2724 3.3337 2.8153 C.2 1 UNCH -0.1500 30560 16 C9 4.4498 3.4315 4.1976 C.2 1 UNCH -0.1500 30561 17 C10 3.3424 3.4908 5.0382 C.2 1 UNCH -0.1500 30562 18 C11 2.0594 3.4538 4.4977 C.2 1 UNCH -0.1500 30563 19 C12 1.8780 3.3560 3.1139 C.2 1 UNCH -0.1500 30564 20 H3 4.7989 2.5971 -4.1724 H 1 UNCH 0.4000 30565 21 H4 2.3359 2.8063 -5.4556 H 1 UNCH 0.0000 30566 22 H5 1.6972 4.1252 -4.4494 H 1 UNCH 0.0000 30567 23 H6 1.0021 2.4907 -4.3386 H 1 UNCH 0.0000 30568 24 H7 6.4486 3.7291 -1.0426 H 1 UNCH 0.0000 30569 25 H8 6.4521 4.5472 -2.6114 H 1 UNCH 0.0000 30570 26 H9 6.7832 2.8056 -2.5143 H 1 UNCH 0.0000 30571 27 H10 5.1555 3.2887 2.1808 H 1 UNCH 0.1500 30572 28 H11 5.4531 3.4615 4.6154 H 1 UNCH 0.1500 30573 29 H12 3.4778 3.5669 6.1143 H 1 UNCH 0.1500 30574 30 H13 1.1930 3.5021 5.1538 H 1 UNCH 0.1500 30575 31 H14 0.8552 3.3372 2.7468 H 1 UNCH 0.1500 30576@<TRIPOS>BOND 30577 1 1 2 2 30578 2 1 3 2 30579 3 1 4 1 30580 4 1 8 1 30581 5 4 10 2 30582 6 5 8 2 30583 7 5 9 1 30584 8 6 7 1 30585 9 6 11 1 30586 10 6 20 1 30587 11 7 10 am 30588 12 7 12 1 30589 13 8 14 1 30590 14 9 10 1 30591 15 9 11 2 30592 16 11 13 1 30593 17 12 21 1 30594 18 12 22 1 30595 19 12 23 1 30596 20 13 24 1 30597 21 13 25 1 30598 22 13 26 1 30599 23 14 15 1 30600 24 14 19 2 30601 25 15 16 2 30602 26 15 27 1 30603 27 16 17 1 30604 28 16 28 1 30605 29 17 18 2 30606 30 17 29 1 30607 31 18 19 1 30608 32 18 30 1 30609 33 19 31 1 30610@<TRIPOS>SUBSTRUCTURE 30611 1 UNCH 1 30612@<TRIPOS>COMMENT 30613COMMENT 3-PHENYL-5,7-DIMETHYL-6H-PYRAZOLO(3,4-C)(1,2,4)THIADIAZINE 30614@<TRIPOS>MOLECULE 30615KAVFUI 30616 13 13 1 0 0 30617SMALL 30618USER_CHARGES 30619@<TRIPOS>ATOM 30620 1 N1 -3.4414 10.6904 3.6492 N.3 1 UNCH 0.4592 30621 2 N2 -4.6202 10.9655 2.8835 N.2 1 UNCH 0.8840 30622 3 O1 -4.6665 12.1068 2.4234 O.3 1 UNCH -0.5200 30623 4 O2 -5.4008 10.0161 2.8071 O.2 1 UNCH -0.5200 30624 5 C1 -2.4181 11.5743 3.8867 C.2 1 UNCH 0.0365 30625 6 H1 -2.4178 12.5875 3.5013 H 1 UNCH 0.1500 30626 7 N3 -1.4679 11.0367 4.6241 N.2 1 UNCH -0.5653 30627 8 C2 -1.8993 9.7476 4.8727 C.2 1 UNCH 0.3062 30628 9 N4 -1.1118 8.8264 5.6647 N.2 1 UNCH 0.9610 30629 10 O3 -1.5899 7.6946 5.8273 O.3 1 UNCH -0.5200 30630 11 O4 -0.0334 9.2300 6.1158 O.2 1 UNCH -0.5200 30631 12 C3 -3.1214 9.5085 4.2784 C.2 1 UNCH -0.3016 30632 13 H2 -3.7624 8.6371 4.2505 H 1 UNCH 0.1500 30633@<TRIPOS>BOND 30634 1 1 2 1 30635 2 1 5 am 30636 3 1 12 1 30637 4 2 3 1 30638 5 2 4 2 30639 6 5 6 1 30640 7 5 7 2 30641 8 7 8 1 30642 9 8 9 1 30643 10 8 12 2 30644 11 9 10 1 30645 12 9 11 2 30646 13 12 13 1 30647@<TRIPOS>SUBSTRUCTURE 30648 1 UNCH 1 30649@<TRIPOS>COMMENT 30650COMMENT 1,4-DINITROIMIDAZOLE (AT 173 DEG.K) 30651@<TRIPOS>MOLECULE 30652KAVTEG 30653 28 29 1 0 0 30654SMALL 30655USER_CHARGES 30656@<TRIPOS>ATOM 30657 1 N1 4.5031 6.2062 11.3556 N.3 1 UNCH -0.6400 30658 2 C1 3.6735 5.0625 11.7149 C.3 1 UNCH 0.5500 30659 3 O1 3.2097 4.3093 10.6007 O.3 1 UNCH -0.5600 30660 4 C2 2.3905 5.1091 9.7397 C.3 1 UNCH 0.2800 30661 5 C3 3.2817 6.1899 9.1463 C.3 1 UNCH 0.0000 30662 6 C4 3.9446 7.0054 10.2697 C.3 1 UNCH 0.2700 30663 7 C5 5.1861 7.7160 9.7678 C.3 1 UNCH 0.0610 30664 8 C6 6.2121 6.6333 9.9014 C.2 1 UNCH 0.6590 30665 9 O2 7.2915 6.5981 9.3314 O.2 1 UNCH -0.5700 30666 10 O3 5.7417 5.6819 10.7722 O.3 1 UNCH -0.0500 30667 11 C7 1.8086 4.2095 8.6408 C.3 1 UNCH 0.2800 30668 12 O4 0.8425 3.2853 9.1785 O.3 1 UNCH -0.4300 30669 13 C8 -0.3889 3.8067 9.4238 C.2 1 UNCH 0.6590 30670 14 O5 -0.7137 4.9710 9.2365 O.2 1 UNCH -0.5700 30671 15 C9 -1.2974 2.7483 9.9688 C.3 1 UNCH 0.0610 30672 16 H1 2.8117 5.3981 12.3050 H 1 UNCH 0.0000 30673 17 H2 4.2397 4.3849 12.3637 H 1 UNCH 0.0000 30674 18 H3 1.5814 5.5503 10.3339 H 1 UNCH 0.0000 30675 19 H4 2.7027 6.8562 8.4959 H 1 UNCH 0.0000 30676 20 H5 4.0477 5.7157 8.5182 H 1 UNCH 0.0000 30677 21 H6 3.2187 7.7254 10.6650 H 1 UNCH 0.0000 30678 22 H7 5.4722 8.5549 10.4101 H 1 UNCH 0.0000 30679 23 H8 5.0945 8.0399 8.7279 H 1 UNCH 0.0000 30680 24 H9 2.5996 3.5962 8.1950 H 1 UNCH 0.0000 30681 25 H10 1.3514 4.7953 7.8342 H 1 UNCH 0.0000 30682 26 H11 -2.2881 3.1769 10.1451 H 1 UNCH 0.0000 30683 27 H12 -0.9042 2.3755 10.9179 H 1 UNCH 0.0000 30684 28 H13 -1.3947 1.9346 9.2457 H 1 UNCH 0.0000 30685@<TRIPOS>BOND 30686 1 1 2 1 30687 2 1 6 1 30688 3 1 10 1 30689 4 2 3 1 30690 5 2 16 1 30691 6 2 17 1 30692 7 3 4 1 30693 8 4 5 1 30694 9 4 11 1 30695 10 4 18 1 30696 11 5 6 1 30697 12 5 19 1 30698 13 5 20 1 30699 14 6 7 1 30700 15 6 21 1 30701 16 7 8 1 30702 17 7 22 1 30703 18 7 23 1 30704 19 8 9 2 30705 20 8 10 1 30706 21 11 12 1 30707 22 11 24 1 30708 23 11 25 1 30709 24 12 13 1 30710 25 13 14 2 30711 26 13 15 1 30712 27 15 26 1 30713 28 15 27 1 30714 29 15 28 1 30715@<TRIPOS>SUBSTRUCTURE 30716 1 UNCH 1 30717@<TRIPOS>COMMENT 30718COMMENT (4S*,6R*)-(8-OXO-3,9-DIOXA-1-AZA-4-BICYCLO(4.3.0)NONANYL)ME 30719@<TRIPOS>MOLECULE 30720KECSIU 30721 30 30 1 0 0 30722SMALL 30723USER_CHARGES 30724@<TRIPOS>ATOM 30725 1 S1 1.2663 6.7777 5.1475 S.3 1 UNCH -0.2020 30726 2 S2 -1.2330 8.2626 2.8906 S.2 1 UNCH -0.3800 30727 3 F1 2.0540 10.1709 1.9493 F 1 UNCH -0.3400 30728 4 F2 0.3829 9.5740 0.6989 F 1 UNCH -0.3400 30729 5 F3 2.6628 8.1206 0.2178 F 1 UNCH -0.3400 30730 6 F4 2.7884 7.5097 2.2971 F 1 UNCH -0.3400 30731 7 F5 0.2367 4.3174 6.5874 F 1 UNCH -0.3400 30732 8 F6 1.4155 4.5058 8.3904 F 1 UNCH -0.3400 30733 9 F7 2.6108 3.8942 5.0973 F 1 UNCH -0.3400 30734 10 F8 3.7778 4.1624 6.9164 F 1 UNCH -0.3400 30735 11 C1 1.3675 8.5105 5.2926 C.2 1 UNCH 0.1010 30736 12 C2 1.9765 9.1187 6.4650 C.2 1 UNCH -0.1500 30737 13 C3 2.3368 8.4614 7.5780 C.2 1 UNCH -0.1382 30738 14 C4 2.1178 7.0392 7.7219 C.2 1 UNCH -0.1500 30739 15 C5 1.6696 6.2178 6.7541 C.2 1 UNCH -0.0372 30740 16 C6 2.9635 9.1608 8.7516 C.3 1 UNCH 0.1382 30741 17 C7 0.9526 9.3194 4.2977 C.2 1 UNCH -0.1356 30742 18 C8 0.3333 8.8973 2.9990 C.2 1 UNCH 0.3046 30743 19 C9 1.1629 9.1523 1.7411 C.3 1 UNCH 0.7410 30744 20 C10 1.9122 7.8893 1.3301 C.3 1 UNCH 0.6800 30745 21 C11 1.4615 4.7342 7.0353 C.3 1 UNCH 0.8182 30746 22 C12 2.5451 3.8199 6.4514 C.3 1 UNCH 0.6800 30747 23 H1 2.1451 10.1938 6.4257 H 1 UNCH 0.1500 30748 24 H2 2.3411 6.6263 8.7058 H 1 UNCH 0.1500 30749 25 H3 3.0935 10.2331 8.5695 H 1 UNCH 0.0000 30750 26 H4 3.9523 8.7407 8.9656 H 1 UNCH 0.0000 30751 27 H5 2.3382 9.0512 9.6444 H 1 UNCH 0.0000 30752 28 H6 1.0843 10.3976 4.3676 H 1 UNCH 0.1500 30753 29 H7 1.2425 7.0522 1.1148 H 1 UNCH 0.0000 30754 30 H8 2.3593 2.7773 6.7243 H 1 UNCH 0.0000 30755@<TRIPOS>BOND 30756 1 1 11 1 30757 2 1 15 1 30758 3 2 18 2 30759 4 3 19 1 30760 5 4 19 1 30761 6 5 20 1 30762 7 6 20 1 30763 8 7 21 1 30764 9 8 21 1 30765 10 9 22 1 30766 11 10 22 1 30767 12 11 12 1 30768 13 11 17 2 30769 14 12 13 2 30770 15 12 23 1 30771 16 13 14 1 30772 17 13 16 1 30773 18 14 15 2 30774 19 14 24 1 30775 20 15 21 1 30776 21 16 25 1 30777 22 16 26 1 30778 23 16 27 1 30779 24 17 18 1 30780 25 17 28 1 30781 26 18 19 1 30782 27 19 20 1 30783 28 20 29 1 30784 29 21 22 1 30785 30 22 30 1 30786@<TRIPOS>SUBSTRUCTURE 30787 1 UNCH 1 30788@<TRIPOS>COMMENT 30789COMMENT Z-4-METHYL-6-TETRAFLUOROETHYL-2-(TETRAFLUOROTHIOACYLMETHYLE 30790@<TRIPOS>MOLECULE 30791KECSUG 30792 17 17 1 0 0 30793SMALL 30794USER_CHARGES 30795@<TRIPOS>ATOM 30796 1 N1 3.7688 6.0085 5.7119 N.3 1 UNCH 0.3140 30797 2 N2 3.9721 4.9463 4.8893 N.2 1 UNCH -0.7068 30798 3 C1 4.8191 4.1591 5.5891 C.2 1 UNCH 0.3350 30799 4 N3 5.1499 4.6927 6.8165 N.2 1 UNCH -0.5653 30800 5 C2 4.4912 5.8205 6.8572 C.2 1 UNCH 0.3105 30801 6 C3 2.8904 7.1234 5.3248 C.3 1 UNCH 0.8356 30802 7 C4 2.2289 6.9638 3.8998 C.3 1 UNCH 0.8700 30803 8 C5 5.3510 2.8241 5.0749 C.3 1 UNCH 1.0510 30804 9 CL1 1.1473 8.3921 3.4861 CL 1 UNCH -0.2900 30805 10 CL2 1.1394 5.5164 3.7567 CL 1 UNCH -0.2900 30806 11 CL3 3.4307 6.8986 2.5383 CL 1 UNCH -0.2900 30807 12 CL4 1.5652 7.3120 6.5856 CL 1 UNCH -0.2900 30808 13 CL5 3.8509 8.6908 5.3701 CL 1 UNCH -0.2900 30809 14 CL6 3.9743 1.7220 4.7661 CL 1 UNCH -0.2900 30810 15 CL7 6.4460 2.0536 6.2600 CL 1 UNCH -0.2900 30811 16 CL8 6.2544 3.0974 3.5536 CL 1 UNCH -0.2900 30812 17 CL9 4.5285 6.9076 8.1604 CL 1 UNCH -0.1240 30813@<TRIPOS>BOND 30814 1 1 2 1 30815 2 1 5 am 30816 3 1 6 1 30817 4 2 3 2 30818 5 3 4 am 30819 6 3 8 1 30820 7 4 5 2 30821 8 5 17 1 30822 9 6 7 1 30823 10 6 12 1 30824 11 6 13 1 30825 12 7 9 1 30826 13 7 10 1 30827 14 7 11 1 30828 15 8 14 1 30829 16 8 15 1 30830 17 8 16 1 30831@<TRIPOS>SUBSTRUCTURE 30832 1 UNCH 1 30833@<TRIPOS>COMMENT 30834COMMENT 1-PERCHLOROETHYL-3-TRICHLOROMETHYL-5-CHLORO-1,2,4-TRIAZOLE 30835@<TRIPOS>MOLECULE 30836KEDYAT 30837 24 25 1 0 0 30838SMALL 30839USER_CHARGES 30840@<TRIPOS>ATOM 30841 1 S1 1.8834 4.2089 5.0058 S.3 1 UNCH -0.0800 30842 2 C1 2.2750 2.7167 4.2689 C.2 1 UNCH -0.1100 30843 3 C2 1.3340 1.7490 4.5340 C.2 1 UNCH 0.0620 30844 4 C3 0.2821 2.2503 5.3538 C.2 1 UNCH -0.1500 30845 5 C4 0.4367 3.5832 5.6984 C.2 1 UNCH 0.0400 30846 6 O1 1.3368 0.4601 4.1062 O.3 1 UNCH -0.3420 30847 7 C5 2.4418 0.0842 3.2948 C.3 1 UNCH 0.2800 30848 8 H1 2.4675 0.6649 2.3665 H 1 UNCH 0.0000 30849 9 H2 2.3159 -0.9688 3.0250 H 1 UNCH 0.0000 30850 10 H3 3.3855 0.1767 3.8431 H 1 UNCH 0.0000 30851 11 H4 3.1796 2.6466 3.6833 H 1 UNCH 0.1500 30852 12 H5 -0.5532 1.6385 5.6708 H 1 UNCH 0.1500 30853 13 C4A -0.4367 4.4064 6.5136 C.2 1 UNCH 0.0400 30854 14 S1A -1.8834 3.7808 7.2062 S.3 1 UNCH -0.0800 30855 15 C3A -0.2821 5.7394 6.8582 C.2 1 UNCH -0.1500 30856 16 C1A -2.2750 5.2730 7.9430 C.2 1 UNCH -0.1100 30857 17 C2A -1.3340 6.2407 7.6779 C.2 1 UNCH 0.0620 30858 18 H5A 0.5532 6.3512 6.5411 H 1 UNCH 0.1500 30859 19 H4A -3.1796 5.3430 8.5286 H 1 UNCH 0.1500 30860 20 O1A -1.3368 7.5295 8.1058 O.3 1 UNCH -0.3420 30861 21 C5A -2.4418 7.9054 8.9171 C.3 1 UNCH 0.2800 30862 22 H1A -2.4675 7.3247 9.8455 H 1 UNCH 0.0000 30863 23 H2A -2.3159 8.9585 9.1869 H 1 UNCH 0.0000 30864 24 H3A -3.3856 7.8129 8.3688 H 1 UNCH 0.0000 30865@<TRIPOS>BOND 30866 1 1 2 1 30867 2 1 5 1 30868 3 2 3 2 30869 4 2 11 1 30870 5 3 4 1 30871 6 3 6 1 30872 7 4 5 2 30873 8 4 12 1 30874 9 5 13 1 30875 10 6 7 1 30876 11 7 8 1 30877 12 7 9 1 30878 13 7 10 1 30879 14 13 14 1 30880 15 13 15 2 30881 16 14 16 1 30882 17 15 17 1 30883 18 15 18 1 30884 19 16 17 2 30885 20 16 19 1 30886 21 17 20 1 30887 22 20 21 1 30888 23 21 22 1 30889 24 21 23 1 30890 25 21 24 1 30891@<TRIPOS>SUBSTRUCTURE 30892 1 UNCH 1 30893@<TRIPOS>COMMENT 30894COMMENT 4,4'-DIMETHOXY-2,2'-BITHIENYL 30895@<TRIPOS>MOLECULE 30896KEFJEK 30897 25 26 1 0 0 30898SMALL 30899USER_CHARGES 30900@<TRIPOS>ATOM 30901 1 O1 4.6547 0.4264 0.6571 O.3 1 UNCH -0.3430 30902 2 O2 6.3883 -0.7518 -0.1599 O.3 1 UNCH -0.2800 30903 3 N1 8.3245 -1.6190 -0.9813 N.3 1 UNCH -0.5840 30904 4 N2 8.0623 0.7286 -0.4180 N.2 1 UNCH -0.5653 30905 5 N3 6.9305 3.8964 0.6016 N.1 1 UNCH -0.5571 30906 6 C1 4.0883 1.6532 1.0946 C.3 1 UNCH 0.2800 30907 7 C2 5.9186 0.4670 0.2439 C.2 1 UNCH 0.2030 30908 8 C3 7.6817 -0.5246 -0.5451 C.2 1 UNCH 0.5621 30909 9 C4 9.6440 -1.7483 -1.4475 C.2 1 UNCH 0.1000 30910 10 C5 10.0882 -3.0190 -1.8532 C.2 1 UNCH -0.1500 30911 11 C6 11.3882 -3.2202 -2.3275 C.2 1 UNCH -0.1500 30912 12 C7 12.2724 -2.1499 -2.4054 C.2 1 UNCH -0.1500 30913 13 C8 11.8544 -0.8834 -2.0092 C.2 1 UNCH -0.1500 30914 14 C9 10.5522 -0.6866 -1.5351 C.2 1 UNCH -0.1500 30915 15 C10 6.9499 1.3644 0.0819 C.2 1 UNCH 0.2462 30916 16 C11 6.9632 2.7606 0.3604 C.1 1 UNCH 0.5381 30917 17 H1 3.0557 1.4584 1.3995 H 1 UNCH 0.0000 30918 18 H2 4.0660 2.3868 0.2823 H 1 UNCH 0.0000 30919 19 H3 4.6266 2.0461 1.9633 H 1 UNCH 0.0000 30920 20 H4 7.7895 -2.4773 -0.9769 H 1 UNCH 0.4000 30921 21 H5 9.4204 -3.8757 -1.8042 H 1 UNCH 0.1500 30922 22 H6 11.7070 -4.2127 -2.6350 H 1 UNCH 0.1500 30923 23 H7 13.2837 -2.3005 -2.7731 H 1 UNCH 0.1500 30924 24 H8 12.5391 -0.0410 -2.0668 H 1 UNCH 0.1500 30925 25 H9 10.2711 0.3192 -1.2375 H 1 UNCH 0.1500 30926@<TRIPOS>BOND 30927 1 1 6 1 30928 2 1 7 1 30929 3 2 7 1 30930 4 2 8 1 30931 5 3 8 am 30932 6 3 9 1 30933 7 3 20 1 30934 8 4 8 2 30935 9 4 15 1 30936 10 5 16 3 30937 11 6 17 1 30938 12 6 18 1 30939 13 6 19 1 30940 14 7 15 2 30941 15 9 10 1 30942 16 9 14 2 30943 17 10 11 2 30944 18 10 21 1 30945 19 11 12 1 30946 20 11 22 1 30947 21 12 13 2 30948 22 12 23 1 30949 23 13 14 1 30950 24 13 24 1 30951 25 14 25 1 30952 26 15 16 1 30953@<TRIPOS>SUBSTRUCTURE 30954 1 UNCH 1 30955@<TRIPOS>COMMENT 30956COMMENT 2-ANILINO-5-METHOXY-4-CYANO-OXAZOLE 30957@<TRIPOS>MOLECULE 30958KEJFOU 30959 21 21 1 0 0 30960SMALL 30961USER_CHARGES 30962@<TRIPOS>ATOM 30963 1 P1 1.5735 0.7163 4.5885 P 1 KEJF 1.3182 30964 2 O1 0.3260 -0.0379 4.1848 O.3 1 KEJF -0.9500 30965 3 O2 1.9372 0.8049 6.0544 O.2 1 KEJF -0.9500 30966 4 O3 1.3746 2.2575 4.0631 O.3 1 KEJF -0.5512 30967 5 O4 4.1777 2.2322 0.7150 O.2 1 KEJF -0.5700 30968 6 N1 5.3533 0.7995 1.9921 N.3 1 KEJF -0.8000 30969 7 C1 2.9623 0.4034 3.5355 C.2 1 KEJF -0.2970 30970 8 C2 3.1584 1.4438 2.7122 C.2 1 KEJF -0.1238 30971 9 C3 2.1461 2.5543 2.8816 C.3 1 KEJF 0.4182 30972 10 C4 4.2345 1.5222 1.7104 C.2 1 KEJF 0.6156 30973 11 C5 2.8054 3.9115 3.1357 C.3 1 KEJF 0.0000 30974 12 C6 1.1611 2.6329 1.7137 C.3 1 KEJF 0.0000 30975 13 H1 3.4893 3.8612 3.9914 H 1 KEJF 0.0000 30976 14 H2 2.0520 4.6667 3.3892 H 1 KEJF 0.0000 30977 15 H3 3.3665 4.2702 2.2671 H 1 KEJF 0.0000 30978 16 H4 0.3637 3.3541 1.9283 H 1 KEJF 0.0000 30979 17 H5 1.6474 2.9312 0.7799 H 1 KEJF 0.0000 30980 18 H6 0.6658 1.6685 1.5504 H 1 KEJF 0.0000 30981 19 H7 6.1458 0.9123 1.3781 H 1 KEJF 0.3700 30982 20 H8 5.4875 0.3555 2.8895 H 1 KEJF 0.3700 30983 21 H9 3.5212 -0.5131 3.5860 H 1 KEJF 0.1500 30984@<TRIPOS>BOND 30985 1 1 7 1 30986 2 1 4 1 30987 3 1 3 2 30988 4 1 2 1 30989 5 4 9 1 30990 6 5 10 2 30991 7 6 20 1 30992 8 6 19 1 30993 9 6 10 am 30994 10 7 21 1 30995 11 7 8 2 30996 12 8 10 1 30997 13 8 9 1 30998 14 9 12 1 30999 15 9 11 1 31000 16 11 15 1 31001 17 11 14 1 31002 18 11 13 1 31003 19 12 18 1 31004 20 12 17 1 31005 21 12 16 1 31006@<TRIPOS>SUBSTRUCTURE 31007 1 KEJF 1 31008@<TRIPOS>COMMENT 31009COMMENT SODIUM 4-CARBAMOYL-5,5-DIMETHYL-5H-1,2-OXAPHOSPHOLE 2,2-DIO 31010@<TRIPOS>MOLECULE 31011KEMFAJ 31012 29 30 1 0 0 31013SMALL 31014USER_CHARGES 31015@<TRIPOS>ATOM 31016 1 S1 4.0273 5.5840 4.9495 S.3 1 KEMF -0.0800 31017 2 S2 2.9655 2.4303 6.2652 S.1 1 KEMF 0.8491 31018 3 O3 2.7378 3.4297 7.3120 O.2 1 KEMF -0.6500 31019 4 O4 3.5532 1.1895 6.7792 O.2 1 KEMF -0.6500 31020 5 N1 1.9364 5.6972 3.4824 N.2 1 KEMF -0.3381 31021 6 N2 2.1562 4.3545 3.7225 N.2 1 KEMF -0.3381 31022 7 N3 3.6551 2.9392 4.9140 N.3 1 KEMF -0.2351 31023 8 N4 -2.6311 0.6344 4.9924 N.3 1 KEMF -0.9000 31024 9 C1 2.8313 6.4541 4.0803 C.2 1 KEMF 0.1981 31025 10 C2 3.1796 4.1441 4.5282 C.2 1 KEMF 0.0731 31026 11 C3 1.2782 1.8944 5.8549 C.2 1 KEMF -0.0090 31027 12 C4 0.2279 2.8081 5.9277 C.2 1 KEMF -0.1500 31028 13 C5 -1.0729 2.3806 5.6502 C.2 1 KEMF -0.1500 31029 14 C6 -1.3363 1.0369 5.3603 C.2 1 KEMF 0.1000 31030 15 C7 -0.2629 0.1468 5.2385 C.2 1 KEMF -0.1500 31031 16 C8 1.0430 0.5640 5.5084 C.2 1 KEMF -0.1500 31032 17 C9 2.8510 7.9427 4.0236 C.3 1 KEMF 0.1800 31033 18 C10 1.9623 8.5533 5.0959 C.3 1 KEMF 0.0000 31034 19 H1 0.4292 3.8476 6.1716 H 1 KEMF 0.1500 31035 20 H2 -1.8754 3.1109 5.6679 H 1 KEMF 0.1500 31036 21 H3 -0.4321 -0.8828 4.9400 H 1 KEMF 0.1500 31037 22 H4 1.8701 -0.1364 5.4437 H 1 KEMF 0.1500 31038 23 H9 -3.3504 1.2134 5.4123 H 1 KEMF 0.4000 31039 24 H10 -2.7879 -0.3562 5.1416 H 1 KEMF 0.4000 31040 25 H11 3.8726 8.3256 4.1308 H 1 KEMF 0.0000 31041 26 H12 2.4981 8.2662 3.0371 H 1 KEMF 0.0000 31042 27 H13 0.9251 8.2174 4.9895 H 1 KEMF 0.0000 31043 28 H14 1.9749 9.6453 5.0221 H 1 KEMF 0.0000 31044 29 H15 2.3029 8.2770 6.0996 H 1 KEMF 0.0000 31045@<TRIPOS>BOND 31046 1 1 10 1 31047 2 1 9 1 31048 3 2 11 1 31049 4 2 7 1 31050 5 2 4 2 31051 6 2 3 2 31052 7 5 9 2 31053 8 5 6 1 31054 9 6 10 2 31055 10 7 10 am 31056 11 8 24 1 31057 12 8 23 1 31058 13 8 14 1 31059 14 9 17 1 31060 15 11 16 1 31061 16 11 12 2 31062 17 12 19 1 31063 18 12 13 1 31064 19 13 20 1 31065 20 13 14 2 31066 21 14 15 1 31067 22 15 21 1 31068 23 15 16 2 31069 24 16 22 1 31070 25 17 26 1 31071 26 17 25 1 31072 27 17 18 1 31073 28 18 29 1 31074 29 18 28 1 31075 30 18 27 1 31076@<TRIPOS>SUBSTRUCTURE 31077 1 KEMF 1 31078@<TRIPOS>COMMENT 31079COMMENT SODIUM 2-(P-AMINOPHENYLSULFONAMIDO)-5-ETHYL-1,3,4-THIADIAZO 31080@<TRIPOS>MOLECULE 31081KENHOA 31082 22 24 1 0 0 31083SMALL 31084USER_CHARGES 31085@<TRIPOS>ATOM 31086 1 S1 2.0829 2.3066 0.8465 S.1 1 UNCH 1.6740 31087 2 CL1 1.9237 3.8437 2.1951 CL 1 UNCH -0.1860 31088 3 N1 2.9813 2.9195 -0.3418 N.2 1 UNCH -0.6380 31089 4 O1 2.8540 1.3034 1.5523 O.2 1 UNCH -0.6500 31090 5 C1 2.7600 5.1954 -3.2541 C.3 1 UNCH -0.1950 31091 6 O2 0.7318 2.0282 0.4055 O.2 1 UNCH -0.6500 31092 7 C2 3.4022 4.4041 -2.1468 C.3 1 UNCH -0.1000 31093 8 C3 2.5353 3.8989 -1.0418 C.2 1 UNCH 0.6000 31094 9 O3 1.3207 4.4908 -0.8518 O.3 1 UNCH -0.4300 31095 10 C4 1.0113 5.6982 -1.5905 C.3 1 UNCH 0.4182 31096 11 C5 1.8622 6.8027 -1.0149 C.2 1 UNCH -0.2882 31097 12 C6 3.1536 6.8626 -1.3840 C.2 1 UNCH -0.1900 31098 13 C7 3.7327 5.8787 -2.3148 C.3 1 UNCH -0.0600 31099 14 C8 1.2910 5.4706 -3.0887 C.3 1 UNCH 0.0950 31100 15 H1 3.0586 5.0080 -4.2760 H 1 UNCH 0.1000 31101 16 H2 4.1810 3.7068 -2.4457 H 1 UNCH 0.1000 31102 17 H3 -0.0500 5.9205 -1.4405 H 1 UNCH 0.0000 31103 18 H4 1.4339 7.4989 -0.3033 H 1 UNCH 0.1500 31104 19 H5 3.8022 7.6359 -0.9799 H 1 UNCH 0.1500 31105 20 H6 4.7150 6.1291 -2.7021 H 1 UNCH 0.1000 31106 21 H7 1.0063 6.3490 -3.6783 H 1 UNCH 0.0000 31107 22 H8 0.7234 4.6071 -3.4536 H 1 UNCH 0.0000 31108@<TRIPOS>BOND 31109 1 1 2 1 31110 2 1 3 1 31111 3 1 4 2 31112 4 1 6 2 31113 5 3 8 2 31114 6 5 7 1 31115 7 5 13 1 31116 8 5 14 1 31117 9 5 15 1 31118 10 7 8 1 31119 11 7 13 1 31120 12 7 16 1 31121 13 8 9 1 31122 14 9 10 1 31123 15 10 11 1 31124 16 10 14 1 31125 17 10 17 1 31126 18 11 12 2 31127 19 11 18 1 31128 20 12 13 1 31129 21 12 19 1 31130 22 13 20 1 31131 23 14 21 1 31132 24 14 22 1 31133@<TRIPOS>SUBSTRUCTURE 31134 1 UNCH 1 31135@<TRIPOS>COMMENT 31136COMMENT 3-CHLOROSULFONYLIMINO-4-OXATRICYCLO(3.3.1.0-2,8-)NON-6-ENE 31137@<TRIPOS>MOLECULE 31138KEPKIZ 31139 15 17 1 0 0 31140SMALL 31141USER_CHARGES 31142@<TRIPOS>ATOM 31143 1 C1 1.7064 8.4079 2.0514 C.2 1 KEPK 0.2118 31144 2 C2 2.2305 8.0610 3.3009 C.2 1 KEPK -0.1280 31145 3 C3 1.5701 8.4633 4.5036 C.2 1 KEPK -0.1040 31146 4 C4 0.4276 9.1863 4.4370 C.2 1 KEPK -0.1050 31147 5 C5 -0.1286 9.5538 3.1673 C.2 1 KEPK 0.1415 31148 6 N1 2.4097 7.9763 1.0124 N.2 1 KEPK -0.4097 31149 7 N2 3.3394 7.3631 3.0513 N.2 1 KEPK 0.9530 31150 8 N3 0.5194 9.1588 1.9979 N.3 1 KEPK 0.6466 31151 9 N4 -0.1705 9.6082 0.9380 N.2 1 KEPK -0.4180 31152 10 N5 -1.2108 10.2594 1.4455 N.2 1 KEPK 0.0000 31153 11 N6 -1.1997 10.2351 2.8237 N.2 1 KEPK -0.3381 31154 12 O1 3.4936 7.2838 1.6091 O.3 1 KEPK -0.1171 31155 13 O2 4.2088 6.8048 3.7538 O.3 1 KEPK -0.6330 31156 14 H1 1.9945 8.1830 5.4658 H 1 KEPK 0.1500 31157 15 H2 -0.0925 9.5038 5.3360 H 1 KEPK 0.1500 31158@<TRIPOS>BOND 31159 1 1 8 am 31160 2 1 6 2 31161 3 1 2 1 31162 4 2 7 2 31163 5 2 3 1 31164 6 3 14 1 31165 7 3 4 2 31166 8 4 15 1 31167 9 4 5 1 31168 10 5 11 2 31169 11 5 8 am 31170 12 6 12 1 31171 13 7 13 1 31172 14 7 12 1 31173 15 8 9 1 31174 16 9 10 2 31175 17 10 11 1 31176@<TRIPOS>SUBSTRUCTURE 31177 1 KEPK 1 31178@<TRIPOS>COMMENT 31179COMMENT TETRAZOLO(1,5-F)FURAZANO(4,5-B)PYRIDINE 1-OXIDE 31180@<TRIPOS>MOLECULE 31181KESNEB 31182 32 32 1 0 0 31183SMALL 31184USER_CHARGES 31185@<TRIPOS>ATOM 31186 1 O1 9.6589 4.7019 16.0626 O.3 1 KESN -0.5200 31187 2 O2 9.0686 6.5485 15.0216 O.2 1 KESN -0.5200 31188 3 O3 13.3508 9.2605 14.9378 O.3 1 KESN -0.5200 31189 4 O4 14.0148 9.9866 16.9000 O.2 1 KESN -0.5200 31190 5 O5 11.1621 4.8026 20.1961 O.3 1 KESN -0.6330 31191 6 N1 9.7154 5.9230 15.8715 N.2 1 KESN 0.9070 31192 7 N2 13.3218 9.2600 16.1758 N.2 1 KESN 0.9070 31193 8 N3 9.9573 4.8599 19.7751 N.2 1 KESN 0.5300 31194 9 C1 10.6264 6.5464 18.0990 C.2 1 KESN 0.0862 31195 10 C2 10.6228 6.6962 16.7038 C.2 1 KESN 0.1330 31196 11 C3 11.4987 7.5816 16.0561 C.2 1 KESN -0.1500 31197 12 C4 12.3920 8.3303 16.8308 C.2 1 KESN 0.1330 31198 13 C5 12.4046 8.2035 18.2265 C.2 1 KESN -0.1500 31199 14 C6 11.5184 7.3197 18.8546 C.2 1 KESN -0.1500 31200 15 C7 9.6536 5.6729 18.7804 C.2 1 KESN -0.1422 31201 16 C8 8.9205 3.9672 20.4220 C.3 1 KESN 0.0990 31202 17 C9 7.8200 4.8622 20.9964 C.3 1 KESN 0.0000 31203 18 C10 9.5795 3.1692 21.5563 C.3 1 KESN 0.0000 31204 19 C11 8.3955 3.0073 19.3522 C.3 1 KESN 0.0000 31205 20 H1 11.4797 7.6773 14.9710 H 1 KESN 0.1500 31206 21 H2 13.0940 8.7816 18.8412 H 1 KESN 0.1500 31207 22 H3 11.5381 7.2471 19.9417 H 1 KESN 0.1500 31208 23 H4 8.6155 5.6601 18.4165 H 1 KESN 0.0600 31209 24 H5 7.2764 5.4051 20.2163 H 1 KESN 0.0000 31210 25 H6 7.0826 4.2675 21.5473 H 1 KESN 0.0000 31211 26 H7 8.2345 5.6063 21.6862 H 1 KESN 0.0000 31212 27 H8 8.8494 2.5164 22.0484 H 1 KESN 0.0000 31213 28 H9 10.3897 2.5312 21.1844 H 1 KESN 0.0000 31214 29 H10 9.9985 3.8298 22.3242 H 1 KESN 0.0000 31215 30 H11 9.2142 2.4455 18.8879 H 1 KESN 0.0000 31216 31 H12 7.6962 2.2843 19.7872 H 1 KESN 0.0000 31217 32 H13 7.8616 3.5299 18.5517 H 1 KESN 0.0000 31218@<TRIPOS>BOND 31219 1 1 6 1 31220 2 2 6 2 31221 3 3 7 1 31222 4 4 7 2 31223 5 5 8 1 31224 6 6 10 1 31225 7 7 12 1 31226 8 8 16 1 31227 9 8 15 2 31228 10 9 15 1 31229 11 9 14 1 31230 12 9 10 2 31231 13 10 11 1 31232 14 11 20 1 31233 15 11 12 2 31234 16 12 13 1 31235 17 13 21 1 31236 18 13 14 2 31237 19 14 22 1 31238 20 15 23 1 31239 21 16 19 1 31240 22 16 18 1 31241 23 16 17 1 31242 24 17 26 1 31243 25 17 25 1 31244 26 17 24 1 31245 27 18 29 1 31246 28 18 28 1 31247 29 18 27 1 31248 30 19 32 1 31249 31 19 31 1 31250 32 19 30 1 31251@<TRIPOS>SUBSTRUCTURE 31252 1 KESN 1 31253@<TRIPOS>COMMENT 31254COMMENT 2,4-DINITROPHENYL-T-BUTYL NITRONE 31255@<TRIPOS>MOLECULE 31256KEWJIF 31257 11 11 1 0 0 31258SMALL 31259USER_CHARGES 31260@<TRIPOS>ATOM 31261 1 S1 7.9802 2.9133 0.2508 S.3 1 KEWJ 0.4414 31262 2 N1 8.1875 1.4573 -0.5488 N.2 1 KEWJ -0.5095 31263 3 C1 7.5820 0.5479 0.2147 C.2 1 KEWJ 0.3718 31264 4 C2 6.9855 1.0920 1.4195 C.2 1 KEWJ 0.4138 31265 5 N2 7.1268 2.4058 1.6008 N.2 1 KEWJ -0.5095 31266 6 N3 7.5403 -0.7659 -0.1102 N.3 1 KEWJ -0.8830 31267 7 N4 6.3347 0.2687 2.3540 N.2 1 KEWJ -0.4429 31268 8 N5 5.5919 0.8788 3.1423 N.1 1 KEWJ 0.6879 31269 9 N6 4.8956 1.4012 3.8802 N.2 1 KEWJ -0.3700 31270 10 H1 8.1965 -1.0884 -0.8135 H 1 KEWJ 0.4000 31271 11 H2 7.3464 -1.4477 0.6166 H 1 KEWJ 0.4000 31272@<TRIPOS>BOND 31273 1 1 5 1 31274 2 1 2 1 31275 3 2 3 2 31276 4 3 6 am 31277 5 3 4 1 31278 6 4 7 am 31279 7 4 5 2 31280 8 6 11 1 31281 9 6 10 1 31282 10 7 8 2 31283 11 8 9 2 31284@<TRIPOS>SUBSTRUCTURE 31285 1 KEWJ 1 31286@<TRIPOS>COMMENT 31287COMMENT 3-AMINO-4-AZIDO-1,2,5-THIADIAZOLE 31288@<TRIPOS>MOLECULE 31289KHDFRM11 31290 5 4 1 0 0 31291SMALL 31292USER_CHARGES 31293@<TRIPOS>ATOM 31294 1 O3 5.0901 0.4079 0.1391 O.3 1 KHDF -0.6500 31295 2 O4 7.1051 0.9327 1.0371 O.2 1 KHDF -0.5700 31296 3 C2 5.8887 0.9522 1.0764 C.2 1 KHDF 0.6600 31297 4 H2 5.2971 1.4160 1.8810 H 1 KHDF 0.0600 31298 5 H3 4.1447 0.5277 0.3507 H 1 KHDF 0.5000 31299@<TRIPOS>BOND 31300 1 1 3 1 31301 2 1 5 1 31302 3 2 3 2 31303 4 3 4 1 31304@<TRIPOS>SUBSTRUCTURE 31305 1 KHDF 1 31306@<TRIPOS>COMMENT 31307COMMENT POTASSIUM HYDROGEN DIFORMATE (NEUTRON STUDY) 31308@<TRIPOS>MOLECULE 31309KIBDII 31310 28 28 1 0 0 31311SMALL 31312USER_CHARGES 31313@<TRIPOS>ATOM 31314 1 N1 8.8205 10.5802 -2.2844 N.2 1 KIBD -0.4960 31315 2 C1 9.6063 11.2335 -1.4981 C.2 1 KIBD 0.7110 31316 3 N2 10.9241 11.2369 -1.8472 N.2 1 KIBD -0.6610 31317 4 C2 11.6835 10.2094 -1.5927 C.2 1 KIBD 0.6410 31318 5 S1 11.1121 8.7903 -0.7043 S.3 1 KIBD -0.3710 31319 6 C3 11.5204 9.3496 0.9626 C.3 1 KIBD 0.2300 31320 7 N3 9.3061 11.9926 -0.4005 N.3 1 KIBD -0.8500 31321 8 N4 13.0027 10.1960 -2.0011 N.3 1 KIBD -0.7882 31322 9 C4 13.9171 9.0599 -1.9445 C.3 1 KIBD 0.3691 31323 10 C5 15.2369 9.6181 -2.4658 C.3 1 KIBD 0.0000 31324 11 C6 14.7835 10.6338 -3.4963 C.3 1 KIBD 0.0000 31325 12 C7 13.5539 11.2575 -2.8444 C.3 1 KIBD 0.3691 31326 13 N5 7.5247 10.5798 -1.9624 N.2 1 KIBD 1.0860 31327 14 O1 6.9358 9.4917 -1.9254 O.3 1 KIBD -0.5200 31328 15 O2 6.9460 11.6583 -1.7388 O.2 1 KIBD -0.5200 31329 16 H1 11.2492 8.5712 1.6807 H 1 KIBD 0.0000 31330 17 H2 10.9696 10.2591 1.2136 H 1 KIBD 0.0000 31331 18 H3 12.5925 9.5448 1.0510 H 1 KIBD 0.0000 31332 19 H4 8.3755 12.4061 -0.4307 H 1 KIBD 0.4000 31333 20 H5 10.0208 12.6916 -0.2315 H 1 KIBD 0.4000 31334 21 H6 14.0464 8.6727 -0.9291 H 1 KIBD 0.0000 31335 22 H7 13.5601 8.2554 -2.5977 H 1 KIBD 0.0000 31336 23 H8 15.8835 8.8428 -2.8858 H 1 KIBD 0.0000 31337 24 H9 15.7810 10.1210 -1.6571 H 1 KIBD 0.0000 31338 25 H10 15.5524 11.3739 -3.7346 H 1 KIBD 0.0000 31339 26 H11 14.4989 10.1236 -4.4245 H 1 KIBD 0.0000 31340 27 H12 12.8496 11.5971 -3.6114 H 1 KIBD 0.0000 31341 28 H13 13.8362 12.1108 -2.2180 H 1 KIBD 0.0000 31342@<TRIPOS>BOND 31343 1 1 13 1 31344 2 1 2 2 31345 3 2 7 am 31346 4 2 3 am 31347 5 3 4 2 31348 6 4 8 am 31349 7 4 5 1 31350 8 5 6 1 31351 9 6 18 1 31352 10 6 17 1 31353 11 6 16 1 31354 12 7 20 1 31355 13 7 19 1 31356 14 8 12 1 31357 15 8 9 1 31358 16 9 22 1 31359 17 9 21 1 31360 18 9 10 1 31361 19 10 24 1 31362 20 10 23 1 31363 21 10 11 1 31364 22 11 26 1 31365 23 11 25 1 31366 24 11 12 1 31367 25 12 28 1 31368 26 12 27 1 31369 27 13 15 2 31370 28 13 14 1 31371@<TRIPOS>SUBSTRUCTURE 31372 1 KIBD 1 31373@<TRIPOS>COMMENT 31374COMMENT 2-METHYL-3-(2-NITROAMIDINO)-1,1-TETRAMETHYLENEISOTHIOUREA 31375@<TRIPOS>MOLECULE 31376KIBFAC 31377 23 24 1 0 0 31378SMALL 31379USER_CHARGES 31380@<TRIPOS>ATOM 31381 1 N1 7.3873 0.1366 1.4653 N.2 1 KIBF -0.6480 31382 2 N2 8.2023 1.1301 1.8023 N.2 1 KIBF 1.4260 31383 3 N3 7.9404 2.4351 1.7189 N.2 1 KIBF -0.6480 31384 4 C1 6.7363 2.7645 1.2432 C.2 1 KIBF 0.1665 31385 5 C2 5.8156 1.8119 0.8676 C.2 1 KIBF -0.1500 31386 6 C3 6.1799 0.4859 1.0019 C.2 1 KIBF 0.3100 31387 7 C4 6.4144 4.2235 1.1224 C.3 1 KIBF 0.1435 31388 8 C5 5.2862 -0.6340 0.6357 C.2 1 KIBF 0.0000 31389 9 C6 3.8850 -0.5413 0.7383 C.2 1 KIBF -0.1500 31390 10 C7 3.0558 -1.6106 0.3815 C.2 1 KIBF -0.1500 31391 11 C8 3.6094 -2.7998 -0.0823 C.2 1 KIBF -0.1500 31392 12 C9 4.9909 -2.9234 -0.1840 C.2 1 KIBF -0.1500 31393 13 C10 5.8173 -1.8538 0.1736 C.2 1 KIBF -0.1500 31394 14 O1 9.3359 0.8091 2.2356 O.3 1 KIBF -0.7500 31395 15 H1 4.8517 2.1041 0.4668 H 1 KIBF 0.1500 31396 16 H2 5.5366 4.4688 1.7282 H 1 KIBF 0.0000 31397 17 H3 6.2142 4.4813 0.0777 H 1 KIBF 0.0000 31398 18 H4 7.2510 4.8379 1.4708 H 1 KIBF 0.0000 31399 19 H5 3.4114 0.3606 1.1189 H 1 KIBF 0.1500 31400 20 H6 1.9766 -1.5158 0.4739 H 1 KIBF 0.1500 31401 21 H7 2.9663 -3.6321 -0.3563 H 1 KIBF 0.1500 31402 22 H8 5.4314 -3.8525 -0.5373 H 1 KIBF 0.1500 31403 23 H9 6.8962 -1.9813 0.0878 H 1 KIBF 0.1500 31404@<TRIPOS>BOND 31405 1 1 6 1 31406 2 1 2 2 31407 3 2 14 1 31408 4 2 3 1 31409 5 3 4 2 31410 6 4 7 1 31411 7 4 5 1 31412 8 5 15 1 31413 9 5 6 2 31414 10 6 8 1 31415 11 7 18 1 31416 12 7 17 1 31417 13 7 16 1 31418 14 8 13 1 31419 15 8 9 2 31420 16 9 19 1 31421 17 9 10 1 31422 18 10 20 1 31423 19 10 11 2 31424 20 11 21 1 31425 21 11 12 1 31426 22 12 22 1 31427 23 12 13 2 31428 24 13 23 1 31429@<TRIPOS>SUBSTRUCTURE 31430 1 KIBF 1 31431@<TRIPOS>COMMENT 31432COMMENT 4-METHYL-6-PHENYL-1,2,3-TRIAZINE 2-OXIDE 31433@<TRIPOS>MOLECULE 31434KICCUU 31435 12 11 1 0 0 31436SMALL 31437USER_CHARGES 31438@<TRIPOS>ATOM 31439 1 P1 4.8446 1.7403 -0.2876 P 1 UNCH 0.4510 31440 2 F1 4.7247 0.6023 0.7937 F 1 UNCH -0.1750 31441 3 F2 4.9762 2.9104 0.7580 F 1 UNCH -0.1750 31442 4 O1 3.2903 1.9102 -0.7215 O.3 1 UNCH -0.3810 31443 5 C1 2.3116 1.9383 0.3179 C.3 1 UNCH 0.2800 31444 6 H1 2.3275 1.0020 0.8909 H 1 UNCH 0.0000 31445 7 H2 2.5218 2.7741 0.9974 H 1 UNCH 0.0000 31446 8 C2 0.9369 2.1601 -0.3030 C.3 1 UNCH 0.2000 31447 9 H3 0.9745 2.9885 -1.0192 H 1 UNCH 0.0000 31448 10 H4 0.2234 2.4285 0.4840 H 1 UNCH 0.0000 31449 11 C3 0.4630 0.9481 -0.9829 C.1 1 UNCH 0.3571 31450 12 N1 0.0707 -0.0091 -1.5088 N.1 1 UNCH -0.5571 31451@<TRIPOS>BOND 31452 1 1 2 1 31453 2 1 3 1 31454 3 1 4 1 31455 4 4 5 1 31456 5 5 6 1 31457 6 5 7 1 31458 7 5 8 1 31459 8 8 9 1 31460 9 8 10 1 31461 10 8 11 1 31462 11 11 12 3 31463@<TRIPOS>SUBSTRUCTURE 31464 1 UNCH 1 31465@<TRIPOS>COMMENT 31466COMMENT 5,5-DIFLUORO-4-OXA-5-PHOSPHAPENTANENITRILE (AT 173 DEG.K) 31467@<TRIPOS>MOLECULE 31468KICGAE 31469 22 25 1 0 0 31470SMALL 31471USER_CHARGES 31472@<TRIPOS>ATOM 31473 1 C1 0.8968 -1.0362 6.0103 C.3 1 UNCH 0.0000 31474 2 C2 -0.1341 -1.5085 4.9239 C.3 1 UNCH 0.0000 31475 3 C3 0.6566 -1.9524 3.6995 C.3 1 UNCH 0.0000 31476 4 C4 1.7133 -0.8387 3.7897 C.3 1 UNCH 0.0000 31477 5 C5 0.8131 0.4517 3.7421 C.3 1 UNCH 0.4282 31478 6 C6 1.3459 1.6140 4.5412 C.2 1 UNCH 0.0018 31479 7 C7 0.9701 1.5624 5.8294 C.2 1 UNCH 0.0240 31480 8 C8 0.1110 0.3447 6.0632 C.3 1 UNCH 0.4060 31481 9 C9 -0.4077 -0.0153 4.6275 C.3 1 UNCH 0.2900 31482 10 C10 2.2295 -1.0175 5.2389 C.3 1 UNCH 0.2900 31483 11 CL1 0.3788 0.8624 2.0736 CL 1 UNCH -0.2900 31484 12 CL2 2.4580 2.7182 3.8651 CL 1 UNCH -0.1400 31485 13 CL3 1.5166 2.6184 7.0589 CL 1 UNCH -0.1400 31486 14 CL4 -1.0824 0.4960 7.3865 CL 1 UNCH -0.2900 31487 15 CL5 -2.0381 0.4674 4.1353 CL 1 UNCH -0.2900 31488 16 CL6 3.1323 -2.5321 5.4797 CL 1 UNCH -0.2900 31489 17 H1 0.9083 -1.5941 6.9516 H 1 UNCH 0.0000 31490 18 H2 -0.9746 -2.1090 5.2767 H 1 UNCH 0.0000 31491 19 H3 1.0573 -2.9637 3.8061 H 1 UNCH 0.0000 31492 20 H4 0.0605 -1.9223 2.7818 H 1 UNCH 0.0000 31493 21 H5 2.4987 -0.8775 3.0307 H 1 UNCH 0.0000 31494 22 H6 2.9033 -0.2227 5.5671 H 1 UNCH 0.0000 31495@<TRIPOS>BOND 31496 1 1 2 1 31497 2 1 8 1 31498 3 1 10 1 31499 4 1 17 1 31500 5 2 3 1 31501 6 2 9 1 31502 7 2 18 1 31503 8 3 4 1 31504 9 3 19 1 31505 10 3 20 1 31506 11 4 5 1 31507 12 4 10 1 31508 13 4 21 1 31509 14 5 6 1 31510 15 5 9 1 31511 16 5 11 1 31512 17 6 7 2 31513 18 6 12 1 31514 19 7 8 1 31515 20 7 13 1 31516 21 8 9 1 31517 22 8 14 1 31518 23 9 15 1 31519 24 10 16 1 31520 25 10 22 1 31521@<TRIPOS>SUBSTRUCTURE 31522 1 UNCH 1 31523@<TRIPOS>COMMENT 31524COMMENT 3A,4,5,5A,5B,EXO-6-HEXACHLORO-1A,2,3,3A,5A,5B-HEXAHYDRO-1,3 31525@<TRIPOS>MOLECULE 31526KICLAJ 31527 24 25 1 0 0 31528SMALL 31529USER_CHARGES 31530@<TRIPOS>ATOM 31531 1 P1 -1.7570 0.7222 11.5972 P 1 KICJ 1.2786 31532 2 O1 -1.2372 -0.1061 12.7383 O.2 1 KICJ -0.7000 31533 3 O2 -2.1962 -0.2227 10.3515 O.3 1 KICJ -0.5512 31534 4 O3 -3.2002 2.4622 9.9951 O.3 1 KICJ -0.6800 31535 5 O4 -0.5740 1.5967 10.9179 O.3 1 KICJ -0.5512 31536 6 O5 0.0292 0.1987 8.4881 O.3 1 KICJ -0.5600 31537 7 O6 -1.5905 0.2488 6.7728 O.3 1 KICJ -0.5600 31538 8 C1 -1.2923 -0.1885 8.1017 C.3 1 KICJ 0.5600 31539 9 C2 -2.3610 0.3739 9.0624 C.3 1 KICJ 0.2800 31540 10 C3 -2.2177 1.8959 9.1167 C.3 1 KICJ 0.2800 31541 11 C4 -0.8125 2.1960 9.6425 C.3 1 KICJ 0.2800 31542 12 C5 0.2051 1.6092 8.6619 C.3 1 KICJ 0.2800 31543 13 C6 -0.8190 -0.4532 5.8042 C.3 1 KICJ 0.2800 31544 14 H1 -1.3300 -1.2840 8.1444 H 1 KICJ 0.0000 31545 15 H2 -3.3665 0.1151 8.7128 H 1 KICJ 0.0000 31546 16 H3 -2.3615 2.3526 8.1308 H 1 KICJ 0.0000 31547 17 H4 -4.0658 2.3928 9.5499 H 1 KICJ 0.4000 31548 18 H5 -2.8270 1.6273 11.7459 H 1 KICJ -0.0362 31549 19 H6 -0.6660 3.2745 9.7591 H 1 KICJ 0.0000 31550 20 H7 0.1445 2.1011 7.6846 H 1 KICJ 0.0000 31551 21 H8 1.2206 1.7515 9.0461 H 1 KICJ 0.0000 31552 22 H9 -1.1023 -0.0877 4.8134 H 1 KICJ 0.0000 31553 23 H10 0.2496 -0.2682 5.9477 H 1 KICJ 0.0000 31554 24 H11 -1.0276 -1.5264 5.8503 H 1 KICJ 0.0000 31555@<TRIPOS>BOND 31556 1 1 2 2 31557 2 1 3 1 31558 3 1 5 1 31559 4 1 18 1 31560 5 3 9 1 31561 6 4 10 1 31562 7 4 17 1 31563 8 5 11 1 31564 9 6 8 1 31565 10 6 12 1 31566 11 7 8 1 31567 12 7 13 1 31568 13 8 9 1 31569 14 8 14 1 31570 15 9 10 1 31571 16 9 15 1 31572 17 10 11 1 31573 18 10 16 1 31574 19 11 12 1 31575 20 11 19 1 31576 21 12 20 1 31577 22 12 21 1 31578 23 13 22 1 31579 24 13 23 1 31580 25 13 24 1 31581@<TRIPOS>SUBSTRUCTURE 31582 1 KICJ 1 31583@<TRIPOS>COMMENT 31584COMMENT BETA-D-RIBOPYRANOSYL 2,3,4-BICYCLOPHOSPHITE 31585@<TRIPOS>MOLECULE 31586KIGKIU 31587 15 16 1 0 0 31588SMALL 31589USER_CHARGES 31590@<TRIPOS>ATOM 31591 1 S1 3.5448 4.0353 1.8143 S.3 1 UNCH -0.1955 31592 2 P1 3.9559 6.1167 1.9741 P 1 UNCH 0.4272 31593 3 CL1 2.5868 6.6329 3.4794 CL 1 UNCH -0.2112 31594 4 N1 3.1211 6.4695 0.5895 N.3 1 UNCH -0.6220 31595 5 C1 2.2867 5.5101 -0.0111 C.2 1 UNCH 0.1000 31596 6 C2 1.4639 5.7764 -1.1014 C.2 1 UNCH -0.1500 31597 7 C3 0.7214 4.7376 -1.6695 C.2 1 UNCH -0.1500 31598 8 C4 0.8207 3.4380 -1.1617 C.2 1 UNCH -0.1500 31599 9 C5 1.6700 3.1669 -0.0877 C.2 1 UNCH -0.1500 31600 10 C6 2.4033 4.2074 0.4723 C.2 1 UNCH 0.1015 31601 11 H1 2.7712 7.4148 0.4716 H 1 UNCH 0.4000 31602 12 H2 1.3934 6.7776 -1.5147 H 1 UNCH 0.1500 31603 13 H3 0.0681 4.9386 -2.5154 H 1 UNCH 0.1500 31604 14 H4 0.2416 2.6345 -1.6107 H 1 UNCH 0.1500 31605 15 H5 1.7578 2.1560 0.2986 H 1 UNCH 0.1500 31606@<TRIPOS>BOND 31607 1 1 2 1 31608 2 1 10 1 31609 3 2 3 1 31610 4 2 4 1 31611 5 4 5 1 31612 6 4 11 1 31613 7 5 6 2 31614 8 5 10 1 31615 9 6 7 1 31616 10 6 12 1 31617 11 7 8 2 31618 12 7 13 1 31619 13 8 9 1 31620 14 8 14 1 31621 15 9 10 2 31622 16 9 15 1 31623@<TRIPOS>SUBSTRUCTURE 31624 1 UNCH 1 31625@<TRIPOS>COMMENT 31626COMMENT 2-CHLORO-1,3,2-BENZATHIAPHOSPHOLE 31627@<TRIPOS>MOLECULE 31628KIKVUV 31629 24 25 1 0 0 31630SMALL 31631USER_CHARGES 31632@<TRIPOS>ATOM 31633 1 C1 2.2020 3.6553 7.2592 C.2 1 UNCH -0.0280 31634 2 C2 0.9950 4.2999 7.4576 C.2 1 UNCH 0.1900 31635 3 C3 0.6237 5.2700 6.5406 C.2 1 UNCH 0.5000 31636 4 N1 1.3709 5.6175 5.4667 N.2 1 UNCH -0.6200 31637 5 C4 2.5451 4.9619 5.3125 C.2 1 UNCH 0.5000 31638 6 C5 2.9990 3.9785 6.1766 C.2 1 UNCH 0.1900 31639 7 N2 2.6199 2.6363 8.1686 N.2 1 UNCH 0.6610 31640 8 O1 2.3005 1.4133 7.9759 O.3 1 UNCH -0.6330 31641 9 F1 0.2206 3.9962 8.5064 F 1 UNCH -0.1900 31642 10 F2 -0.5415 5.9097 6.7115 F 1 UNCH -0.1900 31643 11 F3 3.3000 5.2937 4.2560 F 1 UNCH -0.1900 31644 12 F4 4.1714 3.3626 5.9811 F 1 UNCH -0.1900 31645 13 N2B 3.3374 3.0167 9.1957 N.2 1 UNCH 0.6610 31646 14 C1B 3.7553 1.9977 10.1051 C.2 1 UNCH -0.0280 31647 15 O1B 3.6567 4.2397 9.3884 O.3 1 UNCH -0.6330 31648 16 C2B 4.9622 1.3531 9.9067 C.2 1 UNCH 0.1900 31649 17 C5B 2.9582 1.6745 11.1877 C.2 1 UNCH 0.1900 31650 18 C3B 5.3335 0.3830 10.8237 C.2 1 UNCH 0.5000 31651 19 F1B 5.7367 1.6568 8.8579 F 1 UNCH -0.1900 31652 20 C4B 3.4122 0.6911 12.0518 C.2 1 UNCH 0.5000 31653 21 F4B 1.7859 2.2904 11.3832 F 1 UNCH -0.1900 31654 22 N1B 4.5863 0.0355 11.8976 N.2 1 UNCH -0.6200 31655 23 F2B 6.4987 -0.2567 10.6528 F 1 UNCH -0.1900 31656 24 F3B 2.6572 0.3593 13.1083 F 1 UNCH -0.1900 31657@<TRIPOS>BOND 31658 1 1 7 1 31659 2 1 6 1 31660 3 1 2 2 31661 4 2 9 1 31662 5 2 3 1 31663 6 3 10 1 31664 7 3 4 2 31665 8 4 5 1 31666 9 5 11 1 31667 10 5 6 2 31668 11 6 12 1 31669 12 7 13 2 31670 13 7 8 1 31671 14 13 15 1 31672 15 13 14 1 31673 16 14 17 1 31674 17 14 16 2 31675 18 16 19 1 31676 19 16 18 1 31677 20 17 21 1 31678 21 17 20 2 31679 22 18 23 1 31680 23 18 22 2 31681 24 20 24 1 31682 25 20 22 1 31683@<TRIPOS>SUBSTRUCTURE 31684 1 UNCH 1 31685@<TRIPOS>COMMENT 31686COMMENT (E)-1,2-BIS(2,3,5,6-TETRAFLUORO-4-PYRIDYL)DIAZENE 1,2-DIOXI 31687@<TRIPOS>MOLECULE 31688KIMLEX01 31689 5 4 1 0 0 31690SMALL 31691USER_CHARGES 31692@<TRIPOS>ATOM 31693 1 C1 1.5128 1.5204 0.6219 C.3 1 KIML 0.9474 31694 2 O1 2.5782 2.2614 0.7558 O.3 1 KIML -0.9274 31695 3 F1 0.3787 2.2491 0.7584 F 1 KIML -0.3400 31696 4 F2 1.4719 0.5342 1.5501 F 1 KIML -0.3400 31697 5 F3 1.4671 0.9289 -0.5963 F 1 KIML -0.3400 31698@<TRIPOS>BOND 31699 1 1 5 1 31700 2 1 4 1 31701 3 1 3 1 31702 4 1 2 1 31703@<TRIPOS>SUBSTRUCTURE 31704 1 KIML 1 31705@<TRIPOS>COMMENT 31706COMMENT CESIUM TRIFLUORORTHOCARBONATE (AT -100 DEG.C, MONOCLINIC FO 31707@<TRIPOS>MOLECULE 31708KINKUN 31709 31 31 1 0 0 31710SMALL 31711USER_CHARGES 31712@<TRIPOS>ATOM 31713 1 O1 3.5563 3.0245 8.0957 O.3 1 UNCH -0.2590 31714 2 N1 4.9063 3.0098 7.6953 N.3 1 UNCH -0.4901 31715 3 C1 5.7405 3.8594 8.5633 C.3 1 UNCH 0.5073 31716 4 C2 5.4473 3.5325 10.0027 C.2 1 UNCH -0.2882 31717 5 C3 4.3998 2.7678 10.3523 C.2 1 UNCH -0.2882 31718 6 C4 3.4439 2.2585 9.3095 C.3 1 UNCH 0.4182 31719 7 C5 5.1967 2.7953 6.3545 C.2 1 UNCH -0.0500 31720 8 C6 4.5460 2.1750 5.3485 C.2 1 UNCH 0.1660 31721 9 C7 5.2031 2.0992 4.0782 C.1 1 UNCH 0.4921 31722 10 N2 5.7504 2.0601 3.0545 N.1 1 UNCH -0.5571 31723 11 S1 3.0230 1.3508 5.5587 S.3 1 UNCH -0.3310 31724 12 C8 1.7965 2.4739 4.7579 C.3 1 UNCH 0.2300 31725 13 C9 1.9320 2.4294 3.2305 C.3 1 UNCH 0.0000 31726 14 C10 1.9122 3.9183 5.2610 C.3 1 UNCH 0.0000 31727 15 C11 0.4109 1.9264 5.1449 C.3 1 UNCH 0.0000 31728 16 H1 5.5408 4.9184 8.3670 H 1 UNCH 0.0000 31729 17 H2 6.8009 3.6623 8.3690 H 1 UNCH 0.0000 31730 18 H3 6.1278 3.9134 10.7566 H 1 UNCH 0.1500 31731 19 H4 4.2185 2.5045 11.3883 H 1 UNCH 0.1500 31732 20 H5 2.4164 2.3773 9.6667 H 1 UNCH 0.0000 31733 21 H6 3.6151 1.1970 9.0995 H 1 UNCH 0.0000 31734 22 H7 6.1779 3.2139 6.1276 H 1 UNCH 0.1500 31735 23 H8 1.9055 1.4026 2.8479 H 1 UNCH 0.0000 31736 24 H9 1.1068 2.9726 2.7541 H 1 UNCH 0.0000 31737 25 H10 2.8548 2.9031 2.8836 H 1 UNCH 0.0000 31738 26 H11 1.1289 4.5441 4.8162 H 1 UNCH 0.0000 31739 27 H12 2.8694 4.3764 4.9917 H 1 UNCH 0.0000 31740 28 H13 1.7909 3.9817 6.3474 H 1 UNCH 0.0000 31741 29 H14 0.2583 1.9356 6.2310 H 1 UNCH 0.0000 31742 30 H15 0.2629 0.9000 4.7881 H 1 UNCH 0.0000 31743 31 H16 -0.3861 2.5373 4.7038 H 1 UNCH 0.0000 31744@<TRIPOS>BOND 31745 1 1 2 1 31746 2 1 6 1 31747 3 2 3 1 31748 4 2 7 1 31749 5 3 4 1 31750 6 3 16 1 31751 7 3 17 1 31752 8 4 5 2 31753 9 4 18 1 31754 10 5 6 1 31755 11 5 19 1 31756 12 6 20 1 31757 13 6 21 1 31758 14 7 8 2 31759 15 7 22 1 31760 16 8 9 1 31761 17 8 11 1 31762 18 9 10 3 31763 19 11 12 1 31764 20 12 13 1 31765 21 12 14 1 31766 22 12 15 1 31767 23 13 23 1 31768 24 13 24 1 31769 25 13 25 1 31770 26 14 26 1 31771 27 14 27 1 31772 28 14 28 1 31773 29 15 29 1 31774 30 15 30 1 31775 31 15 31 1 31776@<TRIPOS>SUBSTRUCTURE 31777 1 UNCH 1 31778@<TRIPOS>COMMENT 31779COMMENT 2-(T-BUTYLTHIO)-3-(3,6-DIHYDRO-2H-1,2-OXAZIN-2-YL)ACRYLONIT 31780@<TRIPOS>MOLECULE 31781KINTUW 31782 34 33 1 0 0 31783SMALL 31784USER_CHARGES 31785@<TRIPOS>ATOM 31786 1 N1 2.5382 2.0403 1.7063 N.3 1 KINT -0.8100 31787 2 N2 -1.0340 2.4688 2.0117 N.1 1 KINT 0.1043 31788 3 C1 1.8807 3.2373 2.2790 C.3 1 KINT 0.2700 31789 4 C2 0.8455 3.8803 1.3424 C.3 1 KINT 0.0000 31790 5 C3 -0.2597 2.9277 0.8967 C.3 1 KINT 0.2657 31791 6 C4 -1.6726 2.0850 2.9164 C.1 1 KINT -0.3700 31792 7 H1 2.6306 3.9876 2.5630 H 1 KINT 0.0000 31793 8 H2 1.3554 2.9810 3.2049 H 1 KINT 0.0000 31794 9 H3 0.3928 4.7300 1.8692 H 1 KINT 0.0000 31795 10 H4 1.3349 4.2975 0.4561 H 1 KINT 0.0000 31796 11 H5 0.1461 2.0609 0.3663 H 1 KINT 0.0000 31797 12 H6 -0.9322 3.4477 0.2050 H 1 KINT 0.0000 31798 13 C1A 3.1542 1.2316 2.7830 C.3 1 KINT 0.2700 31799 14 C1B 3.5658 2.4450 0.7197 C.3 1 KINT 0.2700 31800 15 C2A 2.1426 0.3943 3.5816 C.3 1 KINT 0.0000 31801 16 H1A 3.7181 1.8754 3.4712 H 1 KINT 0.0000 31802 17 H2A 3.8871 0.5324 2.3670 H 1 KINT 0.0000 31803 18 C2B 3.9713 1.3198 -0.2456 C.3 1 KINT 0.0000 31804 19 H1B 4.4598 2.8256 1.2316 H 1 KINT 0.0000 31805 20 H2B 3.2026 3.2752 0.1051 H 1 KINT 0.0000 31806 21 C3A 1.3120 -0.5546 2.7230 C.3 1 KINT 0.2657 31807 22 H3A 2.6985 -0.1916 4.3247 H 1 KINT 0.0000 31808 23 H4A 1.4680 1.0439 4.1490 H 1 KINT 0.0000 31809 24 C3B 2.8035 0.7263 -1.0275 C.3 1 KINT 0.2657 31810 25 H3B 4.7038 1.7278 -0.9538 H 1 KINT 0.0000 31811 26 H4B 4.4840 0.5162 0.2934 H 1 KINT 0.0000 31812 27 N2A 2.1380 -1.5293 2.0741 N.1 1 KINT 0.1043 31813 28 H5A 0.7397 -0.0131 1.9637 H 1 KINT 0.0000 31814 29 H6A 0.5925 -1.0848 3.3572 H 1 KINT 0.0000 31815 30 N2B 2.1889 1.7073 -1.8721 N.1 1 KINT 0.1043 31816 31 H5B 2.0442 0.3074 -0.3603 H 1 KINT 0.0000 31817 32 H6B 3.1669 -0.0904 -1.6616 H 1 KINT 0.0000 31818 33 C4A 2.8041 -2.3297 1.5363 C.1 1 KINT -0.3700 31819 34 C4B 1.6767 2.5020 -2.5648 C.1 1 KINT -0.3700 31820@<TRIPOS>BOND 31821 1 1 14 1 31822 2 1 13 1 31823 3 1 3 1 31824 4 2 6 3 31825 5 2 5 1 31826 6 3 8 1 31827 7 3 7 1 31828 8 3 4 1 31829 9 4 10 1 31830 10 4 9 1 31831 11 4 5 1 31832 12 5 12 1 31833 13 5 11 1 31834 14 13 17 1 31835 15 13 16 1 31836 16 13 15 1 31837 17 14 20 1 31838 18 14 19 1 31839 19 14 18 1 31840 20 15 23 1 31841 21 15 22 1 31842 22 15 21 1 31843 23 18 26 1 31844 24 18 25 1 31845 25 18 24 1 31846 26 21 29 1 31847 27 21 28 1 31848 28 21 27 1 31849 29 24 32 1 31850 30 24 31 1 31851 31 24 30 1 31852 32 27 33 3 31853 33 30 34 3 31854@<TRIPOS>SUBSTRUCTURE 31855 1 KINT 1 31856@<TRIPOS>COMMENT 31857COMMENT 3,3',3''-NITRILOTRIPROPYLISOCYANIDE (AT -105DEG.C) TALC 31858@<TRIPOS>MOLECULE 31859KINWEJ 31860 39 43 1 0 0 31861SMALL 31862USER_CHARGES 31863@<TRIPOS>ATOM 31864 1 C1 4.1746 7.6207 2.9594 C.3 1 KINW 0.0000 31865 2 C2 5.5829 7.2140 3.4320 C.3 1 KINW 0.1080 31866 3 C3 6.5434 6.4513 2.5761 C.2 1 KINW -0.1080 31867 4 C4 6.8847 5.1976 2.1271 C.2 1 KINW -0.1500 31868 5 C5 8.0150 5.0955 1.3123 C.2 1 KINW -0.1500 31869 6 C6 8.7757 6.2365 0.9907 C.2 1 KINW -0.1500 31870 7 C7 8.4177 7.4941 1.4820 C.2 1 KINW -0.1500 31871 8 C8 7.2907 7.5664 2.2666 C.2 1 KINW -0.1080 31872 9 C9 6.4400 8.4861 3.0866 C.3 1 KINW 0.1080 31873 10 C10 5.3934 9.4402 2.4760 C.3 1 KINW 0.0000 31874 11 C11 4.8346 9.0088 1.1042 C.3 1 KINW 0.0610 31875 12 C12 5.8260 8.8683 -0.0185 C.2 1 KINW 0.5690 31876 13 O1 6.6452 9.7498 -0.2751 O.2 1 KINW -0.5700 31877 14 N1 5.7160 7.7460 -0.7988 N.3 1 KINW -0.3680 31878 15 N2 5.0248 6.6086 -0.5012 N.2 1 KINW -0.5120 31879 16 C13 4.2728 6.6012 0.5511 C.2 1 KINW 0.5390 31880 17 C14 3.9996 7.7754 1.4344 C.3 1 KINW 0.0610 31881 18 C15 4.1826 9.1083 3.3735 C.3 1 KINW 0.0000 31882 19 O2 3.5669 5.5095 0.9439 O.3 1 KINW -0.4300 31883 20 C16 3.7137 4.3323 0.1350 C.3 1 KINW 0.2800 31884 21 C17 2.9289 3.2127 0.7901 C.3 1 KINW 0.0000 31885 22 H1 3.3850 7.0288 3.4294 H 1 KINW 0.0000 31886 23 H2 5.5971 6.9574 4.4999 H 1 KINW 0.0000 31887 24 H3 6.3017 4.3238 2.3931 H 1 KINW 0.1500 31888 25 H4 8.3162 4.1250 0.9257 H 1 KINW 0.1500 31889 26 H5 9.6550 6.1353 0.3592 H 1 KINW 0.1500 31890 27 H6 9.0007 8.3786 1.2498 H 1 KINW 0.1500 31891 28 H7 6.9333 8.9286 3.9624 H 1 KINW 0.0000 31892 29 H8 5.7061 10.4869 2.5092 H 1 KINW 0.0000 31893 30 H9 4.1418 9.7936 0.7632 H 1 KINW 0.0000 31894 31 H10 6.3981 7.6579 -1.5458 H 1 KINW 0.3700 31895 32 H11 2.9446 8.0291 1.2468 H 1 KINW 0.0000 31896 33 H12 4.3854 9.2562 4.4402 H 1 KINW 0.0000 31897 34 H13 3.2700 9.6462 3.0953 H 1 KINW 0.0000 31898 35 H14 3.3164 4.5263 -0.8673 H 1 KINW 0.0000 31899 36 H15 4.7699 4.0500 0.0681 H 1 KINW 0.0000 31900 37 H16 3.0054 2.2901 0.2080 H 1 KINW 0.0000 31901 38 H17 1.8726 3.4856 0.8839 H 1 KINW 0.0000 31902 39 H18 3.3003 3.0240 1.8029 H 1 KINW 0.0000 31903@<TRIPOS>BOND 31904 1 1 22 1 31905 2 1 18 1 31906 3 1 17 1 31907 4 1 2 1 31908 5 2 23 1 31909 6 2 9 1 31910 7 2 3 1 31911 8 3 8 1 31912 9 3 4 2 31913 10 4 24 1 31914 11 4 5 1 31915 12 5 25 1 31916 13 5 6 2 31917 14 6 26 1 31918 15 6 7 1 31919 16 7 27 1 31920 17 7 8 2 31921 18 8 9 1 31922 19 9 28 1 31923 20 9 10 1 31924 21 10 29 1 31925 22 10 18 1 31926 23 10 11 1 31927 24 11 30 1 31928 25 11 17 1 31929 26 11 12 1 31930 27 12 14 am 31931 28 12 13 2 31932 29 14 31 1 31933 30 14 15 1 31934 31 15 16 2 31935 32 16 19 1 31936 33 16 17 1 31937 34 17 32 1 31938 35 18 34 1 31939 36 18 33 1 31940 37 19 20 1 31941 38 20 36 1 31942 39 20 35 1 31943 40 20 21 1 31944 41 21 39 1 31945 42 21 38 1 31946 43 21 37 1 31947@<TRIPOS>SUBSTRUCTURE 31948 1 KINW 1 31949@<TRIPOS>COMMENT 31950COMMENT 3-ETHOXY-BENZO(J)-4,5-DIAZATETRACYCLO(6.4.1.0.0-9,12-)TRIDE 31951@<TRIPOS>MOLECULE 31952KINWIN 31953 19 18 1 0 0 31954SMALL 31955USER_CHARGES 31956@<TRIPOS>ATOM 31957 1 C1 -0.7839 -1.2623 9.1457 C.2 1 UNCH 0.6590 31958 2 O1 -0.8078 -1.5805 10.3271 O.2 1 UNCH -0.5700 31959 3 O2 -0.9291 -2.1834 8.1789 O.3 1 UNCH -0.6500 31960 4 C2 -0.5315 0.1607 8.6419 C.3 1 UNCH 0.5640 31961 5 N1 -0.3882 1.0745 9.8219 N.3 1 UNCH -0.8530 31962 6 C3 -1.6583 0.6265 7.7046 C.3 1 UNCH 0.0000 31963 7 C4 -1.3185 1.8874 6.9138 C.3 1 UNCH 0.2340 31964 8 F1 -0.0995 1.6973 6.3274 F 1 UNCH -0.3400 31965 9 C5 -1.2493 3.0504 7.9123 C.2 1 UNCH 0.9060 31966 10 O3 -0.1751 3.1034 8.5973 O.2 1 UNCH -0.9000 31967 11 O4 -2.3292 3.6584 8.1199 O.3 1 UNCH -0.9000 31968 12 H1 -1.0589 -3.0433 8.6361 H 1 UNCH 0.5000 31969 13 H2 0.4451 0.1596 8.1460 H 1 UNCH 0.0000 31970 14 H3 -1.2818 1.3307 10.2531 H 1 UNCH 0.4500 31971 15 H4 0.2471 0.7208 10.5394 H 1 UNCH 0.4500 31972 16 H5 -0.0018 2.0019 9.4873 H 1 UNCH 0.4500 31973 17 H6 -2.5909 0.7594 8.2679 H 1 UNCH 0.0000 31974 18 H7 -1.8544 -0.1650 6.9707 H 1 UNCH 0.0000 31975 19 H8 -2.0534 2.0853 6.1280 H 1 UNCH 0.0000 31976@<TRIPOS>BOND 31977 1 1 2 2 31978 2 1 3 1 31979 3 1 4 1 31980 4 3 12 1 31981 5 4 5 1 31982 6 4 6 1 31983 7 4 13 1 31984 8 5 14 1 31985 9 5 15 1 31986 10 5 16 1 31987 11 6 7 1 31988 12 6 17 1 31989 13 6 18 1 31990 14 7 8 1 31991 15 7 9 1 31992 16 7 19 1 31993 17 9 10 2 31994 18 9 11 1 31995@<TRIPOS>SUBSTRUCTURE 31996 1 UNCH 1 31997@<TRIPOS>COMMENT 31998COMMENT D-ERYTHRO-4-FLUOROGLUTAMIC ACID (FOR STEREOISOMER SEE KINWO 31999@<TRIPOS>MOLECULE 32000KIRCAP 32001 35 37 1 0 0 32002SMALL 32003USER_CHARGES 32004@<TRIPOS>ATOM 32005 1 O1 1.4495 1.7184 9.3581 O.3 1 UNCH -0.5200 32006 2 O2 2.6495 3.0245 8.0627 O.2 1 UNCH -0.5200 32007 3 O3 0.9960 -2.9334 8.1345 O.3 1 UNCH -0.5200 32008 4 O4 0.6253 -3.3831 6.0208 O.2 1 UNCH -0.5200 32009 5 O5 0.5766 -3.2101 2.5822 O.3 1 UNCH -0.5200 32010 6 O6 -0.1930 -1.6003 3.8454 O.2 1 UNCH -0.5200 32011 7 O7 3.5068 -3.4110 5.4078 O.3 1 UNCH -0.5200 32012 8 O8 2.8464 -4.3074 3.5274 O.2 1 UNCH -0.5200 32013 9 O9 5.9912 -0.1571 5.1949 O.2 1 UNCH -0.5700 32014 10 O10 5.6184 1.9294 4.3146 O.3 1 UNCH -0.4300 32015 11 O11 2.3219 -0.1488 2.6609 O.3 1 UNCH -0.1800 32016 12 O12 4.2876 -1.2912 3.2834 O.3 1 UNCH -0.1800 32017 13 N1 2.0483 1.9691 8.3053 N.2 1 UNCH 0.9070 32018 14 N2 1.0265 -2.6524 6.9317 N.2 1 UNCH 0.9070 32019 15 N3 0.7328 -2.3399 3.4527 N.2 1 UNCH 0.7998 32020 16 N4 2.8593 -3.3728 4.3429 N.2 1 UNCH 0.7998 32021 17 N5 2.8864 -1.4990 2.8458 N.3 1 UNCH -0.4700 32022 18 C1 2.1247 -2.0682 4.0385 C.3 1 UNCH 0.8939 32023 19 C2 2.0684 -1.0649 5.2356 C.2 1 UNCH -0.1435 32024 20 C3 1.5753 -1.3397 6.5424 C.2 1 UNCH 0.1330 32025 21 C4 1.5709 -0.3452 7.5435 C.2 1 UNCH -0.1500 32026 22 C5 2.0458 0.9383 7.2573 C.2 1 UNCH 0.1330 32027 23 C6 2.5182 1.2554 5.9804 C.2 1 UNCH -0.1500 32028 24 C7 2.5296 0.2749 4.9751 C.2 1 UNCH -0.1435 32029 25 C8 3.0770 0.6397 3.5906 C.3 1 UNCH 0.4235 32030 26 C9 4.4734 0.1284 3.3181 C.3 1 UNCH 0.3410 32031 27 C10 5.4514 0.5769 4.3804 C.2 1 UNCH 0.6590 32032 28 C11 6.5332 2.4523 5.2835 C.3 1 UNCH 0.2800 32033 29 H1 1.1943 -0.5714 8.5427 H 1 UNCH 0.1500 32034 30 H2 2.8782 2.2619 5.7626 H 1 UNCH 0.1500 32035 31 H3 2.9416 1.7021 3.3658 H 1 UNCH 0.0000 32036 32 H4 4.8460 0.4272 2.3313 H 1 UNCH 0.0000 32037 33 H5 7.5264 2.0130 5.1487 H 1 UNCH 0.0000 32038 34 H6 6.6069 3.5324 5.1299 H 1 UNCH 0.0000 32039 35 H7 6.1599 2.2696 6.2960 H 1 UNCH 0.0000 32040@<TRIPOS>BOND 32041 1 1 13 1 32042 2 2 13 2 32043 3 3 14 1 32044 4 4 14 2 32045 5 5 15 1 32046 6 6 15 2 32047 7 7 16 1 32048 8 8 16 2 32049 9 9 27 2 32050 10 10 27 1 32051 11 10 28 1 32052 12 11 17 1 32053 13 11 25 1 32054 14 12 17 1 32055 15 12 26 1 32056 16 13 22 1 32057 17 14 20 1 32058 18 15 18 1 32059 19 16 18 1 32060 20 17 18 1 32061 21 18 19 1 32062 22 19 20 1 32063 23 19 24 2 32064 24 20 21 2 32065 25 21 22 1 32066 26 21 29 1 32067 27 22 23 2 32068 28 23 24 1 32069 29 23 30 1 32070 30 24 25 1 32071 31 25 26 1 32072 32 25 31 1 32073 33 26 27 1 32074 34 26 32 1 32075 35 28 33 1 32076 36 28 34 1 32077 37 28 35 1 32078@<TRIPOS>SUBSTRUCTURE 32079 1 UNCH 1 32080@<TRIPOS>COMMENT 32081COMMENT METHYL 1,1,7,9-TETRANITRO-2,5-EPOXY-1,2,4,5-TETRAHYDRO-3,2- 32082@<TRIPOS>MOLECULE 32083KIRCOD 32084 21 21 1 0 0 32085SMALL 32086USER_CHARGES 32087@<TRIPOS>ATOM 32088 1 CL1 5.0771 4.3358 13.1726 CL 1 UNCH -0.0510 32089 2 N1 5.0096 5.7939 12.1941 N.3 1 UNCH -0.2650 32090 3 C1 3.7493 6.4708 12.4430 C.3 1 UNCH -0.0420 32091 4 C2 3.9975 5.7803 11.1083 C.3 1 UNCH 0.1580 32092 5 C3 4.3713 6.6476 9.9626 C.2 1 UNCH 0.7200 32093 6 O1 3.8068 7.7078 9.7270 O.2 1 UNCH -0.5700 32094 7 O2 5.4004 6.1205 9.2375 O.3 1 UNCH -0.4300 32095 8 C4 5.7996 6.9312 8.1319 C.3 1 UNCH 0.2800 32096 9 C5 3.2504 4.5259 10.8183 C.2 1 UNCH 0.6300 32097 10 O3 2.0602 4.4318 11.0953 O.2 1 UNCH -0.5700 32098 11 N2 3.9839 3.5196 10.2231 N.3 1 UNCH -0.7301 32099 12 C6 3.4204 2.2113 10.0135 C.3 1 UNCH 0.3001 32100 13 H1 3.0205 6.0335 13.1166 H 1 UNCH 0.1000 32101 14 H2 3.7883 7.5533 12.4765 H 1 UNCH 0.1000 32102 15 H3 6.6247 6.4261 7.6222 H 1 UNCH 0.0000 32103 16 H4 6.1528 7.9070 8.4795 H 1 UNCH 0.0000 32104 17 H5 4.9735 7.0465 7.4232 H 1 UNCH 0.0000 32105 18 H6 4.9912 3.6284 10.1797 H 1 UNCH 0.3700 32106 19 H7 4.0260 1.6867 9.2711 H 1 UNCH 0.0000 32107 20 H8 2.3878 2.2929 9.6638 H 1 UNCH 0.0000 32108 21 H9 3.4416 1.6664 10.9610 H 1 UNCH 0.0000 32109@<TRIPOS>BOND 32110 1 1 2 1 32111 2 2 3 1 32112 3 2 4 1 32113 4 3 4 1 32114 5 3 13 1 32115 6 3 14 1 32116 7 4 5 1 32117 8 4 9 1 32118 9 5 6 2 32119 10 5 7 1 32120 11 7 8 1 32121 12 8 15 1 32122 13 8 16 1 32123 14 8 17 1 32124 15 9 10 2 32125 16 9 11 am 32126 17 11 12 1 32127 18 11 18 1 32128 19 12 19 1 32129 20 12 20 1 32130 21 12 21 1 32131@<TRIPOS>SUBSTRUCTURE 32132 1 UNCH 1 32133@<TRIPOS>COMMENT 32134COMMENT (-)-(1R,2R)-(E)-1-CHLORO-2-METHOXYCARBONYL-2-METHYLCARBAMOY 32135@<TRIPOS>MOLECULE 32136KITREK 32137 30 31 1 0 0 32138SMALL 32139USER_CHARGES 32140@<TRIPOS>ATOM 32141 1 N1 -0.2756 0.9316 2.7573 N.2 1 KITR -0.1790 32142 2 C1 -0.2132 1.0009 4.0865 C.2 1 KITR 0.5210 32143 3 N2 -0.1779 2.1324 4.8075 N.2 1 KITR -0.5670 32144 4 C2 -0.0722 3.1729 3.9662 C.2 1 KITR 0.1054 32145 5 C3 -0.3088 3.1942 2.5996 C.2 1 KITR 0.2272 32146 6 C4 -0.4751 1.9666 1.9399 C.2 1 KITR 0.4610 32147 7 N3 -0.5448 1.7956 0.5548 N.3 1 KITR -0.9000 32148 8 N4 -0.1566 4.4763 2.1089 N.2 1 KITR -0.5653 32149 9 C5 0.4381 5.1322 3.0872 C.2 1 KITR 0.0365 32150 10 N5 0.6536 4.3180 4.1696 N.3 1 KITR 0.0476 32151 11 C6 1.8346 4.3506 5.0256 C.3 1 KITR 0.2556 32152 12 C7 2.9827 3.4948 4.4355 C.3 1 KITR 0.2800 32153 13 O1 2.6790 2.0950 4.5226 O.3 1 KITR -0.5600 32154 14 C8 3.6523 1.2549 3.8701 C.3 1 KITR 0.2800 32155 15 P1 3.0215 0.6251 2.2597 P 1 KITR 1.1712 32156 16 O2 1.6854 -0.0977 2.3545 O.3 1 KITR -0.9500 32157 17 O3 4.1334 0.0427 1.4420 O.2 1 KITR -0.9500 32158 18 O4 2.6909 2.0078 1.4889 O.3 1 KITR -0.7712 32159 19 H1 0.2447 0.1221 2.3607 H 1 KITR 0.4570 32160 20 H2 -0.0053 0.0710 4.6059 H 1 KITR 0.1500 32161 21 H3 0.0266 1.0217 0.2212 H 1 KITR 0.4000 32162 22 H4 -0.3306 2.6730 0.0789 H 1 KITR 0.4000 32163 23 H5 0.8108 6.1476 3.0311 H 1 KITR 0.1500 32164 24 H6 2.1422 5.3979 5.1129 H 1 KITR 0.0000 32165 25 H7 1.5283 3.9847 6.0114 H 1 KITR 0.0000 32166 26 H8 3.8934 3.6810 5.0156 H 1 KITR 0.0000 32167 27 H9 3.1686 3.7715 3.3919 H 1 KITR 0.0000 32168 28 H10 4.6021 1.7802 3.7238 H 1 KITR 0.0000 32169 29 H11 3.8260 0.3876 4.5133 H 1 KITR 0.0000 32170 30 H12 2.8960 1.8190 0.5514 H 1 KITR 0.5000 32171@<TRIPOS>BOND 32172 1 1 19 1 32173 2 1 6 2 32174 3 1 2 am 32175 4 2 20 1 32176 5 2 3 2 32177 6 3 4 1 32178 7 4 10 1 32179 8 4 5 2 32180 9 5 8 1 32181 10 5 6 1 32182 11 6 7 am 32183 12 7 22 1 32184 13 7 21 1 32185 14 8 9 2 32186 15 9 23 1 32187 16 9 10 am 32188 17 10 11 1 32189 18 11 25 1 32190 19 11 24 1 32191 20 11 12 1 32192 21 12 27 1 32193 22 12 26 1 32194 23 12 13 1 32195 24 13 14 1 32196 25 14 29 1 32197 26 14 28 1 32198 27 14 15 1 32199 28 15 18 1 32200 29 15 17 2 32201 30 15 16 1 32202 31 18 30 1 32203@<TRIPOS>SUBSTRUCTURE 32204 1 KITR 1 32205@<TRIPOS>COMMENT 32206COMMENT 9-(2'-PHOSPHONOMETHOXYETHYL)ADENINE (IN VIVO ANTIRETROVIRUS 32207@<TRIPOS>MOLECULE 32208KIYGAA 32209 20 19 1 0 0 32210SMALL 32211USER_CHARGES 32212@<TRIPOS>ATOM 32213 1 C1 2.0529 3.8871 1.9794 C.3 1 UNCH 0.2300 32214 2 C2 0.7806 3.1732 1.6032 C.3 1 UNCH 1.0200 32215 3 F1 0.9733 2.3128 0.5790 F 1 UNCH -0.3400 32216 4 F2 0.3255 2.4251 2.6395 F 1 UNCH -0.3400 32217 5 F3 -0.2141 4.0128 1.2512 F 1 UNCH -0.3400 32218 6 C3 2.4806 4.6630 0.7647 C.3 1 UNCH 1.0200 32219 7 F4 2.6660 3.8601 -0.3053 F 1 UNCH -0.3400 32220 8 F5 3.6648 5.2804 0.9825 F 1 UNCH -0.3400 32221 9 F6 1.5920 5.6153 0.4151 F 1 UNCH -0.3400 32222 10 S1 1.7748 4.9509 3.4785 S.3 1 UNCH -0.2300 32223 11 S2 3.6720 5.2692 4.2219 S.3 1 UNCH -0.1410 32224 12 C4 4.1298 6.7905 3.5357 C.2 1 UNCH 0.5910 32225 13 N1 3.3560 7.6914 3.0380 N.2 1 UNCH -0.8500 32226 14 C5 5.6018 6.9604 3.7529 C.2 1 UNCH 0.4400 32227 15 N2 5.9804 7.7548 4.8049 N.3 1 UNCH -0.8000 32228 16 S3 6.6844 6.2831 2.6921 S.2 1 UNCH -0.3800 32229 17 H1 2.8092 3.1379 2.2362 H 1 UNCH 0.0000 32230 18 H2 2.3943 7.3338 3.0640 H 1 UNCH 0.4000 32231 19 H3 6.9541 8.0238 4.8846 H 1 UNCH 0.3700 32232 20 H4 5.2971 8.3207 5.2963 H 1 UNCH 0.3700 32233@<TRIPOS>BOND 32234 1 1 2 1 32235 2 1 6 1 32236 3 1 10 1 32237 4 1 17 1 32238 5 2 3 1 32239 6 2 4 1 32240 7 2 5 1 32241 8 6 7 1 32242 9 6 8 1 32243 10 6 9 1 32244 11 10 11 1 32245 12 11 12 1 32246 13 12 13 2 32247 14 12 14 1 32248 15 13 18 1 32249 16 14 15 1 32250 17 14 16 2 32251 18 15 19 1 32252 19 15 20 1 32253@<TRIPOS>SUBSTRUCTURE 32254 1 UNCH 1 32255@<TRIPOS>COMMENT 32256COMMENT 6,6,6-TRIFLUORO-5-TRIFLUOROMETHYL-2-IMINO-1-THIO-3,4-DITHIA 32257@<TRIPOS>MOLECULE 32258KOBXOO 32259 14 14 1 0 0 32260SMALL 32261USER_CHARGES 32262@<TRIPOS>ATOM 32263 1 O1 -1.4692 0.4342 5.0406 O.2 1 KOBX -0.5700 32264 2 O2 0.1941 2.5331 3.8066 O.3 1 KOBX -0.5200 32265 3 O3 1.8965 3.0073 5.1035 O.2 1 KOBX -0.5200 32266 4 N1 -1.5069 0.9922 7.2971 N.3 1 KOBX -0.4100 32267 5 N2 -0.5693 1.6236 8.1329 N.3 1 KOBX -0.5200 32268 6 N3 1.2133 3.2062 7.8540 N.3 1 KOBX -0.9000 32269 7 N4 0.7569 2.5529 4.9070 N.2 1 KOBX 0.8356 32270 8 C1 0.3034 2.3359 7.3118 C.2 1 KOBX 0.2000 32271 9 C2 0.0528 2.0381 6.0225 C.2 1 KOBX 0.2188 32272 10 C3 -1.0516 1.0812 5.9813 C.2 1 KOBX 0.6156 32273 11 H1 -1.9710 0.1414 7.6019 H 1 KOBX 0.3700 32274 12 H2 -0.9813 2.2420 8.8381 H 1 KOBX 0.4000 32275 13 H3 1.6028 2.8569 8.7274 H 1 KOBX 0.4000 32276 14 H4 1.9579 3.4620 7.1962 H 1 KOBX 0.4000 32277@<TRIPOS>BOND 32278 1 1 10 2 32279 2 2 7 1 32280 3 3 7 2 32281 4 4 11 1 32282 5 4 10 am 32283 6 4 5 1 32284 7 5 12 1 32285 8 5 8 1 32286 9 6 14 1 32287 10 6 13 1 32288 11 6 8 1 32289 12 7 9 1 32290 13 8 9 2 32291 14 9 10 1 32292@<TRIPOS>SUBSTRUCTURE 32293 1 KOBX 1 32294@<TRIPOS>COMMENT 32295COMMENT 3-AMINO-4-NITRO-1,2-DIHYDRO-5-PYRAZOLONE 32296@<TRIPOS>MOLECULE 32297KOBYOP 32298 14 15 1 0 0 32299SMALL 32300USER_CHARGES 32301@<TRIPOS>ATOM 32302 1 N1 4.7352 -0.1370 1.4817 N.3 1 UNCH 0.2996 32303 2 N2 4.2983 0.7634 2.3833 N.2 1 UNCH -0.7068 32304 3 C1 3.6547 -0.0350 3.2419 C.2 1 UNCH 0.4390 32305 4 N3 3.6593 -1.3677 2.9398 N.2 1 UNCH -0.5653 32306 5 C2 4.3500 -1.3989 1.8222 C.2 1 UNCH 0.0365 32307 6 N4 2.2425 1.8374 5.9269 N.2 1 UNCH -0.3381 32308 7 N5 1.8599 0.5574 6.2593 N.2 1 UNCH -0.3381 32309 8 C3 2.3265 -0.2479 5.3309 C.2 1 UNCH 0.0365 32310 9 N6 3.0113 0.4674 4.3877 N.3 1 UNCH 0.3802 32311 10 C4 2.9287 1.7665 4.8077 C.2 1 UNCH 0.0365 32312 11 H1 5.2756 0.1751 0.6816 H 1 UNCH 0.2700 32313 12 H2 4.5955 -2.2724 1.2343 H 1 UNCH 0.1500 32314 13 H3 2.2057 -1.3207 5.2881 H 1 UNCH 0.1500 32315 14 H4 3.3748 2.5923 4.2728 H 1 UNCH 0.1500 32316@<TRIPOS>BOND 32317 1 1 2 1 32318 2 1 5 am 32319 3 1 11 1 32320 4 2 3 2 32321 5 3 4 am 32322 6 3 9 am 32323 7 4 5 2 32324 8 5 12 1 32325 9 6 7 1 32326 10 6 10 2 32327 11 7 8 2 32328 12 8 9 am 32329 13 8 13 1 32330 14 9 10 am 32331 15 10 14 1 32332@<TRIPOS>SUBSTRUCTURE 32333 1 UNCH 1 32334@<TRIPOS>COMMENT 32335COMMENT 3,4'-BI(1,2,4-TRIAZOLYL) 32336@<TRIPOS>MOLECULE 32337KOBZEG 32338 39 42 1 0 0 32339SMALL 32340USER_CHARGES 32341@<TRIPOS>ATOM 32342 1 CL1 0.7671 8.8067 7.6481 CL 1 UNCH -0.1400 32343 2 CL2 1.5934 6.7698 5.2934 CL 1 UNCH -0.1400 32344 3 C1 1.1963 7.1536 7.9387 C.2 1 UNCH 0.1544 32345 4 C2 1.5407 6.3126 6.9628 C.2 1 UNCH 0.1544 32346 5 C3 1.9045 4.9121 7.2662 C.2 1 UNCH 0.5412 32347 6 O1 2.3270 4.1487 6.3977 O.2 1 UNCH -0.5700 32348 7 C4 1.7290 4.3945 8.6739 C.2 1 UNCH 0.1144 32349 8 C5 1.4021 5.2718 9.6413 C.2 1 UNCH 0.0794 32350 9 C6 1.1700 6.7098 9.3523 C.2 1 UNCH 0.5412 32351 10 O2 0.9515 7.5050 10.2614 O.2 1 UNCH -0.5700 32352 11 N1 1.9715 3.0184 8.7545 N.3 1 UNCH -0.6600 32353 12 C7 1.2717 4.8904 11.0064 C.1 1 UNCH 0.4921 32354 13 N2 1.1471 4.5663 12.1137 N.1 1 UNCH -0.5571 32355 14 N3 1.2495 2.1624 9.5948 N.3 1 UNCH 0.4632 32356 15 N4 0.7680 0.7412 11.2034 N.2 1 UNCH -0.3381 32357 16 N5 -0.3280 0.8554 10.3993 N.2 1 UNCH -0.3381 32358 17 C8 1.7288 1.5168 10.7281 C.2 1 UNCH 0.1335 32359 18 C9 3.0588 1.6660 11.3257 C.2 1 UNCH 0.3630 32360 19 N6 3.9616 2.4263 10.6580 N.2 1 UNCH -0.6200 32361 20 C10 5.1889 2.5609 11.2089 C.2 1 UNCH 0.1600 32362 21 C11 5.5690 1.9741 12.4032 C.2 1 UNCH -0.1500 32363 22 C12 4.6350 1.1993 13.0774 C.2 1 UNCH -0.1500 32364 23 C13 3.3629 1.0405 12.5334 C.2 1 UNCH -0.1500 32365 24 C14 -0.0498 1.6973 9.4188 C.2 1 UNCH 0.1335 32366 25 C15 -0.9758 2.0431 8.3373 C.2 1 UNCH 0.3630 32367 26 N7 -0.5323 2.9062 7.3901 N.2 1 UNCH -0.6200 32368 27 C16 -1.3688 3.1871 6.3633 C.2 1 UNCH 0.1600 32369 28 C17 -2.6480 2.6733 6.2470 C.2 1 UNCH -0.1500 32370 29 C18 -3.0977 1.8092 7.2360 C.2 1 UNCH -0.1500 32371 30 C19 -2.2515 1.4845 8.2936 C.2 1 UNCH -0.1500 32372 31 H1 5.8849 3.1747 10.6442 H 1 UNCH 0.1500 32373 32 H2 6.5677 2.1184 12.7999 H 1 UNCH 0.1500 32374 33 H3 4.8893 0.7236 14.0203 H 1 UNCH 0.1500 32375 34 H4 2.6186 0.4419 13.0510 H 1 UNCH 0.1500 32376 35 H5 -0.9682 3.8555 5.6053 H 1 UNCH 0.1500 32377 36 H6 -3.2775 2.9341 5.4030 H 1 UNCH 0.1500 32378 37 H7 -4.0949 1.3804 7.1826 H 1 UNCH 0.1500 32379 38 H8 -2.5850 0.7979 9.0673 H 1 UNCH 0.1500 32380 39 H12 2.0555 2.6089 7.8162 H 1 UNCH 0.4000 32381@<TRIPOS>BOND 32382 1 1 3 1 32383 2 2 4 1 32384 3 3 4 2 32385 4 3 9 1 32386 5 4 5 1 32387 6 5 6 2 32388 7 5 7 1 32389 8 7 8 2 32390 9 7 11 1 32391 10 8 9 1 32392 11 8 12 1 32393 12 9 10 2 32394 13 11 14 1 32395 14 11 39 1 32396 15 12 13 3 32397 16 14 17 am 32398 17 14 24 am 32399 18 15 16 1 32400 19 15 17 2 32401 20 16 24 2 32402 21 17 18 1 32403 22 18 19 2 32404 23 18 23 1 32405 24 19 20 1 32406 25 20 21 2 32407 26 20 31 1 32408 27 21 22 1 32409 28 21 32 1 32410 29 22 23 2 32411 30 22 33 1 32412 31 23 34 1 32413 32 24 25 1 32414 33 25 26 2 32415 34 25 30 1 32416 35 26 27 1 32417 36 27 28 2 32418 37 27 35 1 32419 38 28 29 1 32420 39 28 36 1 32421 40 29 30 2 32422 41 29 37 1 32423 42 30 38 1 32424@<TRIPOS>SUBSTRUCTURE 32425 1 UNCH 1 32426@<TRIPOS>COMMENT 32427COMMENT 3-((3,5-BIS(2-PYRIDYL)-1,2,4-TRIAZOL-4-YL)AMINO)-5,6-DICHLO 32428@<TRIPOS>MOLECULE 32429KOCWUU 32430 20 21 1 0 0 32431SMALL 32432USER_CHARGES 32433@<TRIPOS>ATOM 32434 1 S1 4.1700 -1.2244 9.3138 S.3 1 KOCW -0.0800 32435 2 C1 5.1364 -0.3412 8.2198 C.2 1 KOCW -0.0360 32436 3 C2 6.1609 0.3364 8.8506 C.2 1 KOCW 0.0190 32437 4 C3 6.0821 0.1883 10.2730 C.2 1 KOCW -0.1500 32438 5 C4 5.0369 -0.6226 10.6587 C.2 1 KOCW -0.1100 32439 6 N1 4.8235 -0.4134 6.8500 N.3 1 KOCW 0.3792 32440 7 C5 4.9374 0.5837 5.8794 C.2 1 KOCW -0.2366 32441 8 C6 4.7652 -0.0045 4.6350 C.2 1 KOCW -0.1500 32442 9 C7 4.3836 -1.3427 4.8362 C.2 1 KOCW -0.1500 32443 10 C8 4.3673 -1.5516 6.1943 C.2 1 KOCW -0.3016 32444 11 C9 7.2347 1.0238 8.1937 C.1 1 KOCW 0.5381 32445 12 N2 8.1187 1.5419 7.6477 N.1 1 KOCW -0.5571 32446 13 O1 4.9228 2.5622 7.1939 O.2 1 KOCW -0.5700 32447 14 C10 5.1048 1.9998 6.1181 C.2 1 KOCW 0.5950 32448 15 H1 6.7733 0.6367 10.9780 H 1 KOCW 0.1500 32449 16 H2 4.7536 -0.9079 11.6632 H 1 KOCW 0.1500 32450 17 H3 5.3790 2.5966 5.2304 H 1 KOCW 0.0600 32451 18 H4 4.8259 0.5060 3.6810 H 1 KOCW 0.1500 32452 19 H5 4.1272 -2.0739 4.0796 H 1 KOCW 0.1500 32453 20 H6 4.1402 -2.4543 6.7461 H 1 KOCW 0.1500 32454@<TRIPOS>BOND 32455 1 1 2 1 32456 2 1 5 1 32457 3 2 3 2 32458 4 2 6 1 32459 5 3 4 1 32460 6 3 11 1 32461 7 4 5 2 32462 8 4 15 1 32463 9 5 16 1 32464 10 6 7 1 32465 11 6 10 1 32466 12 7 8 2 32467 13 7 14 1 32468 14 8 9 1 32469 15 8 18 1 32470 16 9 10 2 32471 17 9 19 1 32472 18 10 20 1 32473 19 11 12 3 32474 20 13 14 2 32475 21 14 17 1 32476@<TRIPOS>SUBSTRUCTURE 32477 1 KOCW 1 32478@<TRIPOS>COMMENT 32479COMMENT 2-(2-FORMYL-1-PYRROLYL)-3-THIOPHENECARBONITRILE 32480@<TRIPOS>MOLECULE 32481KODFUE 32482 31 31 1 0 0 32483SMALL 32484USER_CHARGES 32485@<TRIPOS>ATOM 32486 1 N1 4.4560 3.3287 0.9413 N.3 1 KOCW -0.6602 32487 2 C1 3.0797 3.7859 0.7107 C.3 1 KOCW 0.3001 32488 3 C2 3.0890 4.2574 -0.7480 C.3 1 KOCW 0.0000 32489 4 C3 4.5128 4.7650 -0.9405 C.3 1 KOCW 0.0000 32490 5 C4 5.3493 3.7647 -0.1387 C.3 1 KOCW 0.3001 32491 6 C5 2.6826 4.9283 1.6463 C.3 1 KOCW 0.0000 32492 7 C6 5.8009 2.5935 -1.0146 C.3 1 KOCW 0.0000 32493 8 C7 4.9557 2.5873 1.9993 C.2 1 KOCW 0.5690 32494 9 O1 6.1611 2.3292 2.0766 O.2 1 KOCW -0.5700 32495 10 C8 3.9769 2.0551 3.0522 C.3 1 KOCW 0.2510 32496 11 C9 4.1342 0.5311 3.1668 C.3 1 KOCW 0.0000 32497 12 C10 2.9783 -0.1359 3.9021 C.3 1 KOCW 0.0000 32498 13 I1 4.4781 3.0398 4.9166 I 1 KOCW -0.1900 32499 14 H1 2.3846 2.9490 0.8318 H 1 KOCW 0.0000 32500 15 H2 2.3356 5.0195 -0.9683 H 1 KOCW 0.0000 32501 16 H3 2.9083 3.4060 -1.4155 H 1 KOCW 0.0000 32502 17 H4 4.6098 5.7666 -0.5045 H 1 KOCW 0.0000 32503 18 H5 4.7986 4.8312 -1.9945 H 1 KOCW 0.0000 32504 19 H6 6.2312 4.2527 0.2921 H 1 KOCW 0.0000 32505 20 H7 2.6255 4.5963 2.6850 H 1 KOCW 0.0000 32506 21 H8 3.4022 5.7531 1.6091 H 1 KOCW 0.0000 32507 22 H9 1.6972 5.3226 1.3765 H 1 KOCW 0.0000 32508 23 H10 6.4080 1.8813 -0.4474 H 1 KOCW 0.0000 32509 24 H11 4.9478 2.0398 -1.4212 H 1 KOCW 0.0000 32510 25 H12 6.4074 2.9510 -1.8533 H 1 KOCW 0.0000 32511 26 H13 2.9429 2.2903 2.7976 H 1 KOCW 0.0000 32512 27 H14 5.0787 0.2642 3.6568 H 1 KOCW 0.0000 32513 28 H15 4.1803 0.0994 2.1583 H 1 KOCW 0.0000 32514 29 H16 3.1107 -1.2227 3.8996 H 1 KOCW 0.0000 32515 30 H17 2.9178 0.1889 4.9445 H 1 KOCW 0.0000 32516 31 H18 2.0236 0.0874 3.4152 H 1 KOCW 0.0000 32517@<TRIPOS>BOND 32518 1 1 2 1 32519 2 1 5 1 32520 3 1 8 am 32521 4 2 3 1 32522 5 2 6 1 32523 6 2 14 1 32524 7 3 4 1 32525 8 3 15 1 32526 9 3 16 1 32527 10 4 5 1 32528 11 4 17 1 32529 12 4 18 1 32530 13 5 7 1 32531 14 5 19 1 32532 15 6 20 1 32533 16 6 21 1 32534 17 6 22 1 32535 18 7 23 1 32536 19 7 24 1 32537 20 7 25 1 32538 21 8 9 2 32539 22 8 10 1 32540 23 10 11 1 32541 24 10 13 1 32542 25 10 26 1 32543 26 11 12 1 32544 27 11 27 1 32545 28 11 28 1 32546 29 12 29 1 32547 30 12 30 1 32548 31 12 31 1 32549@<TRIPOS>SUBSTRUCTURE 32550 1 KOCW 1 32551@<TRIPOS>COMMENT 32552COMMENT (2RS,5RS,2'SR)-TRANS-2,5-DIMETHYL-1-(1'-OXO-2'-IODOBUTYL)PY 32553@<TRIPOS>MOLECULE 32554KOFKIZ 32555 23 23 1 0 0 32556SMALL 32557USER_CHARGES 32558@<TRIPOS>ATOM 32559 1 C1 8.9814 4.6849 8.3094 C.3 1 KOFK 0.5400 32560 2 C2 10.0393 6.7639 7.6011 C.3 1 KOFK 0.5400 32561 3 C3 11.0539 5.2045 6.0074 C.3 1 KOFK 0.2700 32562 4 C4 10.9248 3.9512 6.8933 C.3 1 KOFK 0.2700 32563 5 N1 9.5692 3.7266 7.3766 N.3 1 KOFK -0.5330 32564 6 N2 9.8674 5.8049 8.7130 N.3 1 KOFK -0.3640 32565 7 N3 11.1930 6.4547 6.7570 N.3 1 KOFK -0.5330 32566 8 N4 8.6848 3.0600 6.5720 N.2 1 KOFK 1.0330 32567 9 O1 9.1112 2.6567 5.4888 O.3 1 KOFK -0.5200 32568 10 O2 7.5372 2.9355 7.0030 O.2 1 KOFK -0.5200 32569 11 N5 9.4671 6.4075 9.8142 N.2 1 KOFK -0.0142 32570 12 O3 9.6775 5.6963 10.8023 O.2 1 KOFK -0.1618 32571 13 N6 12.4202 6.7083 7.3290 N.2 1 KOFK 1.0330 32572 14 O4 13.3466 5.9572 7.0160 O.3 1 KOFK -0.5200 32573 15 O5 12.4898 7.6919 8.0674 O.2 1 KOFK -0.5200 32574 16 H1 8.0453 5.1149 7.9213 H 1 KOFK 0.0000 32575 17 H2 8.6975 4.0985 9.1952 H 1 KOFK 0.0000 32576 18 H3 10.1285 7.7971 7.9718 H 1 KOFK 0.0000 32577 19 H4 9.1348 6.8121 6.9764 H 1 KOFK 0.0000 32578 20 H5 10.1858 5.2858 5.3394 H 1 KOFK 0.0000 32579 21 H6 11.8983 5.0725 5.3173 H 1 KOFK 0.0000 32580 22 H7 11.6147 3.9981 7.7462 H 1 KOFK 0.0000 32581 23 H8 11.2900 3.0826 6.3286 H 1 KOFK 0.0000 32582@<TRIPOS>BOND 32583 1 1 17 1 32584 2 1 16 1 32585 3 1 6 1 32586 4 1 5 1 32587 5 2 19 1 32588 6 2 18 1 32589 7 2 7 1 32590 8 2 6 1 32591 9 3 21 1 32592 10 3 20 1 32593 11 3 7 1 32594 12 3 4 1 32595 13 4 23 1 32596 14 4 22 1 32597 15 4 5 1 32598 16 5 8 1 32599 17 6 11 1 32600 18 7 13 1 32601 19 8 10 2 32602 20 8 9 1 32603 21 11 12 2 32604 22 13 15 2 32605 23 13 14 1 32606@<TRIPOS>SUBSTRUCTURE 32607 1 KOFK 1 32608@<TRIPOS>COMMENT 32609COMMENT 1,5-DINITRO-3-NITROSO-1,3,5-TRIAZACYCLOHEPTANE 32610@<TRIPOS>MOLECULE 32611KOFMEX 32612 29 30 1 0 0 32613SMALL 32614USER_CHARGES 32615@<TRIPOS>ATOM 32616 1 O1 10.5546 10.4458 2.7104 O.3 1 UNCH -0.2800 32617 2 C1 11.6393 11.1078 3.1970 C.2 1 UNCH 0.5421 32618 3 N1 11.4909 12.4115 3.2828 N.2 1 UNCH -0.5653 32619 4 C2 10.2147 12.6218 2.8183 C.2 1 UNCH 0.0772 32620 5 C3 9.6290 11.4257 2.4639 C.2 1 UNCH 0.0870 32621 6 N2 12.7583 10.4252 3.5499 N.3 1 UNCH -0.4940 32622 7 C4 12.8897 9.0782 3.4529 C.2 1 UNCH 0.7800 32623 8 O2 12.0728 8.2634 3.0518 O.2 1 UNCH -0.5700 32624 9 O3 14.1354 8.7434 3.8921 O.3 1 UNCH -0.4300 32625 10 C5 14.4209 7.3392 3.8477 C.3 1 UNCH 0.2800 32626 11 C6 15.8311 7.1272 4.3632 C.3 1 UNCH 0.0000 32627 12 C7 8.3426 11.0054 1.9266 C.2 1 UNCH 0.0530 32628 13 C8 7.3421 11.9488 1.6475 C.2 1 UNCH -0.1500 32629 14 C9 8.0687 9.6521 1.6741 C.2 1 UNCH -0.1500 32630 15 C10 6.1049 11.5503 1.1314 C.2 1 UNCH -0.1500 32631 16 C11 6.8324 9.2534 1.1583 C.2 1 UNCH -0.1500 32632 17 C12 5.8510 10.2030 0.8872 C.2 1 UNCH -0.1500 32633 18 H1 9.7919 13.6149 2.7653 H 1 UNCH 0.1500 32634 19 H2 13.5312 10.9621 3.9038 H 1 UNCH 0.3700 32635 20 H3 13.7105 6.7969 4.4817 H 1 UNCH 0.0000 32636 21 H4 14.3469 6.9790 2.8155 H 1 UNCH 0.0000 32637 22 H5 16.0965 6.0664 4.3487 H 1 UNCH 0.0000 32638 23 H6 16.5521 7.6807 3.7525 H 1 UNCH 0.0000 32639 24 H7 15.9275 7.5020 5.3876 H 1 UNCH 0.0000 32640 25 H8 7.5090 13.0079 1.8270 H 1 UNCH 0.1500 32641 26 H9 8.8200 8.8900 1.8778 H 1 UNCH 0.1500 32642 27 H10 5.3399 12.2933 0.9204 H 1 UNCH 0.1500 32643 28 H11 6.6402 8.2002 0.9698 H 1 UNCH 0.1500 32644 29 H12 4.8897 9.8927 0.4861 H 1 UNCH 0.1500 32645@<TRIPOS>BOND 32646 1 1 2 1 32647 2 1 5 1 32648 3 2 3 2 32649 4 2 6 am 32650 5 3 4 1 32651 6 4 5 2 32652 7 4 18 1 32653 8 5 12 1 32654 9 6 7 am 32655 10 6 19 1 32656 11 7 8 2 32657 12 7 9 1 32658 13 9 10 1 32659 14 10 11 1 32660 15 10 20 1 32661 16 10 21 1 32662 17 11 22 1 32663 18 11 23 1 32664 19 11 24 1 32665 20 12 13 2 32666 21 12 14 1 32667 22 13 15 1 32668 23 13 25 1 32669 24 14 16 2 32670 25 14 26 1 32671 26 15 17 2 32672 27 15 27 1 32673 28 16 17 1 32674 29 16 28 1 32675 30 17 29 1 32676@<TRIPOS>SUBSTRUCTURE 32677 1 UNCH 1 32678@<TRIPOS>COMMENT 32679COMMENT ETHYL 5-PHENYL-2-OXAZOLECARBAMATE (TESTED FOR ALDOSE REDUCT 32680@<TRIPOS>MOLECULE 32681KOFNIC 32682 32 34 1 0 0 32683SMALL 32684USER_CHARGES 32685@<TRIPOS>ATOM 32686 1 S1 4.5466 3.0665 1.8769 S.1 1 KOFN 1.0958 32687 2 C1 5.9922 1.9979 2.1558 C.3 1 KOFN 0.1052 32688 3 C2 6.4264 2.4954 3.5503 C.3 1 KOFN 0.3611 32689 4 H1 6.9937 3.4328 3.4583 H 1 KOFN 0.0000 32690 5 C3 3.9324 2.9972 3.5620 C.3 1 KOFN 0.3240 32691 6 H2 3.2210 2.1859 3.7398 H 1 KOFN 0.0000 32692 7 C4 3.7164 4.2835 4.3584 C.3 1 KOFN 0.0530 32693 8 H3 2.9314 4.2351 5.1178 H 1 KOFN 0.0000 32694 9 H4 3.6188 5.2035 3.7782 H 1 KOFN 0.0000 32695 10 C5 5.1231 4.0328 4.9173 C.2 1 KOFN 0.5770 32696 11 C6 7.3553 1.5269 4.2695 C.2 1 KOFN 0.6590 32697 12 C7 5.5599 0.5209 2.1706 C.3 1 KOFN 0.0000 32698 13 H5 4.8623 0.3104 2.9886 H 1 KOFN 0.0000 32699 14 H6 6.4214 -0.1448 2.2889 H 1 KOFN 0.0000 32700 15 H7 5.0486 0.2353 1.2457 H 1 KOFN 0.0000 32701 16 C8 7.0781 2.2952 1.1099 C.3 1 KOFN 0.2556 32702 17 H8 7.9947 1.7368 1.3356 H 1 KOFN 0.0000 32703 18 H9 7.3581 3.3557 1.1092 H 1 KOFN 0.0000 32704 19 C9 6.1136 1.9455 -2.3130 C.2 1 KOFN 0.0772 32705 20 H10 5.7495 2.1762 -3.3036 H 1 KOFN 0.1500 32706 21 C10 6.2417 2.7776 -1.2274 C.2 1 KOFN -0.3016 32707 22 H11 6.0257 3.8255 -1.0773 H 1 KOFN 0.1500 32708 23 N1 5.2065 2.8082 4.3068 N.3 1 KOFN -0.5851 32709 24 N2 6.7225 1.9606 -0.2518 N.3 1 KOFN 0.3140 32710 25 N3 6.9231 0.7144 -0.7094 N.2 1 KOFN -0.4180 32711 26 N4 6.5358 0.6906 -1.9775 N.2 1 KOFN -0.2272 32712 27 O1 3.6151 2.4095 0.9850 O.2 1 KOFN -0.6500 32713 28 O2 5.0354 4.4001 1.5782 O.2 1 KOFN -0.6500 32714 29 O3 5.9564 4.6621 5.5221 O.2 1 KOFN -0.5700 32715 30 O4 8.4528 1.1859 3.8563 O.2 1 KOFN -0.5700 32716 31 O5 6.8595 1.0027 5.4038 O.3 1 KOFN -0.6500 32717 32 H12 7.5729 0.4310 5.7596 H 1 KOFN 0.5000 32718@<TRIPOS>BOND 32719 1 1 28 2 32720 2 1 27 2 32721 3 1 5 1 32722 4 1 2 1 32723 5 2 16 1 32724 6 2 12 1 32725 7 2 3 1 32726 8 3 23 1 32727 9 3 11 1 32728 10 3 4 1 32729 11 5 23 1 32730 12 5 7 1 32731 13 5 6 1 32732 14 7 10 1 32733 15 7 9 1 32734 16 7 8 1 32735 17 10 29 2 32736 18 10 23 am 32737 19 11 31 1 32738 20 11 30 2 32739 21 12 15 1 32740 22 12 14 1 32741 23 12 13 1 32742 24 16 24 1 32743 25 16 18 1 32744 26 16 17 1 32745 27 19 26 1 32746 28 19 21 2 32747 29 19 20 1 32748 30 21 24 1 32749 31 21 22 1 32750 32 24 25 1 32751 33 25 26 2 32752 34 31 32 1 32753@<TRIPOS>SUBSTRUCTURE 32754 1 KOFN 1 32755@<TRIPOS>COMMENT 32756COMMENT TAZOBACTAM (EFFECTIVE INHIBITOR OF BACTERIAL BETA-LACTAMASE 32757@<TRIPOS>MOLECULE 32758KOHVEI 32759 24 24 1 0 0 32760SMALL 32761USER_CHARGES 32762@<TRIPOS>ATOM 32763 1 S1 3.1711 1.0293 1.4702 S.1 1 UNCH 1.4927 32764 2 O1 2.4292 -0.3031 0.8806 O.3 1 UNCH -0.2267 32765 3 O2 4.4895 1.1471 0.8724 O.2 1 UNCH -0.6500 32766 4 O3 3.0215 1.0273 2.9142 O.2 1 UNCH -0.6500 32767 5 C1 2.3786 -0.8243 -3.0777 C.3 1 UNCH 0.2000 32768 6 C2 2.3969 -0.6320 -1.6282 C.1 1 UNCH -0.2000 32769 7 C3 2.4168 -0.4734 -0.4384 C.1 1 UNCH 0.0430 32770 8 C4 -0.2497 5.6204 -0.5641 C.3 1 UNCH 0.1435 32771 9 C5 2.1792 2.3833 0.8677 C.2 1 UNCH -0.0090 32772 10 C6 0.8992 2.5713 1.3961 C.2 1 UNCH -0.1500 32773 11 C7 0.1146 3.6277 0.9317 C.2 1 UNCH -0.1500 32774 12 C8 0.6088 4.5037 -0.0450 C.2 1 UNCH -0.1435 32775 13 C9 1.8929 4.2974 -0.5689 C.2 1 UNCH -0.1500 32776 14 C10 2.6845 3.2436 -0.1096 C.2 1 UNCH -0.1500 32777 15 H1 2.3344 0.1378 -3.5969 H 1 UNCH 0.0000 32778 16 H2 3.2783 -1.3495 -3.4121 H 1 UNCH 0.0000 32779 17 H3 1.5084 -1.4142 -3.3812 H 1 UNCH 0.0000 32780 18 H4 0.5105 1.9076 2.1655 H 1 UNCH 0.1500 32781 19 H5 -0.8844 3.7691 1.3400 H 1 UNCH 0.1500 32782 20 H6 2.2852 4.9621 -1.3362 H 1 UNCH 0.1500 32783 21 H7 3.6824 3.1031 -0.5193 H 1 UNCH 0.1500 32784 22 H8 0.3641 6.4707 -0.8795 H 1 UNCH 0.0000 32785 23 H9 -0.8389 5.2726 -1.4181 H 1 UNCH 0.0000 32786 24 H10 -0.9312 5.9827 0.2128 H 1 UNCH 0.0000 32787@<TRIPOS>BOND 32788 1 1 2 1 32789 2 1 3 2 32790 3 1 4 2 32791 4 1 9 1 32792 5 2 7 1 32793 6 5 6 1 32794 7 5 15 1 32795 8 5 16 1 32796 9 5 17 1 32797 10 6 7 3 32798 11 8 12 1 32799 12 8 22 1 32800 13 8 23 1 32801 14 8 24 1 32802 15 9 10 2 32803 16 9 14 1 32804 17 10 11 1 32805 18 10 18 1 32806 19 11 12 2 32807 20 11 19 1 32808 21 12 13 1 32809 22 13 14 2 32810 23 13 20 1 32811 24 14 21 1 32812@<TRIPOS>SUBSTRUCTURE 32813 1 UNCH 1 32814@<TRIPOS>COMMENT 32815COMMENT PROPYNYL TOSYLATE 32816@<TRIPOS>MOLECULE 32817KOHVIM 32818 17 17 1 0 0 32819SMALL 32820USER_CHARGES 32821@<TRIPOS>ATOM 32822 1 O1 0.2522 1.1530 5.3636 O.3 1 UNCH -0.1930 32823 2 O2 -0.1259 3.4314 5.4238 O.2 1 UNCH -0.5700 32824 3 C1 1.6539 1.2617 7.4689 C.1 1 UNCH -0.1770 32825 4 C2 0.9880 1.2185 6.4710 C.1 1 UNCH 0.0430 32826 5 C3 -0.2652 2.3274 4.9170 C.2 1 UNCH 0.6338 32827 6 C4 -1.0608 2.1002 3.6772 C.2 1 UNCH 0.0862 32828 7 C5 -1.6717 3.2094 3.0743 C.2 1 UNCH -0.1500 32829 8 C6 -2.4285 3.0535 1.9112 C.2 1 UNCH -0.1500 32830 9 C7 -2.5801 1.7899 1.3429 C.2 1 UNCH -0.1500 32831 10 C8 -1.9766 0.6809 1.9347 C.2 1 UNCH -0.1500 32832 11 C9 -1.2183 0.8322 3.0988 C.2 1 UNCH -0.1500 32833 12 H1 2.2428 1.3117 8.3545 H 1 UNCH 0.1770 32834 13 H2 -1.5605 4.2015 3.5089 H 1 UNCH 0.1500 32835 14 H3 -2.8990 3.9186 1.4500 H 1 UNCH 0.1500 32836 15 H4 -3.1696 1.6693 0.4371 H 1 UNCH 0.1500 32837 16 H5 -2.0968 -0.3038 1.4889 H 1 UNCH 0.1500 32838 17 H6 -0.7595 -0.0501 3.5381 H 1 UNCH 0.1500 32839@<TRIPOS>BOND 32840 1 1 4 1 32841 2 1 5 1 32842 3 2 5 2 32843 4 3 4 3 32844 5 3 12 1 32845 6 5 6 1 32846 7 6 7 2 32847 8 6 11 1 32848 9 7 8 1 32849 10 7 13 1 32850 11 8 9 2 32851 12 8 14 1 32852 13 9 10 1 32853 14 9 15 1 32854 15 10 11 2 32855 16 10 16 1 32856 17 11 17 1 32857@<TRIPOS>SUBSTRUCTURE 32858 1 UNCH 1 32859@<TRIPOS>COMMENT 32860COMMENT ETHYNYL BENZOATE 32861@<TRIPOS>MOLECULE 32862KOJGOF 32863 30 31 1 0 0 32864SMALL 32865USER_CHARGES 32866@<TRIPOS>ATOM 32867 1 S1 6.5611 3.7877 0.0000 S.2 1 KOJG -0.3800 32868 2 N1 3.9537 3.3363 0.7577 N.3 1 KOJG 0.5606 32869 3 N2 2.7343 3.3105 0.1375 N.2 1 KOJG -0.7068 32870 4 C1 5.0831 2.9346 0.0000 C.2 1 KOJG 0.3980 32871 5 C2 1.8820 3.8649 1.0004 C.2 1 KOJG 0.1078 32872 6 C3 2.5305 4.2906 2.1712 C.2 1 KOJG -0.1500 32873 7 C4 3.8570 3.9506 2.0059 C.2 1 KOJG -0.3316 32874 8 C5 0.4435 3.9727 0.6595 C.3 1 KOJG 0.1810 32875 9 C6 4.9795 4.1085 2.9650 C.3 1 KOJG 0.1800 32876 10 H1 2.0890 4.7674 3.0359 H 1 KOJG 0.1500 32877 11 H2 -0.1220 4.4352 1.4748 H 1 KOJG 0.0000 32878 12 H3 0.3064 4.5849 -0.2376 H 1 KOJG 0.0000 32879 13 H4 0.0176 2.9817 0.4720 H 1 KOJG 0.0000 32880 14 H5 4.5955 4.2415 3.9826 H 1 KOJG 0.0000 32881 15 H6 5.5775 4.9922 2.7243 H 1 KOJG 0.0000 32882 16 H7 5.6235 3.2239 2.9794 H 1 KOJG 0.0000 32883 17 N1C 4.8662 1.7556 -0.7577 N.3 1 KOJG 0.5606 32884 18 N2C 4.2339 0.7126 -0.1376 N.2 1 KOJG -0.7068 32885 19 C4C 5.3497 1.3647 -2.0060 C.2 1 KOJG -0.3316 32886 20 C2C 4.2877 -0.3027 -1.0004 C.2 1 KOJG 0.1078 32887 21 C3C 4.9807 0.0460 -2.1713 C.2 1 KOJG -0.1500 32888 22 C6C 6.0479 2.2578 -2.9650 C.3 1 KOJG 0.1800 32889 23 C5C 3.6616 -1.6023 -0.6596 C.3 1 KOJG 0.1810 32890 24 H1C 5.1728 -0.5748 -3.0359 H 1 KOJG 0.1500 32891 25 H5C 5.9710 1.8587 -3.9826 H 1 KOJG 0.0000 32892 26 H6C 7.1122 2.3336 -2.7243 H 1 KOJG 0.0000 32893 27 H7C 5.6040 3.2578 -2.9794 H 1 KOJG 0.0000 32894 28 H2C 3.7793 -2.3233 -1.4749 H 1 KOJG 0.0000 32895 29 H3C 4.1232 -2.0272 0.2375 H 1 KOJG 0.0000 32896 30 H4C 2.5905 -1.4754 -0.4721 H 1 KOJG 0.0000 32897@<TRIPOS>BOND 32898 1 1 4 2 32899 2 2 7 1 32900 3 2 4 1 32901 4 2 3 1 32902 5 3 5 2 32903 6 4 17 1 32904 7 5 8 1 32905 8 5 6 1 32906 9 6 10 1 32907 10 6 7 2 32908 11 7 9 1 32909 12 8 13 1 32910 13 8 12 1 32911 14 8 11 1 32912 15 9 16 1 32913 16 9 15 1 32914 17 9 14 1 32915 18 17 19 1 32916 19 17 18 1 32917 20 18 20 2 32918 21 19 22 1 32919 22 19 21 2 32920 23 20 23 1 32921 24 20 21 1 32922 25 21 24 1 32923 26 22 27 1 32924 27 22 26 1 32925 28 22 25 1 32926 29 23 30 1 32927 30 23 29 1 32928 31 23 28 1 32929@<TRIPOS>SUBSTRUCTURE 32930 1 KOJG 1 32931@<TRIPOS>COMMENT 32932COMMENT N,N'-THIOCARBONYL-BIS(3,5-DIMETHYLPYRAZOLE) 32933@<TRIPOS>MOLECULE 32934KOJKID 32935 26 26 1 0 0 32936SMALL 32937USER_CHARGES 32938@<TRIPOS>ATOM 32939 1 N1 4.7253 0.6835 -0.0145 N.3 1 UNCH -0.8100 32940 2 C1 4.2347 -0.5927 0.5337 C.3 1 UNCH 0.4700 32941 3 C2 4.5299 -0.8045 1.9599 C.1 1 UNCH -0.2000 32942 4 C3 4.9407 -0.8697 3.0886 C.1 1 UNCH -0.2000 32943 5 C4 6.1912 0.8018 -0.0978 C.3 1 UNCH 0.4700 32944 6 C5 4.0925 1.8476 0.5957 C.3 1 UNCH 0.2700 32945 7 H1 4.6578 -1.4179 -0.0525 H 1 UNCH 0.0000 32946 8 H2 3.1506 -0.6526 0.3767 H 1 UNCH 0.0000 32947 9 H3 6.4421 1.6934 -0.6857 H 1 UNCH 0.0000 32948 10 H4 6.5844 -0.0447 -0.6743 H 1 UNCH 0.0000 32949 11 H5 4.3832 2.7625 0.0671 H 1 UNCH 0.0000 32950 12 H6 3.0020 1.7780 0.5130 H 1 UNCH 0.0000 32951 13 H7 4.3443 1.9737 1.6540 H 1 UNCH 0.0000 32952 14 C4B 5.6280 -0.8020 4.3882 C.3 1 UNCH 0.4700 32953 15 C3B 6.8786 0.8695 1.2018 C.1 1 UNCH -0.2000 32954 16 N1B 7.0939 -0.6837 4.3049 N.3 1 UNCH -0.8100 32955 17 H3B 5.3772 -1.6936 4.9761 H 1 UNCH 0.0000 32956 18 H4B 5.2349 0.0445 4.9647 H 1 UNCH 0.0000 32957 19 C2B 7.2893 0.8043 2.3305 C.1 1 UNCH -0.2000 32958 20 C1B 7.5845 0.5925 3.7567 C.3 1 UNCH 0.4700 32959 21 C5B 7.7267 -1.8478 3.6947 C.3 1 UNCH 0.2700 32960 22 H1B 7.1615 1.4177 4.3429 H 1 UNCH 0.0000 32961 23 H2B 8.6686 0.6524 3.9137 H 1 UNCH 0.0000 32962 24 H5B 7.4360 -2.7627 4.2233 H 1 UNCH 0.0000 32963 25 H6B 8.8173 -1.7782 3.7775 H 1 UNCH 0.0000 32964 26 H7B 7.4750 -1.9739 2.6364 H 1 UNCH 0.0000 32965@<TRIPOS>BOND 32966 1 1 2 1 32967 2 1 5 1 32968 3 1 6 1 32969 4 2 3 1 32970 5 2 7 1 32971 6 2 8 1 32972 7 3 4 3 32973 8 4 14 1 32974 9 5 9 1 32975 10 5 10 1 32976 11 5 15 1 32977 12 6 11 1 32978 13 6 12 1 32979 14 6 13 1 32980 15 14 16 1 32981 16 14 17 1 32982 17 14 18 1 32983 18 15 19 3 32984 19 16 20 1 32985 20 16 21 1 32986 21 19 20 1 32987 22 20 22 1 32988 23 20 23 1 32989 24 21 24 1 32990 25 21 25 1 32991 26 21 26 1 32992@<TRIPOS>SUBSTRUCTURE 32993 1 UNCH 1 32994@<TRIPOS>COMMENT 32995COMMENT N,N'-DIMETHYL-1,6-DIAZACYCLODECA-3,8-DIYNE 32996@<TRIPOS>MOLECULE 32997KOJZOY 32998 21 21 1 0 0 32999SMALL 33000USER_CHARGES 33001@<TRIPOS>ATOM 33002 1 N1 9.7802 0.5608 1.5980 N.3 1 KOJZ -0.4691 33003 2 C1 8.6607 1.5009 1.5484 C.3 1 KOJZ 0.3001 33004 3 C2 11.0623 1.1064 1.6393 C.2 1 KOJZ 0.6900 33005 4 O1 11.2606 2.3223 1.6622 O.2 1 KOJZ -0.5700 33006 5 N2 12.1108 0.2024 1.6402 N.3 1 KOJZ -0.4201 33007 6 C3 13.4603 0.7384 1.6410 C.3 1 KOJZ 0.3001 33008 7 C4 11.9567 -1.1553 1.4273 C.2 1 KOJZ 0.6156 33009 8 O2 12.9121 -1.8968 1.1875 O.2 1 KOJZ -0.5700 33010 9 C5 10.5613 -1.6810 1.5057 C.2 1 KOJZ 0.3084 33011 10 N3 10.4454 -3.0157 1.4544 N.2 1 KOJZ -0.1322 33012 11 O3 9.7643 -3.5151 2.3596 O.2 1 KOJZ -0.1618 33013 12 C6 9.5210 -0.8098 1.5768 C.2 1 KOJZ 0.2090 33014 13 N4 8.1878 -1.2409 1.6135 N.3 1 KOJZ -0.9000 33015 14 H1 8.9883 2.5323 1.3919 H 1 KOJZ 0.0000 33016 15 H2 8.1185 1.4579 2.4985 H 1 KOJZ 0.0000 33017 16 H3 14.1766 0.0031 2.0194 H 1 KOJZ 0.0000 33018 17 H4 13.5211 1.6368 2.2627 H 1 KOJZ 0.0000 33019 18 H5 8.1117 -2.2452 1.7925 H 1 KOJZ 0.4000 33020 19 H6 7.6423 -0.7289 2.3012 H 1 KOJZ 0.4000 33021 20 H2G 7.9932 1.2381 0.7211 H 1 KOJZ 0.0000 33022 21 H4G 13.7281 1.0002 0.6124 H 1 KOJZ 0.0000 33023@<TRIPOS>BOND 33024 1 1 12 1 33025 2 1 3 am 33026 3 1 2 1 33027 4 2 20 1 33028 5 2 15 1 33029 6 2 14 1 33030 7 3 5 am 33031 8 3 4 2 33032 9 5 7 am 33033 10 5 6 1 33034 11 6 21 1 33035 12 6 17 1 33036 13 6 16 1 33037 14 7 9 1 33038 15 7 8 2 33039 16 9 12 2 33040 17 9 10 1 33041 18 10 11 2 33042 19 12 13 1 33043 20 13 19 1 33044 21 13 18 1 33045@<TRIPOS>SUBSTRUCTURE 33046 1 KOJZ 1 33047@<TRIPOS>COMMENT 33048COMMENT 6-AMINO-1,3-DIMETHYL-5-NITROSOURACIL MONOHYDRATE 33049@<TRIPOS>MOLECULE 33050KOKMIG 33051 30 30 1 0 0 33052SMALL 33053USER_CHARGES 33054@<TRIPOS>ATOM 33055 1 P1 -1.0486 0.0431 8.5819 P 1 UNCH 1.2472 33056 2 O1 -0.1633 -1.1480 8.3614 O.2 1 UNCH -0.7000 33057 3 O2 -0.2266 1.3942 8.9218 O.3 1 UNCH -0.5512 33058 4 N1 -2.3227 0.0088 9.5960 N.3 1 UNCH -0.7260 33059 5 N2 -4.5858 0.7503 9.8199 N.2 1 UNCH -0.5560 33060 6 N3 -4.5941 0.0404 12.2104 N.1 1 UNCH -0.5571 33061 7 N4 -3.3665 0.9160 7.8173 N.3 1 UNCH -0.7882 33062 8 C1 -2.3992 -0.7732 6.2843 C.3 1 UNCH 0.0000 33063 9 C2 -1.5299 1.5933 6.2764 C.3 1 UNCH 0.0000 33064 10 C3 -2.1253 0.4757 7.1287 C.3 1 UNCH 0.3691 33065 11 C4 -4.5382 1.2800 7.0362 C.3 1 UNCH 0.3691 33066 12 C5 -3.4922 0.5616 9.1534 C.2 1 UNCH 0.5500 33067 13 C6 -4.6150 0.3763 11.1012 C.1 1 UNCH 0.6631 33068 14 C7 1.1392 1.4474 8.5425 C.3 1 UNCH 0.2800 33069 15 C8 1.6283 2.8727 8.6924 C.3 1 UNCH 0.0000 33070 16 H1 -2.2108 -0.1899 10.5775 H 1 UNCH 0.4000 33071 17 H2 -1.4684 -1.1623 5.8582 H 1 UNCH 0.0000 33072 18 H3 -3.0875 -0.5637 5.4589 H 1 UNCH 0.0000 33073 19 H4 -2.8399 -1.5703 6.8932 H 1 UNCH 0.0000 33074 20 H5 -1.4269 2.5195 6.8515 H 1 UNCH 0.0000 33075 21 H6 -2.1478 1.8177 5.4012 H 1 UNCH 0.0000 33076 22 H7 -0.5361 1.3125 5.9136 H 1 UNCH 0.0000 33077 23 H8 -5.1147 2.0600 7.5448 H 1 UNCH 0.0000 33078 24 H9 -5.1843 0.4080 6.8910 H 1 UNCH 0.0000 33079 25 H10 -4.2722 1.6722 6.0510 H 1 UNCH 0.0000 33080 26 H11 1.2543 1.1175 7.5056 H 1 UNCH 0.0000 33081 27 H12 1.7143 0.7804 9.1922 H 1 UNCH 0.0000 33082 28 H13 1.0434 3.5489 8.0601 H 1 UNCH 0.0000 33083 29 H14 1.5054 3.2165 9.7248 H 1 UNCH 0.0000 33084 30 H15 2.6831 2.9548 8.4160 H 1 UNCH 0.0000 33085@<TRIPOS>BOND 33086 1 1 2 2 33087 2 1 3 1 33088 3 1 4 1 33089 4 1 10 1 33090 5 3 14 1 33091 6 4 12 am 33092 7 4 16 1 33093 8 5 12 2 33094 9 5 13 1 33095 10 6 13 3 33096 11 7 10 1 33097 12 7 11 1 33098 13 7 12 am 33099 14 8 10 1 33100 15 8 17 1 33101 16 8 18 1 33102 17 8 19 1 33103 18 9 10 1 33104 19 9 20 1 33105 20 9 21 1 33106 21 9 22 1 33107 22 11 23 1 33108 23 11 24 1 33109 24 11 25 1 33110 25 14 15 1 33111 26 14 26 1 33112 27 14 27 1 33113 28 15 28 1 33114 29 15 29 1 33115 30 15 30 1 33116@<TRIPOS>SUBSTRUCTURE 33117 1 UNCH 1 33118@<TRIPOS>COMMENT 33119COMMENT 5-CYANIMINO-2-ETHOXY-2-OXO-3,3,4-TRIMETHYL-1,4,2-DIAZAPHOSP 33120@<TRIPOS>MOLECULE 33121KOLCUJ 33122 29 29 1 0 0 33123SMALL 33124USER_CHARGES 33125@<TRIPOS>ATOM 33126 1 S1 3.3528 9.9787 3.3236 S.3 1 KOKS -0.1600 33127 2 S2 5.0599 7.1510 3.3316 S.3 1 KOKS -0.2020 33128 3 S3 2.6649 5.5285 3.5642 S.3 1 KOKS -0.2020 33129 4 CL1 4.2457 11.9124 5.4350 CL 1 KOKS -0.2900 33130 5 CL2 1.4700 12.0062 4.4937 CL 1 KOKS -0.2900 33131 6 CL3 3.6367 12.8594 2.7607 CL 1 KOKS -0.2900 33132 7 CL4 6.0245 5.1165 5.2887 CL 1 KOKS -0.2900 33133 8 CL5 5.9449 7.9240 6.0967 CL 1 KOKS -0.2900 33134 9 CL6 7.8702 7.0207 4.1440 CL 1 KOKS -0.2900 33135 10 CL7 0.6471 4.7997 1.5702 CL 1 KOKS -0.2900 33136 11 CL8 0.2971 7.2886 2.9877 CL 1 KOKS -0.2900 33137 12 CL9 2.3853 7.0214 0.9575 CL 1 KOKS -0.2900 33138 13 N1 2.8361 9.1886 4.6979 N.2 1 KOKS -0.5200 33139 14 N2 3.5291 6.9169 4.0286 N.3 1 KOKS -0.1060 33140 15 C1 2.9153 7.8953 4.8503 C.2 1 KOKS 0.4138 33141 16 C2 3.1657 11.6721 4.0280 C.3 1 KOKS 1.1000 33142 17 C3 6.1787 6.8073 4.7290 C.3 1 KOKS 1.1000 33143 18 C4 1.5290 6.2034 2.2903 C.3 1 KOKS 1.1000 33144 19 C5 2.2083 7.4230 6.1206 C.2 1 KOKS 0.0862 33145 20 C6 1.0863 8.1309 6.5804 C.2 1 KOKS -0.1500 33146 21 C7 0.4179 7.7279 7.7381 C.2 1 KOKS -0.1500 33147 22 C8 0.8665 6.6186 8.4504 C.2 1 KOKS -0.1500 33148 23 C9 1.9840 5.9135 8.0081 C.2 1 KOKS -0.1500 33149 24 C10 2.6545 6.3142 6.8492 C.2 1 KOKS -0.1500 33150 25 H1 0.7170 8.9988 6.0377 H 1 KOKS 0.1500 33151 26 H2 -0.4513 8.2826 8.0832 H 1 KOKS 0.1500 33152 27 H3 0.3478 6.3063 9.3536 H 1 KOKS 0.1500 33153 28 H4 2.3375 5.0517 8.5696 H 1 KOKS 0.1500 33154 29 H5 3.5258 5.7483 6.5432 H 1 KOKS 0.1500 33155@<TRIPOS>BOND 33156 1 1 13 1 33157 2 1 16 1 33158 3 2 14 1 33159 4 2 17 1 33160 5 3 14 1 33161 6 3 18 1 33162 7 4 16 1 33163 8 5 16 1 33164 9 6 16 1 33165 10 7 17 1 33166 11 8 17 1 33167 12 9 17 1 33168 13 10 18 1 33169 14 11 18 1 33170 15 12 18 1 33171 16 13 15 2 33172 17 14 15 am 33173 18 15 19 1 33174 19 19 20 2 33175 20 19 24 1 33176 21 20 21 1 33177 22 20 25 1 33178 23 21 22 2 33179 24 21 26 1 33180 25 22 23 1 33181 26 22 27 1 33182 27 23 24 2 33183 28 23 28 1 33184 29 24 29 1 33185@<TRIPOS>SUBSTRUCTURE 33186 1 KOKS 1 33187@<TRIPOS>COMMENT 33188COMMENT N,N-BIS(TRICHLOROMETHYLTHIO)-(ALPHA-((TRICHLOROMETHYL)THIOI 33189@<TRIPOS>MOLECULE 33190MAPMIP03 33191 28 27 1 0 0 33192SMALL 33193USER_CHARGES 33194@<TRIPOS>ATOM 33195 1 N6 5.2307 7.4359 -4.7976 N.3 1 MAPM -0.8382 33196 2 N7 1.3597 5.2833 1.0712 N.2 1 MAPM -0.0922 33197 3 C1 4.3376 7.4913 -3.7373 C.2 1 MAPM -0.0500 33198 4 C2 4.0033 6.5304 -2.8644 C.2 1 MAPM -0.1500 33199 5 C3 3.0561 6.7397 -1.7908 C.2 1 MAPM -0.1500 33200 6 C4 2.7382 5.7768 -0.9142 C.2 1 MAPM -0.1356 33201 7 C5 1.7630 6.0946 0.1500 C.2 1 MAPM 0.3256 33202 8 C8 5.3249 8.5473 -5.7506 C.3 1 MAPM 0.3691 33203 9 C9 5.8215 6.1828 -5.2718 C.3 1 MAPM 0.3691 33204 10 C10 0.3683 5.7321 2.0897 C.3 1 MAPM 0.3461 33205 11 C11 1.8361 3.8777 1.1908 C.3 1 MAPM 0.3461 33206 12 H1 3.8860 8.4790 -3.6449 H 1 MAPM 0.1500 33207 13 H2 4.4618 5.5498 -2.9541 H 1 MAPM 0.1500 33208 14 H3 2.6133 7.7333 -1.7301 H 1 MAPM 0.1500 33209 15 H4 3.1846 4.7906 -0.9790 H 1 MAPM 0.1500 33210 16 H5 1.3484 7.1181 0.1504 H 1 MAPM 0.0600 33211 17 H81 6.3193 8.5901 -6.2076 H 1 MAPM 0.0000 33212 18 H82 5.1574 9.5104 -5.2557 H 1 MAPM 0.0000 33213 19 H83 4.5789 8.4279 -6.5430 H 1 MAPM 0.0000 33214 20 H91 6.2869 5.6346 -4.4459 H 1 MAPM 0.0000 33215 21 H92 5.0536 5.5510 -5.7304 H 1 MAPM 0.0000 33216 22 H93 6.6047 6.3614 -6.0165 H 1 MAPM 0.0000 33217 23 H101 -0.5126 5.0898 2.0103 H 1 MAPM 0.0000 33218 24 H102 0.0867 6.7734 1.9107 H 1 MAPM 0.0000 33219 25 H103 0.8295 5.6360 3.0761 H 1 MAPM 0.0000 33220 26 H111 2.9184 3.8896 1.3445 H 1 MAPM 0.0000 33221 27 H112 1.5693 3.3417 0.2762 H 1 MAPM 0.0000 33222 28 H113 1.3498 3.4038 2.0481 H 1 MAPM 0.0000 33223@<TRIPOS>BOND 33224 1 1 9 1 33225 2 1 8 1 33226 3 1 3 1 33227 4 2 11 1 33228 5 2 10 1 33229 6 2 7 2 33230 7 3 12 1 33231 8 3 4 2 33232 9 4 13 1 33233 10 4 5 1 33234 11 5 14 1 33235 12 5 6 2 33236 13 6 15 1 33237 14 6 7 1 33238 15 7 16 1 33239 16 8 19 1 33240 17 8 18 1 33241 18 8 17 1 33242 19 9 22 1 33243 20 9 21 1 33244 21 9 20 1 33245 22 10 25 1 33246 23 10 24 1 33247 24 10 23 1 33248 25 11 28 1 33249 26 11 27 1 33250 27 11 26 1 33251@<TRIPOS>SUBSTRUCTURE 33252 1 MAPM 1 33253@<TRIPOS>COMMENT 33254COMMENT (5-DIMETHYLAMINO-2,4-PENTADIENYLIDENE)-DIMETHYLAMMONIUM PER 33255@<TRIPOS>MOLECULE 33256MENBZS01 33257 19 19 1 0 0 33258SMALL 33259USER_CHARGES 33260@<TRIPOS>ATOM 33261 1 S1 9.2797 0.2795 8.5647 S.3 1 UNCH -0.0945 33262 2 O1 6.5068 2.7451 9.7818 O.3 1 UNCH -0.5200 33263 3 O2 8.1091 3.3772 8.4051 O.2 1 UNCH -0.5200 33264 4 O3 10.8365 0.4299 7.9868 O.3 1 UNCH -0.2870 33265 5 N1 7.6939 2.8486 9.4455 N.2 1 UNCH 0.9070 33266 6 C1 9.4676 1.2405 10.0614 C.2 1 UNCH 0.1015 33267 7 C2 8.6838 2.3563 10.3781 C.2 1 UNCH 0.1330 33268 8 C3 8.8277 3.0535 11.5869 C.2 1 UNCH -0.1500 33269 9 C4 9.7868 2.6300 12.5038 C.2 1 UNCH -0.1500 33270 10 C5 10.5856 1.5247 12.2106 C.2 1 UNCH -0.1500 33271 11 C6 10.4255 0.8349 11.0026 C.2 1 UNCH -0.1500 33272 12 C7 10.9896 1.4327 6.9890 C.3 1 UNCH 0.2800 33273 13 H1 8.2040 3.9157 11.8128 H 1 UNCH 0.1500 33274 14 H2 9.9138 3.1584 13.4462 H 1 UNCH 0.1500 33275 15 H3 11.3351 1.1917 12.9260 H 1 UNCH 0.1500 33276 16 H4 11.0571 -0.0301 10.8036 H 1 UNCH 0.1500 33277 17 H5 12.0302 1.4203 6.6524 H 1 UNCH 0.0000 33278 18 H6 10.3477 1.2277 6.1256 H 1 UNCH 0.0000 33279 19 H7 10.7744 2.4256 7.3971 H 1 UNCH 0.0000 33280@<TRIPOS>BOND 33281 1 1 4 1 33282 2 1 6 1 33283 3 2 5 1 33284 4 3 5 2 33285 5 4 12 1 33286 6 5 7 1 33287 7 6 7 2 33288 8 6 11 1 33289 9 7 8 1 33290 10 8 9 2 33291 11 8 13 1 33292 12 9 10 1 33293 13 9 14 1 33294 14 10 11 2 33295 15 10 15 1 33296 16 11 16 1 33297 17 12 17 1 33298 18 12 18 1 33299 19 12 19 1 33300@<TRIPOS>SUBSTRUCTURE 33301 1 UNCH 1 33302@<TRIPOS>COMMENT 33303COMMENT METHYL 2-NITROBENZENE-SULFENATE 33304@<TRIPOS>MOLECULE 33305METBZC10 33306 23 23 1 0 0 33307SMALL 33308USER_CHARGES 33309@<TRIPOS>ATOM 33310 1 S1 2.8370 4.7331 3.1901 S.2 1 UNCH 0.2425 33311 2 O1 3.3001 4.5864 1.7690 O.2 1 UNCH -0.5000 33312 3 O2 1.7242 5.4340 5.9208 O.2 1 UNCH -0.5700 33313 4 O3 -0.0642 6.8319 5.5576 O.3 1 UNCH -0.4300 33314 5 C1 1.0381 4.4998 3.1432 C.2 1 UNCH 0.0640 33315 6 C2 0.1889 5.0245 4.1318 C.2 1 UNCH 0.0862 33316 7 C3 -1.2015 4.8365 4.0326 C.2 1 UNCH -0.1500 33317 8 C4 -1.7459 4.1400 2.9536 C.2 1 UNCH -0.1500 33318 9 C5 -0.9092 3.6282 1.9665 C.2 1 UNCH -0.1500 33319 10 C6 0.4721 3.8094 2.0587 C.2 1 UNCH -0.1500 33320 11 C7 0.7237 5.7573 5.3040 C.2 1 UNCH 0.6338 33321 12 C8 0.3797 7.6298 6.6562 C.3 1 UNCH 0.2800 33322 13 C9 3.2393 3.1849 4.0425 C.3 1 UNCH 0.1935 33323 14 H3 -1.8680 5.2299 4.7977 H 1 UNCH 0.1500 33324 15 H4 -2.8221 4.0009 2.8810 H 1 UNCH 0.1500 33325 16 H5 -1.3292 3.0926 1.1180 H 1 UNCH 0.1500 33326 17 H6 1.1102 3.4146 1.2688 H 1 UNCH 0.1500 33327 18 H81 -0.3149 8.4667 6.7695 H 1 UNCH 0.0000 33328 19 H82 0.3723 7.0451 7.5814 H 1 UNCH 0.0000 33329 20 H83 1.3783 8.0321 6.4590 H 1 UNCH 0.0000 33330 21 H91 2.7851 3.1709 5.0352 H 1 UNCH 0.0000 33331 22 H92 2.8832 2.3331 3.4577 H 1 UNCH 0.0000 33332 23 H93 4.3254 3.1212 4.1441 H 1 UNCH 0.0000 33333@<TRIPOS>BOND 33334 1 1 2 2 33335 2 1 5 1 33336 3 1 13 1 33337 4 3 11 2 33338 5 4 11 1 33339 6 4 12 1 33340 7 5 6 1 33341 8 5 10 2 33342 9 6 7 2 33343 10 6 11 1 33344 11 7 8 1 33345 12 7 14 1 33346 13 8 9 2 33347 14 8 15 1 33348 15 9 10 1 33349 16 9 16 1 33350 17 10 17 1 33351 18 12 18 1 33352 19 12 19 1 33353 20 12 20 1 33354 21 13 21 1 33355 22 13 22 1 33356 23 13 23 1 33357@<TRIPOS>SUBSTRUCTURE 33358 1 UNCH 1 33359@<TRIPOS>COMMENT 33360COMMENT METHYL 2-(METHYLSULFINYL)BENZOATE 33361@<TRIPOS>MOLECULE 33362NAESCB01 33363 18 17 1 0 0 33364SMALL 33365USER_CHARGES 33366@<TRIPOS>ATOM 33367 1 S1 2.6821 12.1613 -0.2220 S.2 1 NAES -0.7500 33368 2 S2 0.7005 10.0651 0.3119 S.3 1 NAES -0.7500 33369 3 C1 2.3317 10.4914 -0.0195 C.2 1 NAES 0.7960 33370 4 N1 3.3087 9.5428 -0.1178 N.3 1 NAES -0.8962 33371 5 C2 3.0537 8.1213 0.1425 C.3 1 NAES 0.3001 33372 6 C3 4.6892 9.8714 -0.4914 C.3 1 NAES 0.3001 33373 7 C4 3.1709 7.7664 1.6183 C.3 1 NAES 0.0000 33374 8 C5 4.8928 9.9148 -1.9995 C.3 1 NAES 0.0000 33375 9 H1 2.0948 7.8029 -0.2775 H 1 NAES 0.0000 33376 10 H2 3.7988 7.5354 -0.4115 H 1 NAES 0.0000 33377 11 H3 5.0260 10.7939 -0.0088 H 1 NAES 0.0000 33378 12 H4 5.3468 9.0953 -0.0786 H 1 NAES 0.0000 33379 13 H5 3.0077 6.6939 1.7628 H 1 NAES 0.0000 33380 14 H6 2.4424 8.3060 2.2298 H 1 NAES 0.0000 33381 15 H7 4.1676 8.0124 1.9996 H 1 NAES 0.0000 33382 16 H8 5.9405 10.1286 -2.2330 H 1 NAES 0.0000 33383 17 H9 4.2757 10.6818 -2.4755 H 1 NAES 0.0000 33384 18 H10 4.6329 8.9534 -2.4550 H 1 NAES 0.0000 33385@<TRIPOS>BOND 33386 1 1 3 2 33387 2 2 3 1 33388 3 3 4 1 33389 4 4 6 1 33390 5 4 5 1 33391 6 5 10 1 33392 7 5 9 1 33393 8 5 7 1 33394 9 6 12 1 33395 10 6 11 1 33396 11 6 8 1 33397 12 7 15 1 33398 13 7 14 1 33399 14 7 13 1 33400 15 8 18 1 33401 16 8 17 1 33402 17 8 16 1 33403@<TRIPOS>SUBSTRUCTURE 33404 1 NAES 1 33405@<TRIPOS>COMMENT 33406COMMENT SODIUM N,N-DIETHYLDITHIOCARBAMATE TRIHYDRATE 33407@<TRIPOS>MOLECULE 33408NHOXAL06 33409 7 6 1 0 0 33410SMALL 33411USER_CHARGES 33412@<TRIPOS>ATOM 33413 1 C1 -1.4454 0.4676 8.9712 C.2 1 CHGB 0.5730 33414 2 C2 -0.6693 1.8061 8.9913 C.2 1 CHGB 0.9470 33415 3 O1 -0.9720 -0.5853 9.3806 O.2 1 CHGB -0.5700 33416 4 O2 -2.6992 0.5666 8.4585 O.3 1 CHGB -0.6500 33417 5 O3 -1.2694 2.8366 8.5370 O.2 1 CHGB -0.9000 33418 6 O4 0.5153 1.7769 9.4621 O.3 1 CHGB -0.9000 33419 7 H1 -3.0318 -0.3459 8.5219 H 1 CHGB 0.5000 33420@<TRIPOS>BOND 33421 1 1 2 1 33422 2 1 3 2 33423 3 1 4 1 33424 4 2 5 2 33425 5 2 6 1 33426 6 4 7 1 33427@<TRIPOS>SUBSTRUCTURE 33428 1 CHGB 1 33429@<TRIPOS>COMMENT 33430COMMENT SODIUM HYDROGEN OXALATE MONOHYDRATE (AT 120 DEG.K) 33431@<TRIPOS>MOLECULE 33432PHOSLA10 33433 21 22 1 0 0 33434SMALL 33435USER_CHARGES 33436@<TRIPOS>ATOM 33437 1 P1 -2.9484 0.8757 9.5739 P 1 UNCH 1.3584 33438 2 O1 -2.7557 2.0961 8.5021 O.3 1 UNCH -0.3479 33439 3 O2 -4.1806 0.8757 10.4275 O.2 1 UNCH -0.7000 33440 4 N1 -1.5800 0.8757 10.5522 N.3 1 UNCH 0.4536 33441 5 N2 -0.3198 0.8757 10.0164 N.2 1 UNCH -0.7068 33442 6 N3 -0.2190 0.8757 12.2945 N.2 1 UNCH -0.5653 33443 7 C1 -2.5120 1.5463 7.2288 C.2 1 UNCH -0.0615 33444 8 C2 -2.2940 2.5082 6.1189 C.3 1 UNCH 0.1382 33445 9 C3 0.4471 0.8757 11.1073 C.2 1 UNCH 0.3660 33446 10 C4 -1.4766 0.8757 11.9231 C.2 1 UNCH 0.0365 33447 11 H11 -1.4322 3.1467 6.3374 H 1 UNCH 0.0000 33448 12 H12 -2.1077 2.0087 5.1646 H 1 UNCH 0.0000 33449 13 H13 -3.1733 3.1483 5.9966 H 1 UNCH 0.0000 33450 14 H3 1.5280 0.8757 11.0351 H 1 UNCH 0.1500 33451 15 H4 -2.3479 0.8757 12.5640 H 1 UNCH 0.1500 33452 16 O1B -2.7557 -0.3447 8.5021 O.3 1 UNCH -0.3479 33453 17 C1B -2.5120 0.2051 7.2288 C.2 1 UNCH -0.0615 33454 18 C2B -2.2940 -0.7568 6.1189 C.3 1 UNCH 0.1382 33455 19 H11B -1.4323 -1.3953 6.3374 H 1 UNCH 0.0000 33456 20 H12B -2.1077 -0.2573 5.1646 H 1 UNCH 0.0000 33457 21 H13B -3.1734 -1.3969 5.9967 H 1 UNCH 0.0000 33458@<TRIPOS>BOND 33459 1 1 2 1 33460 2 1 3 2 33461 3 1 4 1 33462 4 1 16 1 33463 5 2 7 1 33464 6 4 5 1 33465 7 4 10 am 33466 8 5 9 2 33467 9 6 9 am 33468 10 6 10 2 33469 11 7 8 1 33470 12 7 17 2 33471 13 8 11 1 33472 14 8 12 1 33473 15 8 13 1 33474 16 9 14 1 33475 17 10 15 1 33476 18 16 17 1 33477 19 17 18 1 33478 20 18 19 1 33479 21 18 20 1 33480 22 18 21 1 33481@<TRIPOS>SUBSTRUCTURE 33482 1 UNCH 1 33483@<TRIPOS>COMMENT 33484COMMENT 4,5-DIMETHYL-2-(1,2,4-TRIAZOL-1-YL)-2-OXO-1,3,2-DIOXAPHOSPH 33485@<TRIPOS>MOLECULE 33486PHOSLB10 33487 34 34 1 0 0 33488SMALL 33489USER_CHARGES 33490@<TRIPOS>ATOM 33491 1 P1 9.7278 4.6369 15.0017 P 1 PHOS 1.5604 33492 2 O1 8.9147 4.2667 13.6141 O.3 1 PHOS -0.3479 33493 3 O2 10.2034 6.1235 14.4671 O.3 1 PHOS -0.3479 33494 4 O3 8.8091 4.7419 16.1878 O.2 1 PHOS -0.7000 33495 5 N1 11.0273 3.7223 15.0768 N.2 1 PHOS -0.7680 33496 6 N2 10.0978 1.6991 15.9462 N.3 1 PHOS -0.7882 33497 7 N3 12.3565 1.8761 15.5295 N.3 1 PHOS -0.7882 33498 8 C1 9.0216 5.3183 12.6917 C.2 1 PHOS -0.0615 33499 9 C2 9.7343 6.3456 13.1636 C.2 1 PHOS -0.0615 33500 10 C3 8.3484 5.1312 11.3829 C.3 1 PHOS 0.1382 33501 11 C4 10.0908 7.6427 12.5376 C.3 1 PHOS 0.1382 33502 12 C5 11.1182 2.5043 15.4896 C.2 1 PHOS 0.5500 33503 13 C6 8.9126 1.4727 15.1288 C.3 1 PHOS 0.3691 33504 14 C7 9.8256 1.7219 17.3843 C.3 1 PHOS 0.3691 33505 15 C8 13.5248 2.5845 15.0118 C.3 1 PHOS 0.3691 33506 16 C9 12.4722 0.4209 15.5149 C.3 1 PHOS 0.3691 33507 17 H31 8.7539 4.2520 10.8724 H 1 PHOS 0.0000 33508 18 H32 7.2746 4.9780 11.5293 H 1 PHOS 0.0000 33509 19 H33 8.4770 5.9919 10.7213 H 1 PHOS 0.0000 33510 20 H41 9.6891 7.7410 11.5256 H 1 PHOS 0.0000 33511 21 H42 9.6990 8.4711 13.1361 H 1 PHOS 0.0000 33512 22 H43 11.1788 7.7467 12.4782 H 1 PHOS 0.0000 33513 23 H62 8.4810 0.4935 15.3619 H 1 PHOS 0.0000 33514 24 H63 8.1458 2.2313 15.3095 H 1 PHOS 0.0000 33515 25 H71 9.2395 2.6027 17.6613 H 1 PHOS 0.0000 33516 26 H72 9.2676 0.8272 17.6801 H 1 PHOS 0.0000 33517 27 H73 10.7573 1.7327 17.9603 H 1 PHOS 0.0000 33518 28 H81 13.4945 2.6233 13.9179 H 1 PHOS 0.0000 33519 29 H82 14.4549 2.0910 15.3139 H 1 PHOS 0.0000 33520 30 H83 13.5735 3.6067 15.4026 H 1 PHOS 0.0000 33521 31 H91 11.9391 -0.0326 16.3566 H 1 PHOS 0.0000 33522 32 H92 13.5159 0.0993 15.6014 H 1 PHOS 0.0000 33523 33 H93 12.0715 0.0161 14.5795 H 1 PHOS 0.0000 33524 34 H2 9.1680 1.4702 14.0639 H 1 PHOS 0.0000 33525@<TRIPOS>BOND 33526 1 1 5 1 33527 2 1 4 2 33528 3 1 3 1 33529 4 1 2 1 33530 5 2 8 1 33531 6 3 9 1 33532 7 5 12 2 33533 8 6 14 1 33534 9 6 13 1 33535 10 6 12 am 33536 11 7 16 1 33537 12 7 15 1 33538 13 7 12 am 33539 14 8 10 1 33540 15 8 9 2 33541 16 9 11 1 33542 17 10 19 1 33543 18 10 18 1 33544 19 10 17 1 33545 20 11 22 1 33546 21 11 21 1 33547 22 11 20 1 33548 23 13 34 1 33549 24 13 24 1 33550 25 13 23 1 33551 26 14 27 1 33552 27 14 26 1 33553 28 14 25 1 33554 29 15 30 1 33555 30 15 29 1 33556 31 15 28 1 33557 32 16 33 1 33558 33 16 32 1 33559 34 16 31 1 33560@<TRIPOS>SUBSTRUCTURE 33561 1 PHOS 1 33562@<TRIPOS>COMMENT 33563COMMENT 4,5-DIMETHYL-2-(TETRAMETHYLGUANIDYL)-2-OXO-1,3,2-DIOXAPHOSP 33564@<TRIPOS>MOLECULE 33565PIMTAZ01 33566 26 28 1 0 0 33567SMALL 33568USER_CHARGES 33569@<TRIPOS>ATOM 33570 1 S1 5.9328 2.9057 5.7589 S.3 1 UNCH -0.3710 33571 2 N1 6.0664 0.9887 7.4970 N.3 1 UNCH -0.7882 33572 3 N2 6.7250 3.0300 8.3481 N.2 1 UNCH -0.6960 33573 4 C1 5.3387 1.2459 5.2518 C.3 1 UNCH 0.2300 33574 5 C2 5.0720 0.4954 6.5655 C.3 1 UNCH 0.3691 33575 6 C3 5.9751 0.7697 8.9234 C.3 1 UNCH 0.3691 33576 7 C4 6.7755 1.9992 9.4524 C.3 1 UNCH 0.3895 33577 8 C5 6.3258 2.3196 7.3399 C.2 1 UNCH 0.6410 33578 9 C6 6.2414 2.4847 10.7820 C.2 1 UNCH -0.1435 33579 10 C7 6.5728 1.7927 11.9583 C.2 1 UNCH -0.1500 33580 11 C8 6.0683 2.2046 13.1934 C.2 1 UNCH -0.1500 33581 12 C9 5.2256 3.3113 13.2686 C.2 1 UNCH -0.1500 33582 13 C10 4.8886 4.0076 12.1100 C.2 1 UNCH -0.1500 33583 14 C11 5.3921 3.5965 10.8744 C.2 1 UNCH -0.1500 33584 15 H1 4.4442 1.3135 4.6274 H 1 UNCH 0.0000 33585 16 H2 6.1374 0.7572 4.6847 H 1 UNCH 0.0000 33586 17 H3 5.1559 -0.5869 6.4265 H 1 UNCH 0.0000 33587 18 H4 4.0602 0.7173 6.9273 H 1 UNCH 0.0000 33588 19 H5 4.9307 0.7885 9.2578 H 1 UNCH 0.0000 33589 20 H6 6.4338 -0.1764 9.2265 H 1 UNCH 0.0000 33590 21 H7 7.8346 1.7318 9.5739 H 1 UNCH 0.0000 33591 22 H8 7.2346 0.9301 11.9212 H 1 UNCH 0.1500 33592 23 H9 6.3368 1.6651 14.0978 H 1 UNCH 0.1500 33593 24 H10 4.8363 3.6357 14.2298 H 1 UNCH 0.1500 33594 25 H11 4.2374 4.8760 12.1658 H 1 UNCH 0.1500 33595 26 H12 5.1237 4.1569 9.9805 H 1 UNCH 0.1500 33596@<TRIPOS>BOND 33597 1 1 4 1 33598 2 1 8 1 33599 3 2 5 1 33600 4 2 6 1 33601 5 2 8 am 33602 6 3 7 1 33603 7 3 8 2 33604 8 4 5 1 33605 9 4 15 1 33606 10 4 16 1 33607 11 5 17 1 33608 12 5 18 1 33609 13 6 7 1 33610 14 6 19 1 33611 15 6 20 1 33612 16 7 9 1 33613 17 7 21 1 33614 18 9 10 2 33615 19 9 14 1 33616 20 10 11 1 33617 21 10 22 1 33618 22 11 12 2 33619 23 11 23 1 33620 24 12 13 1 33621 25 12 24 1 33622 26 13 14 2 33623 27 13 25 1 33624 28 14 26 1 33625@<TRIPOS>SUBSTRUCTURE 33626 1 UNCH 1 33627@<TRIPOS>COMMENT 33628COMMENT RAC-6-PHENYL-2,3,5,6-TETRAHYDROIMIDAZO(2,1-B)THIAZOLE (FOR 33629@<TRIPOS>MOLECULE 33630QUICNA01 33631 16 16 1 0 0 33632SMALL 33633USER_CHARGES 33634@<TRIPOS>ATOM 33635 1 C2 -1.8005 1.5124 0.8734 C.2 1 QUIC 0.1820 33636 2 C3 -2.5948 1.6221 2.0065 C.2 1 QUIC -0.1790 33637 3 C4 -1.9655 1.6978 3.2643 C.2 1 QUIC -0.1500 33638 4 C5 -0.5783 1.6969 3.3690 C.2 1 QUIC -0.1500 33639 5 C6 0.1656 1.6313 2.2037 C.2 1 QUIC 0.2110 33640 6 C7 -2.1453 1.3256 -0.5684 C.2 1 QUIC 0.9790 33641 7 C8 -4.0722 1.7466 1.9420 C.2 1 QUIC 0.9790 33642 8 H1 -2.5912 1.7751 4.1541 H 1 QUIC 0.1500 33643 9 H2 -0.1004 1.7629 4.3399 H 1 QUIC 0.1500 33644 10 H3 1.2463 1.6408 2.1751 H 1 QUIC 0.1500 33645 11 H4 0.0089 1.4963 0.1095 H 1 QUIC 0.4570 33646 12 N1 -0.4585 1.5464 1.0345 N.2 1 QUIC -0.1790 33647 13 O1 -1.0749 1.4369 -1.2733 O.2 1 QUIC -0.9000 33648 14 O2 -3.2858 0.9873 -0.9682 O.3 1 QUIC -0.9000 33649 15 O3 -4.5051 2.8504 1.4995 O.2 1 QUIC -0.9000 33650 16 O4 -4.7252 0.8131 2.4974 O.3 1 QUIC -0.9000 33651@<TRIPOS>BOND 33652 1 1 12 1 33653 2 1 6 1 33654 3 1 2 2 33655 4 2 7 1 33656 5 2 3 1 33657 6 3 8 1 33658 7 3 4 2 33659 8 4 9 1 33660 9 4 5 1 33661 10 5 12 2 33662 11 5 10 1 33663 12 6 14 1 33664 13 6 13 2 33665 14 7 16 1 33666 15 7 15 2 33667 16 11 12 1 33668@<TRIPOS>SUBSTRUCTURE 33669 1 QUIC 1 33670@<TRIPOS>COMMENT 33671COMMENT QUINOLINIC ACID (NEUTRON STUDY) PYRIDINE-2,3-DICARBOXYLIC A 33672@<TRIPOS>MOLECULE 33673SABNOY 33674 30 30 1 0 0 33675SMALL 33676USER_CHARGES 33677@<TRIPOS>ATOM 33678 1 N1 15.0151 0.4670 -0.2791 N.3 1 UNCH -0.5390 33679 2 C1 15.6679 0.1130 -1.4245 C.2 1 UNCH 0.6900 33680 3 N2 14.9039 0.0981 -2.5521 N.3 1 UNCH -0.4900 33681 4 C2 13.5749 0.4046 -2.6026 C.2 1 UNCH 0.6156 33682 5 C3 12.8960 0.7904 -1.3107 C.2 1 UNCH 0.1144 33683 6 C4 13.6860 0.7916 -0.2261 C.2 1 UNCH -0.0410 33684 7 N3 11.5513 1.0887 -1.4297 N.3 1 UNCH -0.5500 33685 8 C5 10.5773 1.4733 -0.5472 C.2 1 UNCH 0.6500 33686 9 N4 9.3335 1.7286 -0.7757 N.2 1 UNCH -0.6610 33687 10 C6 8.8546 1.6215 -2.0453 C.2 1 UNCH 0.9310 33688 11 O1 7.5320 1.9341 -2.0519 O.3 1 UNCH -0.4300 33689 12 C7 6.9207 1.8555 -3.3379 C.3 1 UNCH 0.2800 33690 13 O2 9.4935 1.2972 -3.0383 O.2 1 UNCH -0.5700 33691 14 C8 10.1029 1.9849 1.7476 C.3 1 UNCH 0.2800 33692 15 C9 10.8453 2.0385 3.0687 C.3 1 UNCH 0.0000 33693 16 O3 12.9390 0.3725 -3.6547 O.2 1 UNCH -0.5700 33694 17 O4 16.8601 -0.1714 -1.4331 O.2 1 UNCH -0.5700 33695 18 O5 11.0384 1.5860 0.7302 O.3 1 UNCH -0.4300 33696 19 H1 15.5789 0.4798 0.5637 H 1 UNCH 0.3700 33697 20 H2 15.3569 -0.1593 -3.4144 H 1 UNCH 0.3700 33698 21 H3 13.3217 1.0497 0.7612 H 1 UNCH 0.1500 33699 22 H4 11.2292 0.9961 -2.4016 H 1 UNCH 0.4000 33700 23 H5 5.8663 2.1245 -3.2292 H 1 UNCH 0.0000 33701 24 H6 7.3879 2.5634 -4.0298 H 1 UNCH 0.0000 33702 25 H7 6.9778 0.8348 -3.7292 H 1 UNCH 0.0000 33703 26 H8 9.2907 1.2525 1.8102 H 1 UNCH 0.0000 33704 27 H9 9.6994 2.9754 1.5106 H 1 UNCH 0.0000 33705 28 H10 11.2768 1.0609 3.3081 H 1 UNCH 0.0000 33706 29 H11 11.6772 2.7485 3.0146 H 1 UNCH 0.0000 33707 30 H12 10.1767 2.3383 3.8804 H 1 UNCH 0.0000 33708@<TRIPOS>BOND 33709 1 1 2 am 33710 2 1 6 1 33711 3 1 19 1 33712 4 2 3 am 33713 5 2 17 2 33714 6 3 4 am 33715 7 3 20 1 33716 8 4 5 1 33717 9 4 16 2 33718 10 5 6 2 33719 11 5 7 1 33720 12 6 21 1 33721 13 7 8 am 33722 14 7 22 1 33723 15 8 9 2 33724 16 8 18 1 33725 17 9 10 am 33726 18 10 11 1 33727 19 10 13 2 33728 20 11 12 1 33729 21 12 23 1 33730 22 12 24 1 33731 23 12 25 1 33732 24 14 15 1 33733 25 14 18 1 33734 26 14 26 1 33735 27 14 27 1 33736 28 15 28 1 33737 29 15 29 1 33738 30 15 30 1 33739@<TRIPOS>SUBSTRUCTURE 33740 1 UNCH 1 33741@<TRIPOS>COMMENT 33742COMMENT 5-(1-(3-METHOXYCARBONYL-O-ETHYLPSEUDOUREIDO))URACIL 33743@<TRIPOS>MOLECULE 33744SACXAV 33745 35 36 1 0 0 33746SMALL 33747USER_CHARGES 33748@<TRIPOS>ATOM 33749 1 S1 10.1523 1.9196 4.9868 S.3 1 UNCH -0.3315 33750 2 N1 9.6160 -0.0364 3.1665 N.2 1 UNCH -0.6200 33751 3 N2 8.9848 -2.3216 3.6761 N.2 1 UNCH -0.5670 33752 4 N3 9.4474 -0.7140 6.8320 N.2 1 UNCH -0.5653 33753 5 N4 8.8837 -2.7190 6.0581 N.3 1 UNCH 0.0332 33754 6 C1 9.2624 -1.2978 2.8457 C.2 1 UNCH 0.4700 33755 7 C2 9.0963 -1.9417 4.9570 C.2 1 UNCH 0.1054 33756 8 C3 9.4455 -0.6938 5.4491 C.2 1 UNCH 0.2272 33757 9 C4 9.7151 0.2825 4.4837 C.2 1 UNCH 0.4115 33758 10 C5 9.1053 -1.9414 7.1604 C.2 1 UNCH 0.0365 33759 11 C6 11.1240 2.4778 3.5485 C.3 1 UNCH 0.2300 33760 12 C7 12.4972 1.8084 3.4976 C.3 1 UNCH 0.0000 33761 13 C8 13.3119 2.3243 2.3081 C.3 1 UNCH 0.0000 33762 14 C9 14.6889 1.6611 2.2472 C.3 1 UNCH 0.0000 33763 15 C10 15.5022 2.1759 1.0586 C.3 1 UNCH 0.0000 33764 16 C11 16.8781 1.5130 0.9976 C.3 1 UNCH 0.0000 33765 17 C12 17.6899 2.0220 -0.1828 C.3 1 UNCH 0.0000 33766 18 H1 9.1929 -1.5148 1.7833 H 1 UNCH 0.1500 33767 19 H2 9.0029 -2.3212 8.1688 H 1 UNCH 0.1500 33768 20 H3 8.6114 -3.6901 6.0430 H 1 UNCH 0.2700 33769 21 H4 10.5636 2.3147 2.6221 H 1 UNCH 0.0000 33770 22 H5 11.2523 3.5609 3.6530 H 1 UNCH 0.0000 33771 23 H6 12.3932 0.7204 3.4119 H 1 UNCH 0.0000 33772 24 H7 13.0470 2.0112 4.4253 H 1 UNCH 0.0000 33773 25 H8 13.4310 3.4117 2.3881 H 1 UNCH 0.0000 33774 26 H9 12.7672 2.1257 1.3770 H 1 UNCH 0.0000 33775 27 H10 15.2335 1.8592 3.1784 H 1 UNCH 0.0000 33776 28 H11 14.5697 0.5737 2.1673 H 1 UNCH 0.0000 33777 29 H12 14.9575 1.9782 0.1273 H 1 UNCH 0.0000 33778 30 H13 15.6216 3.2633 1.1383 H 1 UNCH 0.0000 33779 31 H14 16.7644 0.4259 0.9137 H 1 UNCH 0.0000 33780 32 H15 17.4285 1.7111 1.9246 H 1 UNCH 0.0000 33781 33 H16 18.6697 1.5349 -0.2072 H 1 UNCH 0.0000 33782 34 H17 17.8494 3.1027 -0.1124 H 1 UNCH 0.0000 33783 35 H18 17.1816 1.8103 -1.1290 H 1 UNCH 0.0000 33784@<TRIPOS>BOND 33785 1 1 9 1 33786 2 1 11 1 33787 3 2 6 2 33788 4 2 9 1 33789 5 3 6 am 33790 6 3 7 2 33791 7 4 8 1 33792 8 4 10 2 33793 9 5 7 am 33794 10 5 10 am 33795 11 5 20 1 33796 12 6 18 1 33797 13 7 8 1 33798 14 8 9 2 33799 15 10 19 1 33800 16 11 12 1 33801 17 11 21 1 33802 18 11 22 1 33803 19 12 13 1 33804 20 12 23 1 33805 21 12 24 1 33806 22 13 14 1 33807 23 13 25 1 33808 24 13 26 1 33809 25 14 15 1 33810 26 14 27 1 33811 27 14 28 1 33812 28 15 16 1 33813 29 15 29 1 33814 30 15 30 1 33815 31 16 17 1 33816 32 16 31 1 33817 33 16 32 1 33818 34 17 33 1 33819 35 17 34 1 33820 36 17 35 1 33821@<TRIPOS>SUBSTRUCTURE 33822 1 UNCH 1 33823@<TRIPOS>COMMENT 33824COMMENT 6-N-HEPTYLMERCAPTOPURINE (AT 123 DEG.K) 33825@<TRIPOS>MOLECULE 33826SADXAW 33827 23 24 1 0 0 33828SMALL 33829USER_CHARGES 33830@<TRIPOS>ATOM 33831 1 O1 -0.8116 3.9810 3.1008 O.2 1 UNCH -0.5700 33832 2 O2 3.1700 -0.7097 0.0259 O.2 1 UNCH -0.5700 33833 3 O3 5.1264 2.4706 2.6094 O.2 1 UNCH -0.5700 33834 4 N1 2.8452 2.4909 2.3176 N.3 1 UNCH -0.2290 33835 5 N2 1.8631 0.8705 0.9448 N.2 1 UNCH -0.6610 33836 6 N3 4.2026 0.9688 1.1611 N.3 1 UNCH -0.4201 33837 7 N4 0.5040 2.4145 1.9938 N.3 1 UNCH -0.4201 33838 8 C1 1.7639 1.8879 1.7240 C.2 1 UNCH 0.5700 33839 9 C2 1.4838 4.0781 3.4519 C.2 1 UNCH -0.1356 33840 10 C3 4.1216 2.0082 2.0602 C.2 1 UNCH 0.6900 33841 11 C4 0.2826 3.4930 2.8361 C.2 1 UNCH 0.6156 33842 12 C5 5.5027 0.4016 0.8603 C.3 1 UNCH 0.3001 33843 13 C6 3.0831 0.3283 0.6764 C.2 1 UNCH 0.8410 33844 14 C7 2.6805 3.5647 3.1718 C.2 1 UNCH -0.0410 33845 15 C8 -0.6557 1.7946 1.3691 C.3 1 UNCH 0.3001 33846 16 H1 3.5788 3.9883 3.6158 H 1 UNCH 0.1500 33847 17 H2 1.3436 4.9195 4.1182 H 1 UNCH 0.1500 33848 18 H3 5.5160 -0.0279 -0.1460 H 1 UNCH 0.0000 33849 19 H4 6.2887 1.1593 0.9287 H 1 UNCH 0.0000 33850 20 H5 5.7091 -0.3910 1.5866 H 1 UNCH 0.0000 33851 21 H6 -0.7155 0.7494 1.6901 H 1 UNCH 0.0000 33852 22 H7 -0.5321 1.8194 0.2814 H 1 UNCH 0.0000 33853 23 H8 -1.5904 2.2978 1.6291 H 1 UNCH 0.0000 33854@<TRIPOS>BOND 33855 1 1 11 2 33856 2 2 13 2 33857 3 3 10 2 33858 4 4 8 am 33859 5 4 10 am 33860 6 4 14 1 33861 7 5 8 2 33862 8 5 13 am 33863 9 6 10 am 33864 10 6 12 1 33865 11 6 13 am 33866 12 7 8 am 33867 13 7 11 am 33868 14 7 15 1 33869 15 9 11 1 33870 16 9 14 2 33871 17 9 17 1 33872 18 12 18 1 33873 19 12 19 1 33874 20 12 20 1 33875 21 14 16 1 33876 22 15 21 1 33877 23 15 22 1 33878 24 15 23 1 33879@<TRIPOS>SUBSTRUCTURE 33880 1 UNCH 1 33881@<TRIPOS>COMMENT 33882COMMENT 3,9-DIMETHYL-2H-PYRIMIDO(1,2-A)(1,3,5)-TRIAZINE-2,4,8(3H,9H 33883@<TRIPOS>MOLECULE 33884SAFFOU 33885 14 15 1 0 0 33886SMALL 33887USER_CHARGES 33888@<TRIPOS>ATOM 33889 1 S1 1.9857 0.5170 6.2920 S.3 1 SAFF -0.0800 33890 2 N1 3.7587 1.9861 5.1193 N.2 1 SAFF -0.5653 33891 3 C1 2.5158 2.5390 4.8480 C.2 1 SAFF 0.2272 33892 4 C2 1.4387 1.8762 5.4017 C.2 1 SAFF -0.1100 33893 5 C3 3.5998 0.9187 5.8709 C.2 1 SAFF 0.2281 33894 6 C1B 2.4400 3.7490 4.0188 C.2 1 SAFF 0.2272 33895 7 N1B 1.1971 4.3019 3.7475 N.2 1 SAFF -0.5653 33896 8 C2B 3.5171 4.4118 3.4650 C.2 1 SAFF -0.1100 33897 9 C3B 1.3560 5.3693 2.9959 C.2 1 SAFF 0.2281 33898 10 S1B 2.9701 5.7710 2.5747 S.3 1 SAFF -0.0800 33899 11 H1 0.3897 2.1244 5.3236 H 1 SAFF 0.1500 33900 12 H2 4.4358 0.3207 6.2096 H 1 SAFF 0.1500 33901 13 H3 4.5661 4.1635 3.5432 H 1 SAFF 0.1500 33902 14 H4 0.5200 5.9673 2.6572 H 1 SAFF 0.1500 33903@<TRIPOS>BOND 33904 1 1 5 1 33905 2 1 4 1 33906 3 2 5 2 33907 4 2 3 1 33908 5 3 6 1 33909 6 3 4 2 33910 7 4 11 1 33911 8 5 12 1 33912 9 6 8 2 33913 10 6 7 1 33914 11 7 9 2 33915 12 8 13 1 33916 13 8 10 1 33917 14 9 14 1 33918 15 9 10 1 33919@<TRIPOS>SUBSTRUCTURE 33920 1 SAFF 1 33921@<TRIPOS>COMMENT 33922COMMENT 4,4'-BITHIAZOLE 33923@<TRIPOS>MOLECULE 33924SAFFUA 33925 14 15 1 0 0 33926SMALL 33927USER_CHARGES 33928@<TRIPOS>ATOM 33929 1 S1 4.1548 4.2045 0.3619 S.3 1 UNCH -0.0800 33930 2 S2 2.8268 6.3276 3.9639 S.3 1 UNCH -0.0800 33931 3 N1 4.6654 4.0694 2.8828 N.2 1 UNCH -0.5653 33932 4 N2 2.3161 6.4627 1.4430 N.2 1 UNCH -0.5653 33933 5 C1 3.9427 4.7277 1.9929 C.2 1 UNCH 0.3781 33934 6 C2 5.2820 3.0275 0.8883 C.2 1 UNCH -0.1100 33935 7 C3 5.4265 3.1033 2.2551 C.2 1 UNCH 0.0772 33936 8 C4 3.0388 5.8044 2.3329 C.2 1 UNCH 0.3781 33937 9 C5 1.6996 7.5045 3.4376 C.2 1 UNCH -0.1100 33938 10 C6 1.5551 7.4288 2.0707 C.2 1 UNCH 0.0772 33939 11 H1 5.7692 2.3581 0.1943 H 1 UNCH 0.1500 33940 12 H2 6.0778 2.4738 2.8495 H 1 UNCH 0.1500 33941 13 H3 1.2124 8.1740 4.1315 H 1 UNCH 0.1500 33942 14 H4 0.9037 8.0583 1.4763 H 1 UNCH 0.1500 33943@<TRIPOS>BOND 33944 1 1 5 1 33945 2 1 6 1 33946 3 2 8 1 33947 4 2 9 1 33948 5 3 5 2 33949 6 3 7 1 33950 7 4 8 2 33951 8 4 10 1 33952 9 5 8 1 33953 10 6 7 2 33954 11 6 11 1 33955 12 7 12 1 33956 13 9 10 2 33957 14 9 13 1 33958 15 10 14 1 33959@<TRIPOS>SUBSTRUCTURE 33960 1 UNCH 1 33961@<TRIPOS>COMMENT 33962COMMENT 2,2'-BITHIAZOLE 33963@<TRIPOS>MOLECULE 33964SAFKAL 33965 10 9 1 0 0 33966SMALL 33967USER_CHARGES 33968@<TRIPOS>ATOM 33969 1 C1 3.2160 2.3909 2.5230 C.2 1 SAFK 0.1784 33970 2 C2 2.8675 1.3735 3.5158 C.2 1 SAFK 0.7200 33971 3 N1 2.7814 2.5178 1.1767 N.2 1 SAFK 0.8750 33972 4 N2 4.0319 3.3252 2.9432 N.1 1 SAFK 0.3566 33973 5 N3 4.7470 4.1233 3.3379 N.2 1 SAFK -0.3700 33974 6 O1 1.9985 1.6460 0.7864 O.3 1 SAFK -0.5200 33975 7 O2 3.2091 3.4655 0.5089 O.2 1 SAFK -0.5200 33976 8 O3 1.9756 1.5081 4.3238 O.2 1 SAFK -0.5700 33977 9 O4 3.6701 0.3136 3.4349 O.3 1 SAFK -0.6500 33978 10 H1 3.3553 -0.3129 4.1231 H 1 SAFK 0.5000 33979@<TRIPOS>BOND 33980 1 1 4 2 33981 2 1 3 am 33982 3 1 2 1 33983 4 2 9 1 33984 5 2 8 2 33985 6 3 7 2 33986 7 3 6 1 33987 8 4 5 2 33988 9 9 10 1 33989@<TRIPOS>SUBSTRUCTURE 33990 1 SAFK 1 33991@<TRIPOS>COMMENT 33992COMMENT NITRODIAZOACETIC ACID (AT -60 DEG.C) 33993@<TRIPOS>MOLECULE 33994SAHSOJ 33995 36 37 1 0 0 33996SMALL 33997USER_CHARGES 33998@<TRIPOS>ATOM 33999 1 N1 1.0709 9.3139 -0.2220 N.3 1 SAHS -0.3940 34000 2 C1 0.6322 7.9927 -0.2012 C.2 1 SAHS -0.1410 34001 3 C2 -0.3768 7.8023 0.6645 C.2 1 SAHS -0.0372 34002 4 C3 -0.7911 9.1026 1.2903 C.3 1 SAHS 0.1382 34003 5 C4 0.1939 10.0965 0.6861 C.3 1 SAHS 0.2250 34004 6 C5 -0.1822 10.9672 -0.5429 C.3 1 SAHS 0.0530 34005 7 C6 0.8401 10.1105 -1.3119 C.2 1 SAHS 0.5770 34006 8 C7 0.1671 12.4397 -0.4357 C.3 1 SAHS 0.2800 34007 9 C8 -0.1224 13.1639 -1.7432 C.3 1 SAHS 0.0000 34008 10 C9 1.2450 6.9138 -1.1282 C.2 1 SAHS 1.0500 34009 11 C10 0.0859 5.1256 1.1960 C.3 1 SAHS 0.2300 34010 12 C11 -0.4086 3.8687 1.9192 C.3 1 SAHS 0.3691 34011 13 C12 -1.3630 3.2493 4.1342 C.2 1 SAHS 0.4400 34012 14 O1 1.2820 10.1338 -2.4383 O.2 1 SAHS -0.5700 34013 15 O2 -0.6371 13.0188 0.5962 O.3 1 SAHS -0.6800 34014 16 S1 -1.2502 6.3672 1.0483 S.3 1 SAHS -0.3310 34015 17 O3 0.5084 6.5384 -2.0833 O.3 1 SAHS -0.9000 34016 18 O4 2.3794 6.4887 -0.7591 O.2 1 SAHS -0.9000 34017 19 N2 -0.8749 4.1757 3.2679 N.3 1 SAHS -0.8191 34018 20 N3 -1.1772 1.9795 4.1303 N.2 1 SAHS -0.8500 34019 21 H1 -1.8266 9.3636 1.0483 H 1 SAHS 0.0000 34020 22 H2 -0.6789 9.0612 2.3795 H 1 SAHS 0.0000 34021 23 H3 0.7903 10.6161 1.4481 H 1 SAHS 0.0000 34022 24 H4 -1.2078 10.7985 -0.8977 H 1 SAHS 0.0000 34023 25 H5 1.2175 12.5789 -0.1553 H 1 SAHS 0.0000 34024 26 H6 0.0893 14.2340 -1.6450 H 1 SAHS 0.0000 34025 27 H7 0.4774 12.7665 -2.5670 H 1 SAHS 0.0000 34026 28 H8 -1.1804 13.0748 -2.0145 H 1 SAHS 0.0000 34027 29 H9 0.9265 5.5607 1.7472 H 1 SAHS 0.0000 34028 30 H10 0.4232 4.8300 0.2002 H 1 SAHS 0.0000 34029 31 H11 -1.2172 3.3963 1.3484 H 1 SAHS 0.0000 34030 32 H12 0.4190 3.1523 1.9739 H 1 SAHS 0.0000 34031 33 H13 -1.9803 3.7007 4.9298 H 1 SAHS 0.0600 34032 34 H14 -0.4134 13.9648 0.6368 H 1 SAHS 0.4000 34033 35 H15 -1.3266 5.0887 3.3085 H 1 SAHS 0.4000 34034 36 H16 -0.5656 1.7369 3.3483 H 1 SAHS 0.4000 34035@<TRIPOS>BOND 34036 1 1 2 1 34037 2 1 5 1 34038 3 1 7 am 34039 4 2 3 2 34040 5 2 10 1 34041 6 3 4 1 34042 7 3 16 1 34043 8 4 5 1 34044 9 4 21 1 34045 10 4 22 1 34046 11 5 6 1 34047 12 5 23 1 34048 13 6 7 1 34049 14 6 8 1 34050 15 6 24 1 34051 16 7 14 2 34052 17 8 9 1 34053 18 8 15 1 34054 19 8 25 1 34055 20 9 26 1 34056 21 9 27 1 34057 22 9 28 1 34058 23 10 17 1 34059 24 10 18 2 34060 25 11 12 1 34061 26 11 16 1 34062 27 11 29 1 34063 28 11 30 1 34064 29 12 19 1 34065 30 12 31 1 34066 31 12 32 1 34067 32 13 19 am 34068 33 13 20 2 34069 34 13 33 1 34070 35 15 34 1 34071 36 19 35 1 34072 37 20 36 1 34073@<TRIPOS>SUBSTRUCTURE 34074 1 SAHS 1 34075@<TRIPOS>COMMENT 34076COMMENT 6-(1-HYDROXYETHYL)-3-(2-(IMINIOMETHYLAMINO)ETHYLTHIO)-7-OXO 34077@<TRIPOS>MOLECULE 34078SAHSUP 34079 27 27 1 0 0 34080SMALL 34081USER_CHARGES 34082@<TRIPOS>ATOM 34083 1 C1 7.5494 7.9857 3.8546 C.2 1 SAHS -0.1790 34084 2 C2 6.9956 9.0591 3.1239 C.2 1 SAHS 0.1015 34085 3 C3 6.6913 8.8797 1.7613 C.2 1 SAHS -0.1500 34086 4 C4 6.9053 7.6554 1.1268 C.2 1 SAHS -0.1500 34087 5 C5 7.4305 6.5897 1.8448 C.2 1 SAHS -0.1500 34088 6 C6 7.7467 6.7544 3.1929 C.2 1 SAHS -0.1500 34089 7 C7 7.8979 8.0492 5.3171 C.2 1 SAHS 0.9790 34090 8 O1 8.2856 9.1570 5.8184 O.2 1 SAHS -0.9000 34091 9 O2 7.6399 7.0208 6.0237 O.3 1 SAHS -0.9000 34092 10 S1 6.6584 10.6981 3.7758 S.3 1 SAHS -0.3315 34093 11 C8 4.9855 10.4733 4.4800 C.3 1 SAHS 0.2300 34094 12 C9 4.8581 9.4672 5.6242 C.3 1 SAHS 0.4895 34095 13 C10 6.1034 8.8992 7.6912 C.2 1 SAHS 0.5588 34096 14 N1 5.9438 9.6047 6.5932 N.2 1 SAHS -0.7939 34097 15 N2 5.2418 8.0597 8.2185 N.3 1 SAHS -0.7544 34098 16 H1 6.2910 9.7041 1.1747 H 1 SAHS 0.1500 34099 17 H2 6.6689 7.5393 0.0729 H 1 SAHS 0.1500 34100 18 H3 7.6031 5.6320 1.3616 H 1 SAHS 0.1500 34101 19 H4 8.1588 5.9132 3.7514 H 1 SAHS 0.1500 34102 20 H5 4.2880 10.2145 3.6763 H 1 SAHS 0.0000 34103 21 H6 4.6878 11.4594 4.8533 H 1 SAHS 0.0000 34104 22 H7 4.8691 8.4440 5.2334 H 1 SAHS 0.0000 34105 23 H8 3.9023 9.6141 6.1389 H 1 SAHS 0.0000 34106 24 H9 7.0673 8.9888 8.1813 H 1 SAHS 0.1500 34107 25 H10 6.8550 9.9883 6.2576 H 1 SAHS 0.4500 34108 26 H11 5.5360 7.4996 9.0083 H 1 SAHS 0.4500 34109 27 H12 4.3847 7.8273 7.7457 H 1 SAHS 0.4500 34110@<TRIPOS>BOND 34111 1 1 7 1 34112 2 1 6 2 34113 3 1 2 1 34114 4 2 10 1 34115 5 2 3 2 34116 6 3 16 1 34117 7 3 4 1 34118 8 4 17 1 34119 9 4 5 2 34120 10 5 18 1 34121 11 5 6 1 34122 12 6 19 1 34123 13 7 9 1 34124 14 7 8 2 34125 15 10 11 1 34126 16 11 21 1 34127 17 11 20 1 34128 18 11 12 1 34129 19 12 23 1 34130 20 12 22 1 34131 21 12 14 1 34132 22 13 24 1 34133 23 13 15 am 34134 24 13 14 2 34135 25 14 25 1 34136 26 15 27 1 34137 27 15 26 1 34138@<TRIPOS>SUBSTRUCTURE 34139 1 SAHS 1 34140@<TRIPOS>COMMENT 34141COMMENT 2-(2-(IMINIOMETHYLAMINO)ETHYLTHIO)BENZOATE 34142@<TRIPOS>MOLECULE 34143SAKGUG 34144 35 39 1 0 0 34145SMALL 34146USER_CHARGES 34147@<TRIPOS>ATOM 34148 1 CL1 4.9050 12.6791 -0.7502 CL 1 UNCH -0.1400 34149 2 CL2 5.2604 15.4684 -2.3851 CL 1 UNCH -0.1400 34150 3 O1 6.0818 10.4890 -2.4639 O.2 1 UNCH -0.5700 34151 4 O2 6.6313 14.8016 -4.9917 O.2 1 UNCH -0.5700 34152 5 N1 10.2774 14.3512 -3.9127 N.1 1 UNCH -0.5571 34153 6 N2 9.8438 10.9479 -1.9179 N.1 1 UNCH -0.5571 34154 7 C1 7.9127 11.7788 -4.8679 C.3 1 UNCH 0.0640 34155 8 C2 6.7076 11.4069 -5.7643 C.2 1 UNCH -0.0320 34156 9 C3 5.3383 11.6462 -5.6538 C.2 1 UNCH -0.1500 34157 10 C4 4.4644 11.1776 -6.6431 C.2 1 UNCH -0.1500 34158 11 C5 4.9433 10.4690 -7.7480 C.2 1 UNCH -0.1500 34159 12 C6 6.3055 10.2170 -7.8819 C.2 1 UNCH -0.1500 34160 13 C7 7.1717 10.6829 -6.8987 C.2 1 UNCH 0.0000 34161 14 C8 8.6208 10.5394 -6.8285 C.2 1 UNCH 0.0000 34162 15 C9 9.4745 9.9053 -7.7247 C.2 1 UNCH -0.1500 34163 16 C10 10.8405 9.8906 -7.4528 C.2 1 UNCH -0.1500 34164 17 C11 11.3359 10.5039 -6.2987 C.2 1 UNCH -0.1500 34165 18 C12 10.4748 11.1416 -5.3980 C.2 1 UNCH -0.1500 34166 19 C13 9.1030 11.1692 -5.6492 C.2 1 UNCH -0.0320 34167 20 C14 7.8434 11.7850 -3.3473 C.3 1 UNCH 0.1050 34168 21 C15 6.5517 11.6031 -2.6402 C.2 1 UNCH 0.5556 34169 22 C16 5.9020 12.8483 -2.1481 C.2 1 UNCH 0.1544 34170 23 C17 6.0483 13.9968 -2.8213 C.2 1 UNCH 0.1544 34171 24 C18 6.8618 14.0371 -4.0669 C.2 1 UNCH 0.5556 34172 25 C19 8.0110 13.0997 -4.1179 C.3 1 UNCH 0.1050 34173 26 C20 8.9513 11.2903 -2.5731 C.1 1 UNCH 0.4521 34174 27 C21 9.2701 13.7925 -4.0396 C.1 1 UNCH 0.4521 34175 28 H1 4.8976 12.1868 -4.8273 H 1 UNCH 0.1500 34176 29 H2 3.3961 11.3667 -6.5528 H 1 UNCH 0.1500 34177 30 H3 4.2486 10.1135 -8.5056 H 1 UNCH 0.1500 34178 31 H4 6.6708 9.6660 -8.7426 H 1 UNCH 0.1500 34179 32 H5 9.0982 9.4268 -8.6229 H 1 UNCH 0.1500 34180 33 H6 11.5259 9.4004 -8.1403 H 1 UNCH 0.1500 34181 34 H7 12.4055 10.4858 -6.0971 H 1 UNCH 0.1500 34182 35 H8 10.9183 11.6002 -4.5192 H 1 UNCH 0.1500 34183@<TRIPOS>BOND 34184 1 1 22 1 34185 2 2 23 1 34186 3 3 21 2 34187 4 4 24 2 34188 5 5 27 3 34189 6 6 26 3 34190 7 7 8 1 34191 8 7 19 1 34192 9 7 20 1 34193 10 7 25 1 34194 11 8 9 2 34195 12 8 13 1 34196 13 9 10 1 34197 14 9 28 1 34198 15 10 11 2 34199 16 10 29 1 34200 17 11 12 1 34201 18 11 30 1 34202 19 12 13 2 34203 20 12 31 1 34204 21 13 14 1 34205 22 14 15 2 34206 23 14 19 1 34207 24 15 16 1 34208 25 15 32 1 34209 26 16 17 2 34210 27 16 33 1 34211 28 17 18 1 34212 29 17 34 1 34213 30 18 19 2 34214 31 18 35 1 34215 32 20 21 1 34216 33 20 25 1 34217 34 20 26 1 34218 35 21 22 1 34219 36 22 23 2 34220 37 23 24 1 34221 38 24 25 1 34222 39 25 27 1 34223@<TRIPOS>SUBSTRUCTURE 34224 1 UNCH 1 34225@<TRIPOS>COMMENT 34226COMMENT 3',4'-DICHLORO-1',6'-DICYANOSPIRO(FLUORENE-9,7'-(3')NORCARE 34227@<TRIPOS>MOLECULE 34228SALVEG 34229 29 30 1 0 0 34230SMALL 34231USER_CHARGES 34232@<TRIPOS>ATOM 34233 1 S1 1.5829 1.5740 -0.1310 S.2 1 SALV 0.3685 34234 2 O1 1.0851 2.7520 0.6489 O.2 1 SALV -0.5000 34235 3 O2 2.4235 -2.8789 0.2265 O.2 1 SALV -0.5700 34236 4 O3 -0.6690 -0.1875 -1.7699 O.2 1 SALV -0.5700 34237 5 N1 2.9058 0.8892 0.6292 N.3 1 SALV -0.6920 34238 6 N2 0.9231 -1.7005 -1.0593 N.3 1 SALV -0.4201 34239 7 C1 1.6838 -1.9223 0.0525 C.2 1 SALV 0.5690 34240 8 C2 1.3820 -0.8554 1.0797 C.3 1 SALV 0.0610 34241 9 C3 2.5691 -0.0955 1.6639 C.3 1 SALV 0.2700 34242 10 C4 0.5383 0.1460 0.2998 C.3 1 SALV 0.2545 34243 11 C5 0.1625 -0.5722 -0.9611 C.2 1 SALV 0.5690 34244 12 C6 0.8739 -2.6084 -2.1811 C.3 1 SALV 0.3001 34245 13 C7 3.7814 -0.9278 2.1404 C.3 1 SALV 0.0000 34246 14 C8 3.3712 -1.9327 3.2238 C.3 1 SALV 0.0000 34247 15 C9 4.9028 -0.0391 2.6979 C.3 1 SALV 0.0000 34248 16 H1 3.5523 1.5767 1.0181 H 1 SALV 0.3600 34249 17 H2 0.7798 -1.3257 1.8668 H 1 SALV 0.0000 34250 18 H3 2.1967 0.4679 2.5329 H 1 SALV 0.0000 34251 19 H4 -0.3472 0.4722 0.8518 H 1 SALV 0.0000 34252 20 H5 0.5079 -2.0969 -3.0752 H 1 SALV 0.0000 34253 21 H6 0.1925 -3.4267 -1.9299 H 1 SALV 0.0000 34254 22 H7 1.8682 -3.0240 -2.3678 H 1 SALV 0.0000 34255 23 H8 4.2059 -1.4829 1.2955 H 1 SALV 0.0000 34256 24 H9 4.2354 -2.5184 3.5560 H 1 SALV 0.0000 34257 25 H10 2.6209 -2.6403 2.8606 H 1 SALV 0.0000 34258 26 H11 2.9554 -1.4212 4.0988 H 1 SALV 0.0000 34259 27 H12 5.7233 -0.6498 3.0904 H 1 SALV 0.0000 34260 28 H13 4.5377 0.5980 3.5106 H 1 SALV 0.0000 34261 29 H14 5.3262 0.6050 1.9210 H 1 SALV 0.0000 34262@<TRIPOS>BOND 34263 1 1 2 2 34264 2 1 5 1 34265 3 1 10 1 34266 4 3 7 2 34267 5 4 11 2 34268 6 5 9 1 34269 7 5 16 1 34270 8 6 7 am 34271 9 6 11 am 34272 10 6 12 1 34273 11 7 8 1 34274 12 8 9 1 34275 13 8 10 1 34276 14 8 17 1 34277 15 9 13 1 34278 16 9 18 1 34279 17 10 11 1 34280 18 10 19 1 34281 19 12 20 1 34282 20 12 21 1 34283 21 12 22 1 34284 22 13 14 1 34285 23 13 15 1 34286 24 13 23 1 34287 25 14 24 1 34288 26 14 25 1 34289 27 14 26 1 34290 28 15 27 1 34291 29 15 28 1 34292 30 15 29 1 34293@<TRIPOS>SUBSTRUCTURE 34294 1 SALV 1 34295@<TRIPOS>COMMENT 34296COMMENT 4-ISOPROPYL-7-METHYL-6,8-DIOXO-2-THIA-3,7-DIAZABICYCLO(3.3. 34297@<TRIPOS>MOLECULE 34298SAMFUH 34299 18 18 1 0 0 34300SMALL 34301USER_CHARGES 34302@<TRIPOS>ATOM 34303 1 S1 11.5071 2.9850 1.9858 S.2 1 SAMF -0.7500 34304 2 S2 11.8567 0.5080 3.6302 S.3 1 SAMF -0.7500 34305 3 S3 10.9607 3.6677 5.3954 S.1 1 SAMF 0.8491 34306 4 C1 11.7733 2.2164 3.4896 C.2 1 SAMF 0.4270 34307 5 N1 12.1148 2.9289 4.5780 N.3 1 SAMF -0.4671 34308 6 O1 10.5135 4.9599 4.8663 O.2 1 SAMF -0.6500 34309 7 O2 11.2295 3.7316 6.8391 O.2 1 SAMF -0.6500 34310 8 C2 9.4305 2.6838 5.3682 C.2 1 SAMF -0.0090 34311 9 C3 8.4362 2.9782 4.4341 C.2 1 SAMF -0.1500 34312 10 C4 7.2478 2.2479 4.4448 C.2 1 SAMF -0.1500 34313 11 C5 7.0551 1.2395 5.3929 C.2 1 SAMF -0.1500 34314 12 C6 8.0511 0.9579 6.3319 C.2 1 SAMF -0.1500 34315 13 C7 9.2420 1.6845 6.3249 C.2 1 SAMF -0.1500 34316 14 H1 8.6109 3.7529 3.6921 H 1 SAMF 0.1500 34317 15 H2 6.4875 2.4589 3.7007 H 1 SAMF 0.1500 34318 16 H3 6.1370 0.6622 5.3881 H 1 SAMF 0.1500 34319 17 H4 7.9140 0.1647 7.0585 H 1 SAMF 0.1500 34320 18 H5 10.0344 1.4691 7.0352 H 1 SAMF 0.1500 34321@<TRIPOS>BOND 34322 1 1 4 2 34323 2 2 4 1 34324 3 3 8 1 34325 4 3 7 2 34326 5 3 6 2 34327 6 3 5 1 34328 7 4 5 1 34329 8 8 13 1 34330 9 8 9 2 34331 10 9 14 1 34332 11 9 10 1 34333 12 10 15 1 34334 13 10 11 2 34335 14 11 16 1 34336 15 11 12 1 34337 16 12 17 1 34338 17 12 13 2 34339 18 13 18 1 34340@<TRIPOS>SUBSTRUCTURE 34341 1 SAMF 1 34342@<TRIPOS>COMMENT 34343COMMENT DI-POTASSIUM N-PHENYLSULFONYL-DITHIOCARBIMATE DIHYDRATE 34344@<TRIPOS>MOLECULE 34345SAMXUZ 34346 33 33 1 0 0 34347SMALL 34348USER_CHARGES 34349@<TRIPOS>ATOM 34350 1 P1 5.7317 3.4201 0.7165 P 1 SAMX 1.3482 34351 2 S1 7.2309 4.2311 1.6818 S.2 1 SAMX -0.6773 34352 3 S2 4.5880 -0.5750 1.5608 S.2 1 SAMX -0.3800 34353 4 N1 5.0303 2.0992 1.5664 N.3 1 SAMX -0.6161 34354 5 N2 5.7411 1.0558 -0.3199 N.3 1 SAMX -0.4691 34355 6 N3 4.4427 4.3718 0.3013 N.3 1 SAMX -0.8079 34356 7 C1 5.1333 0.8777 0.9247 C.2 1 SAMX 0.5000 34357 8 C2 6.1399 2.3450 -0.6311 C.2 1 SAMX -0.0380 34358 9 C3 4.4898 2.2752 2.9038 C.3 1 SAMX 0.3001 34359 10 C4 5.9950 -0.0366 -1.2644 C.3 1 SAMX 0.3001 34360 11 C5 6.7547 2.7348 -1.7577 C.2 1 SAMX -0.3000 34361 12 C6 3.2050 3.8429 -0.2640 C.3 1 SAMX 0.2700 34362 13 C7 3.1330 4.0027 -1.7772 C.3 1 SAMX 0.0000 34363 14 C8 4.4190 5.8170 0.4964 C.3 1 SAMX 0.2700 34364 15 C9 3.9119 6.1951 1.8814 C.3 1 SAMX 0.0000 34365 16 H1 4.4111 3.3389 3.1372 H 1 SAMX 0.0000 34366 17 H2 5.1536 1.7908 3.6254 H 1 SAMX 0.0000 34367 18 H3 3.4931 1.8295 2.9636 H 1 SAMX 0.0000 34368 19 H4 5.6119 -0.9983 -0.9214 H 1 SAMX 0.0000 34369 20 H5 7.0756 -0.1361 -1.4108 H 1 SAMX 0.0000 34370 21 H6 5.5080 0.1943 -2.2176 H 1 SAMX 0.0000 34371 22 H7 7.0346 3.7763 -1.8919 H 1 SAMX 0.1500 34372 23 H8 7.0057 2.0580 -2.5649 H 1 SAMX 0.1500 34373 24 H9 3.0932 2.7805 -0.0267 H 1 SAMX 0.0000 34374 25 H10 2.3350 4.3291 0.1938 H 1 SAMX 0.0000 34375 26 H11 2.1871 3.5947 -2.1486 H 1 SAMX 0.0000 34376 27 H12 3.9425 3.4657 -2.2785 H 1 SAMX 0.0000 34377 28 H13 3.1809 5.0531 -2.0796 H 1 SAMX 0.0000 34378 29 H14 5.4180 6.2380 0.3418 H 1 SAMX 0.0000 34379 30 H15 3.7894 6.3100 -0.2538 H 1 SAMX 0.0000 34380 31 H16 3.9016 7.2846 1.9904 H 1 SAMX 0.0000 34381 32 H17 4.5487 5.7887 2.6722 H 1 SAMX 0.0000 34382 33 H18 2.8915 5.8341 2.0460 H 1 SAMX 0.0000 34383@<TRIPOS>BOND 34384 1 1 8 1 34385 2 1 6 1 34386 3 1 4 1 34387 4 1 2 2 34388 5 3 7 2 34389 6 4 9 1 34390 7 4 7 1 34391 8 5 10 1 34392 9 5 8 1 34393 10 5 7 1 34394 11 6 14 1 34395 12 6 12 1 34396 13 8 11 2 34397 14 9 18 1 34398 15 9 17 1 34399 16 9 16 1 34400 17 10 21 1 34401 18 10 20 1 34402 19 10 19 1 34403 20 11 23 1 34404 21 11 22 1 34405 22 12 25 1 34406 23 12 24 1 34407 24 12 13 1 34408 25 13 28 1 34409 26 13 27 1 34410 27 13 26 1 34411 28 14 30 1 34412 29 14 29 1 34413 30 14 15 1 34414 31 15 33 1 34415 32 15 32 1 34416 33 15 31 1 34417@<TRIPOS>SUBSTRUCTURE 34418 1 SAMX 1 34419@<TRIPOS>COMMENT 34420COMMENT 2-DIETHYLAMINO-1,4-DIMETHYL-3-METHYLENE-2-THIOXO-1,4,2-DIAZ 34421@<TRIPOS>MOLECULE 34422SANKEX10 34423 31 33 1 0 0 34424SMALL 34425USER_CHARGES 34426@<TRIPOS>ATOM 34427 1 N1 8.9813 3.9244 -1.1152 N.3 1 UNCH 0.3140 34428 2 N2 10.1262 4.6461 -1.2798 N.2 1 UNCH -0.7068 34429 3 C1 9.7208 5.9222 -1.1970 C.2 1 UNCH 0.1388 34430 4 C2 7.4416 7.1430 -0.7795 C.2 1 UNCH 0.6416 34431 5 C3 6.0257 6.7236 -0.5030 C.2 1 UNCH -0.1356 34432 6 C4 5.7062 5.4159 -0.4560 C.2 1 UNCH -0.0500 34433 7 N3 6.6125 4.3920 -0.6629 N.3 1 UNCH -0.5840 34434 8 C5 7.8987 4.7317 -0.9009 C.2 1 UNCH -0.0676 34435 9 C6 8.3445 6.0302 -0.9616 C.2 1 UNCH -0.0860 34436 10 O1 7.7685 8.3215 -0.8339 O.2 1 UNCH -0.5700 34437 11 C7 9.0011 2.4667 -1.1575 C.3 1 UNCH 0.5356 34438 12 C8 10.0890 1.8468 -2.0165 C.3 1 UNCH 0.0000 34439 13 C9 11.2510 1.7378 -1.0570 C.3 1 UNCH 0.2800 34440 14 C10 10.5529 1.4638 0.2733 C.3 1 UNCH 0.2800 34441 15 C11 11.2576 2.1320 1.4529 C.3 1 UNCH 0.2800 34442 16 O2 12.1093 0.6753 -1.4492 O.3 1 UNCH -0.6800 34443 17 O3 9.2036 1.9820 0.1866 O.3 1 UNCH -0.5600 34444 18 O4 10.5831 1.7998 2.6664 O.3 1 UNCH -0.6800 34445 19 H1 10.4478 6.7174 -1.3052 H 1 UNCH 0.1500 34446 20 H2 5.3071 7.5150 -0.3412 H 1 UNCH 0.1500 34447 21 H3 4.6935 5.0836 -0.2461 H 1 UNCH 0.1500 34448 22 H4 6.2844 3.4415 -0.5039 H 1 UNCH 0.4000 34449 23 H5 8.0126 2.1447 -1.5017 H 1 UNCH 0.0000 34450 24 H6 9.7833 0.8432 -2.3398 H 1 UNCH 0.0000 34451 25 H7 10.3295 2.4135 -2.9215 H 1 UNCH 0.0000 34452 26 H8 11.8352 2.6636 -1.0390 H 1 UNCH 0.0000 34453 27 H9 10.4632 0.3878 0.4653 H 1 UNCH 0.0000 34454 28 H10 11.2439 3.2228 1.3603 H 1 UNCH 0.0000 34455 29 H11 12.2949 1.7952 1.5370 H 1 UNCH 0.0000 34456 30 H12 12.9020 0.7069 -0.8848 H 1 UNCH 0.4000 34457 31 H13 9.6411 2.0027 2.5089 H 1 UNCH 0.4000 34458@<TRIPOS>BOND 34459 1 1 2 1 34460 2 1 8 1 34461 3 1 11 1 34462 4 2 3 2 34463 5 3 9 1 34464 6 3 19 1 34465 7 4 5 1 34466 8 4 9 1 34467 9 4 10 2 34468 10 5 6 2 34469 11 5 20 1 34470 12 6 7 1 34471 13 6 21 1 34472 14 7 8 1 34473 15 7 22 1 34474 16 8 9 2 34475 17 11 12 1 34476 18 11 17 1 34477 19 11 23 1 34478 20 12 13 1 34479 21 12 24 1 34480 22 12 25 1 34481 23 13 14 1 34482 24 13 16 1 34483 25 13 26 1 34484 26 14 15 1 34485 27 14 17 1 34486 28 14 27 1 34487 29 15 18 1 34488 30 15 28 1 34489 31 15 29 1 34490 32 16 30 1 34491 33 18 31 1 34492@<TRIPOS>SUBSTRUCTURE 34493 1 UNCH 1 34494@<TRIPOS>COMMENT 34495COMMENT 1-(2-DEOXY-BETA-D-ERYTHRO-PENTOFURANOSYL)-1H-PYRAZOLO(3,4-B 34496@<TRIPOS>MOLECULE 34497SAVDOI 34498 40 40 1 0 0 34499SMALL 34500USER_CHARGES 34501@<TRIPOS>ATOM 34502 1 S1 2.7071 5.4803 4.8785 S.2 1 SAVD 0.6040 34503 2 O1 2.8130 6.9758 4.8785 O.2 1 SAVD -0.5000 34504 3 C1 5.7257 4.8180 4.8785 C.3 1 SAVD 0.0000 34505 4 O2 3.6057 4.9272 3.6616 O.3 1 SAVD -0.3320 34506 5 C2 4.9685 5.3728 3.6309 C.3 1 SAVD 0.2800 34507 6 C3 5.5473 5.1070 2.1960 C.3 1 SAVD 0.0000 34508 7 C4 5.8432 3.2956 4.8785 C.3 1 SAVD 0.0000 34509 8 C5 4.9313 6.1640 1.2412 C.3 1 SAVD 0.0000 34510 9 C6 5.1651 3.7325 1.6097 C.3 1 SAVD 0.0000 34511 10 C7 7.0742 5.2819 2.1594 C.3 1 SAVD 0.0000 34512 11 H1 6.7380 5.2378 4.8785 H 1 SAVD 0.0000 34513 12 H2 4.9780 6.4687 3.7375 H 1 SAVD 0.0000 34514 13 H3 6.4126 2.9416 5.7383 H 1 SAVD 0.0000 34515 14 H4 4.8669 2.8025 4.8785 H 1 SAVD 0.0000 34516 15 H5 7.3697 6.2548 2.5679 H 1 SAVD 0.0000 34517 16 H6 7.4539 5.2263 1.1325 H 1 SAVD 0.0000 34518 17 H7 7.5875 4.5044 2.7329 H 1 SAVD 0.0000 34519 18 H8 5.5275 3.6376 0.5787 H 1 SAVD 0.0000 34520 19 H9 5.5928 2.8974 2.1641 H 1 SAVD 0.0000 34521 20 H10 4.0792 3.5916 1.5798 H 1 SAVD 0.0000 34522 21 H11 5.1932 7.1816 1.5529 H 1 SAVD 0.0000 34523 22 H12 3.8382 6.0920 1.2173 H 1 SAVD 0.0000 34524 23 H13 5.2945 6.0335 0.2151 H 1 SAVD 0.0000 34525 24 O2G 3.6057 4.9272 6.0954 O.3 1 SAVD -0.3320 34526 25 C2G 4.9685 5.3728 6.1262 C.3 1 SAVD 0.2800 34527 26 H3G 6.4126 2.9416 4.0186 H 1 SAVD 0.0000 34528 27 C3G 5.5473 5.1069 7.5610 C.3 1 SAVD 0.0000 34529 28 H2G 4.9780 6.4687 6.0195 H 1 SAVD 0.0000 34530 29 C5G 4.9313 6.1639 8.5159 C.3 1 SAVD 0.0000 34531 30 C6G 5.1651 3.7324 8.1473 C.3 1 SAVD 0.0000 34532 31 C7G 7.0742 5.2819 7.5976 C.3 1 SAVD 0.0000 34533 32 H11G 5.1932 7.1815 8.2041 H 1 SAVD 0.0000 34534 33 H12G 3.8382 6.0920 8.5397 H 1 SAVD 0.0000 34535 34 H13G 5.2945 6.0335 9.5419 H 1 SAVD 0.0000 34536 35 H8G 5.5275 3.6375 9.1783 H 1 SAVD 0.0000 34537 36 H9G 5.5928 2.8973 7.5929 H 1 SAVD 0.0000 34538 37 H10G 4.0792 3.5915 8.1772 H 1 SAVD 0.0000 34539 38 H5G 7.3697 6.2548 7.1892 H 1 SAVD 0.0000 34540 39 H6G 7.4539 5.2262 8.6245 H 1 SAVD 0.0000 34541 40 H7G 7.5875 4.5043 7.0241 H 1 SAVD 0.0000 34542@<TRIPOS>BOND 34543 1 1 24 1 34544 2 1 4 1 34545 3 1 2 2 34546 4 3 25 1 34547 5 3 11 1 34548 6 3 7 1 34549 7 3 5 1 34550 8 4 5 1 34551 9 5 12 1 34552 10 5 6 1 34553 11 6 10 1 34554 12 6 9 1 34555 13 6 8 1 34556 14 7 26 1 34557 15 7 14 1 34558 16 7 13 1 34559 17 8 23 1 34560 18 8 22 1 34561 19 8 21 1 34562 20 9 20 1 34563 21 9 19 1 34564 22 9 18 1 34565 23 10 17 1 34566 24 10 16 1 34567 25 10 15 1 34568 26 24 25 1 34569 27 25 28 1 34570 28 25 27 1 34571 29 27 31 1 34572 30 27 30 1 34573 31 27 29 1 34574 32 29 34 1 34575 33 29 33 1 34576 34 29 32 1 34577 35 30 37 1 34578 36 30 36 1 34579 37 30 35 1 34580 38 31 40 1 34581 39 31 39 1 34582 40 31 38 1 34583@<TRIPOS>SUBSTRUCTURE 34584 1 SAVD 1 34585@<TRIPOS>COMMENT 34586COMMENT TRANS,TRANS-4,6-DI-T-BUTYL-TRANS-5-METHYL-1,3,2-DIOXATHIANE 34587@<TRIPOS>MOLECULE 34588SAWKEG10 34589 21 22 1 0 0 34590SMALL 34591USER_CHARGES 34592@<TRIPOS>ATOM 34593 1 N1 1.4137 1.5396 0.3499 N.3 1 UNCH 0.7186 34594 2 N2 0.8584 0.9704 1.4133 N.2 1 UNCH -0.7068 34595 3 C1 0.9860 1.8764 2.4000 C.2 1 UNCH 0.2348 34596 4 C2 1.6455 3.0391 1.9096 C.2 1 UNCH -0.1500 34597 5 C3 1.9039 2.7814 0.5849 C.2 1 UNCH -0.3016 34598 6 N3 1.4729 0.8960 -0.8821 N.3 1 UNCH -0.8690 34599 7 C4 0.4857 1.6143 3.7566 C.2 1 UNCH 0.0540 34600 8 C5 -0.1454 0.3968 4.0591 C.2 1 UNCH -0.1500 34601 9 C6 -0.6257 0.1351 5.3454 C.2 1 UNCH -0.1500 34602 10 C7 -0.4818 1.0885 6.3496 C.2 1 UNCH -0.1500 34603 11 C8 0.1413 2.3018 6.0684 C.2 1 UNCH -0.1500 34604 12 C9 0.6221 2.5637 4.7809 C.2 1 UNCH -0.1500 34605 13 H1 1.8997 3.9427 2.4438 H 1 UNCH 0.1500 34606 14 H2 2.3823 3.3605 -0.1906 H 1 UNCH 0.1500 34607 15 H3 0.5251 0.6391 -1.1461 H 1 UNCH 0.3600 34608 16 H4 1.9421 0.0041 -0.7462 H 1 UNCH 0.3600 34609 17 H5 -0.2681 -0.3623 3.2887 H 1 UNCH 0.1500 34610 18 H6 -1.1110 -0.8137 5.5585 H 1 UNCH 0.1500 34611 19 H7 -0.8550 0.8858 7.3501 H 1 UNCH 0.1500 34612 20 H8 0.2545 3.0474 6.8514 H 1 UNCH 0.1500 34613 21 H9 1.1022 3.5208 4.5995 H 1 UNCH 0.1500 34614@<TRIPOS>BOND 34615 1 1 2 1 34616 2 1 5 1 34617 3 1 6 1 34618 4 2 3 2 34619 5 3 4 1 34620 6 3 7 1 34621 7 4 5 2 34622 8 4 13 1 34623 9 5 14 1 34624 10 6 15 1 34625 11 6 16 1 34626 12 7 8 2 34627 13 7 12 1 34628 14 8 9 1 34629 15 8 17 1 34630 16 9 10 2 34631 17 9 18 1 34632 18 10 11 1 34633 19 10 19 1 34634 20 11 12 2 34635 21 11 20 1 34636 22 12 21 1 34637@<TRIPOS>SUBSTRUCTURE 34638 1 UNCH 1 34639@<TRIPOS>COMMENT 34640COMMENT 1-AMINO-3-PHENYLPYRAZOLE 34641@<TRIPOS>MOLECULE 34642SEBPEU01 34643 25 26 1 0 0 34644SMALL 34645USER_CHARGES 34646@<TRIPOS>ATOM 34647 1 N1 4.9462 0.2508 3.5846 N.3 1 SEBP -0.7939 34648 2 C1 5.0163 0.3040 2.2681 C.2 1 SEBP 0.6038 34649 3 N2 6.2137 0.0141 1.7951 N.2 1 SEBP -0.7939 34650 4 C2 7.1340 -0.2888 2.9036 C.3 1 SEBP 0.4895 34651 5 C3 6.2481 -0.1231 4.1511 C.3 1 SEBP 0.4895 34652 6 C4 3.8797 0.6519 1.3798 C.3 1 SEBP 0.2485 34653 7 C5 2.5892 0.9528 2.1021 C.2 1 SEBP -0.1435 34654 8 C6 1.6890 -0.0790 2.4051 C.2 1 SEBP -0.1500 34655 9 C7 0.5233 0.1921 3.1220 C.2 1 SEBP -0.1500 34656 10 C8 0.2490 1.4911 3.5444 C.2 1 SEBP -0.1500 34657 11 C9 1.1376 2.5227 3.2488 C.2 1 SEBP -0.1500 34658 12 C10 2.3047 2.2569 2.5322 C.2 1 SEBP -0.1500 34659 13 H1 4.0753 0.4540 4.0699 H 1 SEBP 0.4500 34660 14 H2 6.4065 0.0175 0.7991 H 1 SEBP 0.4500 34661 15 H3 7.5084 -1.3104 2.7987 H 1 SEBP 0.0000 34662 16 H4 7.9649 0.4215 2.8929 H 1 SEBP 0.0000 34663 17 H5 6.1499 -1.0565 4.7117 H 1 SEBP 0.0000 34664 18 H6 6.6064 0.6755 4.8059 H 1 SEBP 0.0000 34665 19 H7 4.1586 1.5179 0.7658 H 1 SEBP 0.0000 34666 20 H8 3.7132 -0.1719 0.6739 H 1 SEBP 0.0000 34667 21 H9 1.8761 -1.1010 2.0802 H 1 SEBP 0.1500 34668 22 H10 -0.1806 -0.6074 3.3447 H 1 SEBP 0.1500 34669 23 H11 -0.6658 1.7023 4.0946 H 1 SEBP 0.1500 34670 24 H12 0.9120 3.5376 3.5702 H 1 SEBP 0.1500 34671 25 H13 2.9786 3.0818 2.3077 H 1 SEBP 0.1500 34672@<TRIPOS>BOND 34673 1 1 13 1 34674 2 1 5 1 34675 3 1 2 am 34676 4 2 6 1 34677 5 2 3 2 34678 6 3 14 1 34679 7 3 4 1 34680 8 4 16 1 34681 9 4 15 1 34682 10 4 5 1 34683 11 5 18 1 34684 12 5 17 1 34685 13 6 20 1 34686 14 6 19 1 34687 15 6 7 1 34688 16 7 12 1 34689 17 7 8 2 34690 18 8 21 1 34691 19 8 9 1 34692 20 9 22 1 34693 21 9 10 2 34694 22 10 23 1 34695 23 10 11 1 34696 24 11 24 1 34697 25 11 12 2 34698 26 12 25 1 34699@<TRIPOS>SUBSTRUCTURE 34700 1 SEBP 1 34701@<TRIPOS>COMMENT 34702COMMENT 2-BENZYL-2-IMIDAZOLINE CHLORIDE (PHARMACOLOGICAL ACTIVITITY 34703@<TRIPOS>MOLECULE 34704SECDAF 34705 35 37 1 0 0 34706SMALL 34707USER_CHARGES 34708@<TRIPOS>ATOM 34709 1 S1 2.0532 -1.0753 9.6642 S.1 1 CHGB 1.4470 34710 2 O1 3.1761 -1.6812 8.9657 O.2 1 CHGB -0.6500 34711 3 O2 1.5620 -1.6639 10.8932 O.2 1 CHGB -0.6500 34712 4 N1 0.8087 -0.8574 8.5533 N.3 1 CHGB -0.6847 34713 5 C1 1.2015 -0.5387 7.1695 C.3 1 CHGB 0.3557 34714 6 C2 -0.2711 -0.0495 9.0753 C.2 1 CHGB 0.2054 34715 7 C3 -0.0076 1.1397 9.7061 C.2 1 CHGB -0.1784 34716 8 C4 1.4531 1.5260 9.9040 C.2 1 CHGB 0.0284 34717 9 O3 -0.8819 1.9548 10.1399 O.3 1 CHGB -0.8500 34718 10 C5 1.8305 2.8735 10.0723 C.2 1 CHGB -0.1500 34719 11 C6 3.1625 3.2477 10.2934 C.2 1 CHGB -0.1500 34720 12 C7 4.1605 2.2792 10.3539 C.2 1 CHGB -0.1500 34721 13 C8 3.8231 0.9395 10.1924 C.2 1 CHGB -0.1500 34722 14 C9 2.4816 0.5881 9.9840 C.2 1 CHGB -0.0090 34723 15 C10 -1.6667 -0.6018 8.7604 C.2 1 CHGB 0.6156 34724 16 O4 -1.7868 -1.6007 8.0461 O.2 1 CHGB -0.5700 34725 17 N2 -2.7061 0.0972 9.3174 N.3 1 CHGB -0.5470 34726 18 C11 -4.0740 -0.1501 9.2540 C.2 1 CHGB 0.4270 34727 19 N3 -4.8527 0.7652 9.8750 N.2 1 CHGB -0.6200 34728 20 C12 -6.1894 0.5822 9.8550 C.2 1 CHGB 0.1600 34729 21 C13 -6.8121 -0.4861 9.2381 C.2 1 CHGB -0.1500 34730 22 C14 -6.0090 -1.4226 8.6050 C.2 1 CHGB -0.1500 34731 23 C15 -4.6236 -1.2545 8.6128 C.2 1 CHGB -0.1500 34732 24 H1 1.7979 -1.3546 6.7499 H 1 CHGB 0.0000 34733 25 H2 1.7726 0.3926 7.1120 H 1 CHGB 0.0000 34734 26 H3 0.3174 -0.4349 6.5312 H 1 CHGB 0.0000 34735 27 H4 1.0638 3.6467 10.0389 H 1 CHGB 0.1500 34736 28 H5 3.4059 4.2981 10.4231 H 1 CHGB 0.1500 34737 29 H6 5.1930 2.5680 10.5241 H 1 CHGB 0.1500 34738 30 H7 4.5926 0.1730 10.2235 H 1 CHGB 0.1500 34739 31 H8 -2.4229 0.9443 9.8278 H 1 CHGB 0.3700 34740 32 H9 -6.7620 1.3478 10.3690 H 1 CHGB 0.1500 34741 33 H10 -7.8902 -0.5857 9.2528 H 1 CHGB 0.1500 34742 34 H11 -6.4462 -2.2827 8.1080 H 1 CHGB 0.1500 34743 35 H12 -4.0046 -1.9948 8.1219 H 1 CHGB 0.1500 34744@<TRIPOS>BOND 34745 1 1 2 2 34746 2 1 3 2 34747 3 1 4 1 34748 4 1 14 1 34749 5 4 5 1 34750 6 4 6 1 34751 7 5 24 1 34752 8 5 25 1 34753 9 5 26 1 34754 10 6 7 2 34755 11 6 15 1 34756 12 7 8 1 34757 13 7 9 1 34758 14 8 10 2 34759 15 8 14 1 34760 16 10 11 1 34761 17 10 27 1 34762 18 11 12 2 34763 19 11 28 1 34764 20 12 13 1 34765 21 12 29 1 34766 22 13 14 2 34767 23 13 30 1 34768 24 15 16 2 34769 25 15 17 am 34770 26 17 18 am 34771 27 17 31 1 34772 28 18 19 2 34773 29 18 23 1 34774 30 19 20 1 34775 31 20 21 2 34776 32 20 32 1 34777 33 21 22 1 34778 34 21 33 1 34779 35 22 23 2 34780 36 22 34 1 34781 37 23 35 1 34782@<TRIPOS>SUBSTRUCTURE 34783 1 CHGB 1 34784@<TRIPOS>COMMENT 34785COMMENT 2-ETHANOLAMMONIUM N-(2-PYRIDYL)-2-METHYL-2H-1,2-BENZOTHIAZO 34786@<TRIPOS>MOLECULE 34787SEFRAW 34788 24 26 1 0 0 34789SMALL 34790USER_CHARGES 34791@<TRIPOS>ATOM 34792 1 S1 1.2063 1.4611 2.5331 S.3 1 SEFR -0.0800 34793 2 C1 -0.1470 0.7000 3.2430 C.2 1 SEFR 0.1660 34794 3 N1 -0.5874 -0.5141 2.8151 N.2 1 SEFR -0.5760 34795 4 C2 -1.6252 -0.9519 3.4494 C.2 1 SEFR 0.4500 34796 5 N2 -2.2633 -0.2908 4.4700 N.3 1 SEFR -0.4900 34797 6 C3 -1.8584 0.9399 4.9365 C.2 1 SEFR 0.7160 34798 7 C4 -0.6924 1.4667 4.2556 C.2 1 SEFR -0.0860 34799 8 C5 0.0158 2.6933 4.4575 C.2 1 SEFR -0.1810 34800 9 C6 -0.3013 3.7686 5.4547 C.3 1 SEFR 0.1810 34801 10 C7 0.8619 4.7612 5.6149 C.3 1 SEFR 0.0000 34802 11 C8 1.4558 5.1687 4.2590 C.3 1 SEFR 0.0000 34803 12 C9 2.0219 3.9585 3.4999 C.3 1 SEFR 0.1800 34804 13 C10 1.0660 2.8080 3.5649 C.2 1 SEFR -0.1400 34805 14 O1 -2.4522 1.5136 5.8436 O.2 1 SEFR -0.5700 34806 15 H1 -2.0807 -1.9232 3.1993 H 1 SEFR 0.0600 34807 16 H2 -3.0731 -0.6893 4.9200 H 1 SEFR 0.3700 34808 17 H3 -1.1937 4.3076 5.1133 H 1 SEFR 0.0000 34809 18 H4 -0.5335 3.3303 6.4315 H 1 SEFR 0.0000 34810 19 H9 2.2272 4.2438 2.4619 H 1 SEFR 0.0000 34811 20 H10 2.9727 3.6563 3.9560 H 1 SEFR 0.0000 34812 21 H5 0.5121 5.6492 6.1533 H 1 SEFR 0.0000 34813 22 H6 1.6504 4.3054 6.2278 H 1 SEFR 0.0000 34814 23 H7 0.6744 5.6486 3.6557 H 1 SEFR 0.0000 34815 24 H8 2.2484 5.9112 4.4050 H 1 SEFR 0.0000 34816@<TRIPOS>BOND 34817 1 1 13 1 34818 2 1 2 1 34819 3 2 7 2 34820 4 2 3 1 34821 5 3 4 2 34822 6 4 15 1 34823 7 4 5 am 34824 8 5 16 1 34825 9 5 6 am 34826 10 6 14 2 34827 11 6 7 1 34828 12 7 8 1 34829 13 8 13 2 34830 14 8 9 1 34831 15 9 18 1 34832 16 9 17 1 34833 17 9 10 1 34834 18 10 22 1 34835 19 10 21 1 34836 20 10 11 1 34837 21 11 24 1 34838 22 11 23 1 34839 23 11 12 1 34840 24 12 20 1 34841 25 12 19 1 34842 26 12 13 1 34843@<TRIPOS>SUBSTRUCTURE 34844 1 SEFR 1 34845@<TRIPOS>COMMENT 34846COMMENT 4-OXO-5,6,7,8-TETRAHYDRO-3H-BENZOTHIENO(2,3-D)PYRIMIDINE 34847@<TRIPOS>MOLECULE 34848SEFYIL 34849 32 31 1 0 0 34850SMALL 34851USER_CHARGES 34852@<TRIPOS>ATOM 34853 1 S1 -1.1063 1.3545 1.3639 S.2 1 SEFY -0.6773 34854 2 S2 1.3547 5.3162 4.3675 S.2 1 SEFY -0.3800 34855 3 P1 0.6315 2.1731 1.6032 P 1 SEFY 1.4757 34856 4 O1 1.1916 2.9654 0.3115 O.3 1 SEFY -0.5512 34857 5 O2 1.8560 1.1658 1.9148 O.3 1 SEFY -0.5512 34858 6 N1 0.6890 3.3138 2.8370 N.3 1 SEFY -0.6860 34859 7 C1 1.6456 4.2252 3.1329 C.2 1 SEFY 0.3790 34860 8 C2 2.9288 4.2661 2.3470 C.3 1 SEFY 0.0610 34861 9 C3 1.5252 2.2374 -0.8644 C.3 1 SEFY 0.2800 34862 10 C4 3.0266 2.3510 -1.0858 C.3 1 SEFY 0.0000 34863 11 C5 0.7522 2.8388 -2.0287 C.3 1 SEFY 0.0000 34864 12 C6 1.8174 0.3359 3.0692 C.3 1 SEFY 0.2800 34865 13 C7 3.0454 0.6391 3.9159 C.3 1 SEFY 0.0000 34866 14 C8 1.8170 -1.1160 2.6129 C.3 1 SEFY 0.0000 34867 15 H1 -0.1638 3.3904 3.3738 H 1 SEFY 0.3700 34868 16 H2 3.7380 4.7219 2.9265 H 1 SEFY 0.0000 34869 17 H3 2.7767 4.8598 1.4402 H 1 SEFY 0.0000 34870 18 H4 3.2537 3.2642 2.0624 H 1 SEFY 0.0000 34871 19 H5 1.2559 1.1810 -0.7572 H 1 SEFY 0.0000 34872 20 H6 3.3353 3.3996 -1.1603 H 1 SEFY 0.0000 34873 21 H7 3.3352 1.8279 -1.9959 H 1 SEFY 0.0000 34874 22 H8 3.5723 1.9234 -0.2380 H 1 SEFY 0.0000 34875 23 H9 0.9830 3.9034 -2.1464 H 1 SEFY 0.0000 34876 24 H10 0.9817 2.3242 -2.9667 H 1 SEFY 0.0000 34877 25 H11 -0.3259 2.7702 -1.8490 H 1 SEFY 0.0000 34878 26 H12 0.9175 0.5356 3.6610 H 1 SEFY 0.0000 34879 27 H13 3.0852 -0.0008 4.8026 H 1 SEFY 0.0000 34880 28 H14 3.9661 0.4995 3.3387 H 1 SEFY 0.0000 34881 29 H15 3.0365 1.6833 4.2443 H 1 SEFY 0.0000 34882 30 H16 1.8034 -1.8008 3.4662 H 1 SEFY 0.0000 34883 31 H17 0.9429 -1.3236 1.9873 H 1 SEFY 0.0000 34884 32 H18 2.6987 -1.3355 2.0005 H 1 SEFY 0.0000 34885@<TRIPOS>BOND 34886 1 1 3 2 34887 2 2 7 2 34888 3 3 6 1 34889 4 3 5 1 34890 5 3 4 1 34891 6 4 9 1 34892 7 5 12 1 34893 8 6 15 1 34894 9 6 7 1 34895 10 7 8 1 34896 11 8 18 1 34897 12 8 17 1 34898 13 8 16 1 34899 14 9 19 1 34900 15 9 11 1 34901 16 9 10 1 34902 17 10 22 1 34903 18 10 21 1 34904 19 10 20 1 34905 20 11 25 1 34906 21 11 24 1 34907 22 11 23 1 34908 23 12 26 1 34909 24 12 14 1 34910 25 12 13 1 34911 26 13 29 1 34912 27 13 28 1 34913 28 13 27 1 34914 29 14 32 1 34915 30 14 31 1 34916 31 14 30 1 34917@<TRIPOS>SUBSTRUCTURE 34918 1 SEFY 1 34919@<TRIPOS>COMMENT 34920COMMENT N-(DI-ISOPROPOXYTHIOPHOSPHORYL)THIOACETAMIDE 34921@<TRIPOS>MOLECULE 34922SEGFIT 34923 23 23 1 0 0 34924SMALL 34925USER_CHARGES 34926@<TRIPOS>ATOM 34927 1 S1 0.9264 2.3261 1.7449 S.2 1 SEGF -0.3800 34928 2 O1 2.6482 -2.8412 -1.7960 O.3 1 SEGF -0.9000 34929 3 O2 4.4051 -3.7069 -0.6428 O.2 1 SEGF -0.9000 34930 4 N1 2.5195 -0.7631 -0.0586 N.2 1 SEGF -0.5120 34931 5 N2 2.3200 0.2369 0.8533 N.3 1 SEGF -0.3680 34932 6 N3 0.8009 1.1314 -0.6139 N.3 1 SEGF -0.8000 34933 7 C1 1.3634 1.1869 0.6194 C.2 1 SEGF 0.5000 34934 8 C2 3.4315 -1.6755 0.1719 C.2 1 SEGF 0.2168 34935 9 C3 3.4983 -2.8391 -0.8503 C.2 1 SEGF 0.9470 34936 10 C4 4.3735 -1.6452 1.3222 C.2 1 SEGF 0.0862 34937 11 C5 5.2339 -0.5532 1.4836 C.2 1 SEGF -0.1500 34938 12 C6 6.0921 -0.5040 2.5822 C.2 1 SEGF -0.1500 34939 13 C7 6.0936 -1.5455 3.5119 C.2 1 SEGF -0.1500 34940 14 C8 5.2424 -2.6396 3.3424 C.2 1 SEGF -0.1500 34941 15 C9 4.3804 -2.6916 2.2463 C.2 1 SEGF -0.1500 34942 16 H1 2.7431 0.1747 1.7718 H 1 SEGF 0.3700 34943 17 H2 1.0194 0.2721 -1.1199 H 1 SEGF 0.3700 34944 18 H3 -0.0402 1.6408 -0.8272 H 1 SEGF 0.3700 34945 19 H4 5.2359 0.2479 0.7483 H 1 SEGF 0.1500 34946 20 H5 6.7642 0.3402 2.7063 H 1 SEGF 0.1500 34947 21 H6 6.7690 -1.5126 4.3623 H 1 SEGF 0.1500 34948 22 H7 5.2570 -3.4604 4.0538 H 1 SEGF 0.1500 34949 23 H8 3.7314 -3.5518 2.0988 H 1 SEGF 0.1500 34950@<TRIPOS>BOND 34951 1 1 7 2 34952 2 2 9 1 34953 3 3 9 2 34954 4 4 5 1 34955 5 4 8 2 34956 6 5 7 1 34957 7 5 16 1 34958 8 6 7 1 34959 9 6 17 1 34960 10 6 18 1 34961 11 8 9 1 34962 12 8 10 1 34963 13 10 11 2 34964 14 10 15 1 34965 15 11 12 1 34966 16 11 19 1 34967 17 12 13 2 34968 18 12 20 1 34969 19 13 14 1 34970 20 13 21 1 34971 21 14 15 2 34972 22 14 22 1 34973 23 15 23 1 34974@<TRIPOS>SUBSTRUCTURE 34975 1 SEGF 1 34976@<TRIPOS>COMMENT 34977COMMENT BENZOYLFORMIC ACID THIOSEMICARBAZONE 34978@<TRIPOS>MOLECULE 34979SEGJAP 34980 30 32 1 0 0 34981SMALL 34982USER_CHARGES 34983@<TRIPOS>ATOM 34984 1 SI1 7.4841 0.8635 5.3462 SI 1 SEGJ 1.3350 34985 2 CL1 9.3906 1.2679 4.7475 CL 1 SEGJ -0.3701 34986 3 CL2 6.4039 2.5801 5.1457 CL 1 SEGJ -0.3701 34987 4 O1 7.4951 0.3887 6.9352 O.3 1 SEGJ -0.3799 34988 5 O2 6.8725 -0.2768 4.3312 O.3 1 SEGJ -0.3799 34989 6 C1 7.5761 1.1162 8.0913 C.2 1 SEGJ 0.0825 34990 7 C2 8.7013 1.9136 8.3372 C.2 1 SEGJ -0.1500 34991 8 C3 8.7986 2.6540 9.5160 C.2 1 SEGJ -0.1500 34992 9 C4 7.7798 2.5930 10.4611 C.2 1 SEGJ -0.1500 34993 10 C5 6.6692 1.7815 10.2317 C.2 1 SEGJ -0.1500 34994 11 C6 5.7328 -1.0295 4.2572 C.2 1 SEGJ 0.0825 34995 12 H1 9.5237 1.9625 7.6290 H 1 SEGJ 0.1500 34996 13 H2 9.6732 3.2742 9.6978 H 1 SEGJ 0.1500 34997 14 H3 7.8524 3.1689 11.3804 H 1 SEGJ 0.1500 34998 15 H4 5.8821 1.7315 10.9811 H 1 SEGJ 0.1500 34999 16 C6B 6.5616 1.0295 9.0552 C.2 1 SEGJ 0.0825 35000 17 C1B 4.7183 -1.1162 5.2210 C.2 1 SEGJ 0.0825 35001 18 C5B 5.6252 -1.7815 3.0807 C.2 1 SEGJ -0.1500 35002 19 O2B 5.4219 0.2768 8.9812 O.3 1 SEGJ -0.3799 35003 20 O1B 4.7993 -0.3887 6.3772 O.3 1 SEGJ -0.3799 35004 21 C2B 3.5931 -1.9135 4.9751 C.2 1 SEGJ -0.1500 35005 22 C4B 4.5146 -2.5930 2.8512 C.2 1 SEGJ -0.1500 35006 23 H4B 6.4123 -1.7315 2.3313 H 1 SEGJ 0.1500 35007 24 SI1B 4.8103 -0.8635 7.9662 SI 1 SEGJ 1.3350 35008 25 C3B 3.4958 -2.6540 3.7964 C.2 1 SEGJ -0.1500 35009 26 H1B 2.7707 -1.9624 5.6834 H 1 SEGJ 0.1500 35010 27 H3B 4.4419 -3.1688 1.9319 H 1 SEGJ 0.1500 35011 28 CL1B 2.9038 -1.2679 8.5649 CL 1 SEGJ -0.3701 35012 29 CL2B 5.8905 -2.5801 8.1667 CL 1 SEGJ -0.3701 35013 30 H2B 2.6211 -3.2741 3.6146 H 1 SEGJ 0.1500 35014@<TRIPOS>BOND 35015 1 1 2 1 35016 2 1 3 1 35017 3 1 4 1 35018 4 1 5 1 35019 5 4 6 1 35020 6 5 11 1 35021 7 6 7 2 35022 8 6 16 1 35023 9 7 8 1 35024 10 7 12 1 35025 11 8 9 2 35026 12 8 13 1 35027 13 9 10 1 35028 14 9 14 1 35029 15 10 15 1 35030 16 10 16 2 35031 17 11 17 2 35032 18 11 18 1 35033 19 16 19 1 35034 20 17 20 1 35035 21 17 21 1 35036 22 18 22 2 35037 23 18 23 1 35038 24 19 24 1 35039 25 20 24 1 35040 26 21 25 2 35041 27 21 26 1 35042 28 22 25 1 35043 29 22 27 1 35044 30 24 28 1 35045 31 24 29 1 35046 32 25 30 1 35047@<TRIPOS>SUBSTRUCTURE 35048 1 SEGJ 1 35049@<TRIPOS>COMMENT 35050COMMENT 4,5.9,10-DIBENZO-2,2,7,7-TETRACHLORO-1,3,6,8-TETRAOXA-2,7-D 35051@<TRIPOS>MOLECULE 35052SEGLAR 35053 19 19 1 0 0 35054SMALL 35055USER_CHARGES 35056@<TRIPOS>ATOM 35057 1 S1 1.1177 0.8001 3.7034 S.1 1 SEGL 1.4470 35058 2 O1 1.5607 0.0291 4.8452 O.2 1 SEGL -0.6500 35059 3 O2 0.4949 0.1753 2.5540 O.2 1 SEGL -0.6500 35060 4 N1 0.0175 1.9864 4.3317 N.3 1 SEGL -0.6310 35061 5 N2 -1.3287 1.5417 4.1549 N.3 1 SEGL -0.6470 35062 6 C1 2.4442 1.8236 3.1353 C.2 1 SEGL -0.0090 35063 7 C2 2.2440 2.6350 2.0143 C.2 1 SEGL -0.1500 35064 8 C3 3.2875 3.4374 1.5538 C.2 1 SEGL -0.1500 35065 9 C4 4.5209 3.4220 2.2078 C.2 1 SEGL -0.1500 35066 10 C5 4.7174 2.6035 3.3220 C.2 1 SEGL -0.1500 35067 11 C6 3.6788 1.7979 3.7896 C.2 1 SEGL -0.1500 35068 12 H1 0.2287 2.1348 5.3280 H 1 SEGL 0.4200 35069 13 H2 -1.4239 0.6103 4.5793 H 1 SEGL 0.3600 35070 14 H4 1.2848 2.6451 1.5013 H 1 SEGL 0.1500 35071 15 H5 3.1418 4.0733 0.6838 H 1 SEGL 0.1500 35072 16 H6 5.3336 4.0473 1.8452 H 1 SEGL 0.1500 35073 17 H7 5.6826 2.5920 3.8229 H 1 SEGL 0.1500 35074 18 H8 3.8425 1.1579 4.6536 H 1 SEGL 0.1500 35075 19 H3 -1.4552 1.3618 3.1482 H 1 SEGL 0.3600 35076@<TRIPOS>BOND 35077 1 1 6 1 35078 2 1 4 1 35079 3 1 3 2 35080 4 1 2 2 35081 5 4 12 1 35082 6 4 5 1 35083 7 5 19 1 35084 8 5 13 1 35085 9 6 11 1 35086 10 6 7 2 35087 11 7 14 1 35088 12 7 8 1 35089 13 8 15 1 35090 14 8 9 2 35091 15 9 16 1 35092 16 9 10 1 35093 17 10 17 1 35094 18 10 11 2 35095 19 11 18 1 35096@<TRIPOS>SUBSTRUCTURE 35097 1 SEGL 1 35098@<TRIPOS>COMMENT 35099COMMENT BENZENESULFINOHYDRAZIDE 35100@<TRIPOS>MOLECULE 35101SEGNEX 35102 16 15 1 0 0 35103SMALL 35104USER_CHARGES 35105@<TRIPOS>ATOM 35106 1 S1 1.3162 2.2109 6.7174 S.2 1 CHGB -0.3800 35107 2 O1 -2.7118 2.8412 8.4744 O.2 1 CHGB -0.9000 35108 3 O2 -4.3832 2.0472 9.8118 O.3 1 CHGB -0.9000 35109 4 O3 -4.2688 -0.0210 11.0537 O.3 1 CHGB -0.6500 35110 5 O4 -2.4120 -1.2903 10.9439 O.2 1 CHGB -0.5700 35111 6 N1 -0.7007 1.3564 8.2539 N.3 1 CHGB -0.3680 35112 7 N2 -1.2572 0.4626 9.1337 N.2 1 CHGB -0.5120 35113 8 N3 1.1277 -0.0220 8.1060 N.3 1 CHGB -0.8000 35114 9 C1 0.5457 1.1471 7.7322 C.2 1 CHGB 0.5000 35115 10 C2 -2.4466 0.7367 9.6197 C.2 1 CHGB 0.3030 35116 11 C3 -3.2352 1.9898 9.2592 C.2 1 CHGB 0.9470 35117 12 C4 -3.0318 -0.2947 10.6020 C.2 1 CHGB 0.7200 35118 13 H1 -1.2305 2.2174 8.0311 H 1 CHGB 0.3700 35119 14 H2 0.6378 -0.5240 8.8400 H 1 CHGB 0.3700 35120 15 H3 2.0936 -0.2130 7.8974 H 1 CHGB 0.3700 35121 16 H4 -4.6061 0.8468 10.6722 H 1 CHGB 0.5000 35122@<TRIPOS>BOND 35123 1 1 9 2 35124 2 2 11 2 35125 3 3 11 1 35126 4 4 12 1 35127 5 4 16 1 35128 6 5 12 2 35129 7 6 7 1 35130 8 6 9 1 35131 9 6 13 1 35132 10 7 10 2 35133 11 8 9 1 35134 12 8 14 1 35135 13 8 15 1 35136 14 10 11 1 35137 15 10 12 1 35138@<TRIPOS>SUBSTRUCTURE 35139 1 CHGB 1 35140@<TRIPOS>COMMENT 35141COMMENT SODIUM 2-OXOPROPANE-1,3-DIOIC ACID THIOSEMICARBAZONE MONOHY 35142@<TRIPOS>MOLECULE 35143SEGWEG 35144 16 17 1 0 0 35145SMALL 35146USER_CHARGES 35147@<TRIPOS>ATOM 35148 1 I1 -0.0457 0.0000 -0.0477 I 1 SEGW -0.1890 35149 2 CL1 5.6405 0.0000 2.8481 CL 1 SEGW -0.2900 35150 3 CL2 3.9502 1.4522 4.7108 CL 1 SEGW -0.2900 35151 4 C1 2.9691 0.0000 2.6882 C.3 1 SEGW 0.0000 35152 5 C2 1.4051 0.0000 2.9162 C.3 1 SEGW 0.0000 35153 6 C3 1.5118 0.0000 1.3657 C.3 1 SEGW 0.1890 35154 7 C4 2.6347 1.0564 1.5612 C.3 1 SEGW 0.0000 35155 8 C5 4.0700 0.0000 3.6873 C.3 1 SEGW 0.8700 35156 9 H1 0.9739 0.8908 3.3865 H 1 SEGW 0.0000 35157 10 H2 2.3283 2.0544 1.8940 H 1 SEGW 0.0000 35158 11 H3 3.3652 1.1636 0.7514 H 1 SEGW 0.0000 35159 12 C4B 2.6347 -1.0564 1.5612 C.3 1 SEGW 0.0000 35160 13 H1B 0.9739 -0.8908 3.3865 H 1 SEGW 0.0000 35161 14 CL2B 3.9502 -1.4522 4.7108 CL 1 SEGW -0.2900 35162 15 H2B 2.3283 -2.0544 1.8940 H 1 SEGW 0.0000 35163 16 H3B 3.3652 -1.1636 0.7514 H 1 SEGW 0.0000 35164@<TRIPOS>BOND 35165 1 1 6 1 35166 2 2 8 1 35167 3 3 8 1 35168 4 4 5 1 35169 5 4 7 1 35170 6 4 8 1 35171 7 4 12 1 35172 8 5 6 1 35173 9 5 9 1 35174 10 5 13 1 35175 11 6 7 1 35176 12 6 12 1 35177 13 7 10 1 35178 14 7 11 1 35179 15 8 14 1 35180 16 12 15 1 35181 17 12 16 1 35182@<TRIPOS>SUBSTRUCTURE 35183 1 SEGW 1 35184@<TRIPOS>COMMENT 35185COMMENT 3-IODO-1-TRICHLOROMETHYLBICYCLO(1.1.1)PENTANE 35186@<TRIPOS>MOLECULE 35187SEHBEM 35188 31 31 1 0 0 35189SMALL 35190USER_CHARGES 35191@<TRIPOS>ATOM 35192 1 O1 -0.6848 0.2399 7.3460 O.3 1 UNCH -0.5325 35193 2 O2 1.3133 0.6121 8.8107 O.3 1 UNCH -0.7500 35194 3 N1 0.9778 1.6168 9.6909 N.3 1 UNCH -0.0180 35195 4 C1 -1.7101 0.7791 8.0746 C.2 1 UNCH 0.0825 35196 5 C2 -1.4920 1.8378 8.9665 C.2 1 UNCH -0.1435 35197 6 C3 -2.5893 2.3371 9.6914 C.2 1 UNCH -0.1500 35198 7 C4 -3.8695 1.7896 9.5390 C.2 1 UNCH -0.1435 35199 8 C5 -4.0614 0.7505 8.6218 C.2 1 UNCH -0.1500 35200 9 C6 -2.9876 0.2369 7.8831 C.2 1 UNCH -0.1435 35201 10 C7 -0.1414 2.4910 9.1340 C.3 1 UNCH 0.3995 35202 11 C8 2.1982 2.4749 9.8992 C.3 1 UNCH 0.2560 35203 12 C9 0.5753 1.0165 11.0124 C.3 1 UNCH 0.2560 35204 13 C10 -5.0352 2.3555 10.2955 C.3 1 UNCH 0.1435 35205 14 C11 -3.2055 -0.8868 6.9103 C.3 1 UNCH 0.1435 35206 15 H3 0.1592 0.3254 7.8662 H 1 UNCH 0.4500 35207 16 H4 -2.4528 3.1696 10.3792 H 1 UNCH 0.1500 35208 17 H5 -5.0575 0.3358 8.4796 H 1 UNCH 0.1500 35209 18 H6 -0.2077 3.3503 9.8126 H 1 UNCH 0.0000 35210 19 H7 0.2144 2.8552 8.1621 H 1 UNCH 0.0000 35211 20 H8 2.4677 2.9056 8.9310 H 1 UNCH 0.0000 35212 21 H9 2.9999 1.8278 10.2659 H 1 UNCH 0.0000 35213 22 H10 1.9521 3.2518 10.6275 H 1 UNCH 0.0000 35214 23 H11 -0.2460 0.3186 10.8344 H 1 UNCH 0.0000 35215 24 H12 1.4416 0.4768 11.4051 H 1 UNCH 0.0000 35216 25 H13 0.2789 1.8296 11.6797 H 1 UNCH 0.0000 35217 26 H14 -5.7885 1.5841 10.4870 H 1 UNCH 0.0000 35218 27 H15 -5.4955 3.1658 9.7220 H 1 UNCH 0.0000 35219 28 H16 -4.7169 2.7460 11.2679 H 1 UNCH 0.0000 35220 29 H17 -2.8964 -0.5843 5.9045 H 1 UNCH 0.0000 35221 30 H18 -4.2609 -1.1743 6.8589 H 1 UNCH 0.0000 35222 31 H19 -2.6344 -1.7691 7.2167 H 1 UNCH 0.0000 35223@<TRIPOS>BOND 35224 1 1 4 1 35225 2 1 15 1 35226 3 2 3 1 35227 4 3 10 1 35228 5 3 11 1 35229 6 3 12 1 35230 7 4 5 1 35231 8 4 9 2 35232 9 5 6 2 35233 10 5 10 1 35234 11 6 7 1 35235 12 6 16 1 35236 13 7 8 2 35237 14 7 13 1 35238 15 8 9 1 35239 16 8 17 1 35240 17 9 14 1 35241 18 10 18 1 35242 19 10 19 1 35243 20 11 20 1 35244 21 11 21 1 35245 22 11 22 1 35246 23 12 23 1 35247 24 12 24 1 35248 25 12 25 1 35249 26 13 26 1 35250 27 13 27 1 35251 28 13 28 1 35252 29 14 29 1 35253 30 14 30 1 35254 31 14 31 1 35255@<TRIPOS>SUBSTRUCTURE 35256 1 UNCH 1 35257@<TRIPOS>COMMENT 35258COMMENT 2-(N,N-DIMETHYLAMINO-N-OXYMETHYL)-4,6-DIMETHYLPHENOL MONOHY 35259@<TRIPOS>MOLECULE 35260SEJDAM 35261 27 30 1 0 0 35262SMALL 35263USER_CHARGES 35264@<TRIPOS>ATOM 35265 1 C1 3.2943 1.4668 7.4347 C.2 1 SEJD -0.1730 35266 2 C2 2.3937 0.5200 6.6912 C.3 1 SEJD 0.0710 35267 3 C3 3.0004 0.9190 5.4352 C.2 1 SEJD 0.5700 35268 4 C4 3.8938 1.8467 6.1094 C.3 1 SEJD 0.0710 35269 5 C5 1.9752 -0.8701 7.0260 C.3 1 SEJD -0.2000 35270 6 C6 0.9427 0.2222 6.8553 C.3 1 SEJD -0.2000 35271 7 C7 4.2834 3.1738 5.5573 C.3 1 SEJD -0.2000 35272 8 C8 5.3064 2.0654 5.6902 C.3 1 SEJD -0.2000 35273 9 C9 3.4396 1.7767 8.7236 C.2 1 SEJD -0.0928 35274 10 C10 4.4068 2.7901 9.1920 C.2 1 SEJD 0.7056 35275 11 C11 2.7058 1.2719 9.9043 C.3 1 SEJD 0.1382 35276 12 C12 2.8702 2.4355 10.8471 C.3 1 SEJD 0.2800 35277 13 O1 2.8228 0.6007 4.2756 O.2 1 SEJD -0.5700 35278 14 O2 5.3224 3.2971 8.5759 O.2 1 SEJD -0.5700 35279 15 O3 4.1083 3.0570 10.4976 O.3 1 SEJD -0.4300 35280 16 H1 2.1600 -1.2421 8.0259 H 1 SEJD 0.1000 35281 17 H2 2.0438 -1.6250 6.2499 H 1 SEJD 0.1000 35282 18 H3 0.4295 0.5811 7.7375 H 1 SEJD 0.1000 35283 19 H4 0.3233 0.1930 5.9647 H 1 SEJD 0.1000 35284 20 H5 3.9523 3.4346 4.5584 H 1 SEJD 0.1000 35285 21 H6 4.3712 4.0174 6.2312 H 1 SEJD 0.1000 35286 22 H7 5.6539 1.5912 4.7790 H 1 SEJD 0.1000 35287 23 H8 6.0701 2.1718 6.4506 H 1 SEJD 0.1000 35288 24 H10 2.9079 2.1083 11.8906 H 1 SEJD 0.0000 35289 25 H11 1.6556 1.0312 9.7282 H 1 SEJD 0.0000 35290 26 H12 3.2121 0.3832 10.2975 H 1 SEJD 0.0000 35291 27 H9 2.0672 3.1744 10.7432 H 1 SEJD 0.0000 35292@<TRIPOS>BOND 35293 1 1 9 2 35294 2 1 4 1 35295 3 1 2 1 35296 4 2 6 1 35297 5 2 5 1 35298 6 2 3 1 35299 7 3 13 2 35300 8 3 4 1 35301 9 4 8 1 35302 10 4 7 1 35303 11 5 17 1 35304 12 5 16 1 35305 13 5 6 1 35306 14 6 19 1 35307 15 6 18 1 35308 16 7 21 1 35309 17 7 20 1 35310 18 7 8 1 35311 19 8 23 1 35312 20 8 22 1 35313 21 9 11 1 35314 22 9 10 1 35315 23 10 15 1 35316 24 10 14 2 35317 25 11 26 1 35318 26 11 25 1 35319 27 11 12 1 35320 28 12 27 1 35321 29 12 24 1 35322 30 12 15 1 35323@<TRIPOS>SUBSTRUCTURE 35324 1 SEJD 1 35325@<TRIPOS>COMMENT 35326COMMENT 3-(8-OXODISPIRO(2.1.2.1)OCTAN-4-YLIDENE)TETRAHYDROFURAN-2-O 35327@<TRIPOS>MOLECULE 35328SEKKIC 35329 30 30 1 0 0 35330SMALL 35331USER_CHARGES 35332@<TRIPOS>ATOM 35333 1 O1 5.6926 5.7915 11.6729 O.3 1 UNCH -0.3370 35334 2 N1 6.5749 5.4571 10.6440 N.2 1 UNCH -0.5130 35335 3 C1 6.1582 4.4411 9.9426 C.2 1 UNCH 0.3280 35336 4 C2 7.0359 3.9150 8.7806 C.3 1 UNCH 0.1992 35337 5 C3 6.1259 3.7428 7.5393 C.3 1 UNCH 0.0000 35338 6 C4 4.8513 2.9412 7.8092 C.3 1 UNCH 0.0000 35339 7 C5 4.0443 3.5625 8.9434 C.3 1 UNCH 0.0000 35340 8 C6 4.8670 3.6763 10.2186 C.3 1 UNCH 0.0610 35341 9 C7 8.1589 4.9064 8.4234 C.3 1 UNCH 0.0000 35342 10 C8 7.6842 2.6357 9.2854 C.2 1 UNCH -0.2232 35343 11 C9 7.9428 1.5709 8.5820 C.1 1 UNCH -0.1300 35344 12 C10 8.2020 0.5087 7.8779 C.2 1 UNCH -0.2232 35345 13 C11 8.6220 0.5159 6.4462 C.3 1 UNCH 0.1382 35346 14 H1 6.1377 6.5512 12.0927 H 1 UNCH 0.4000 35347 15 H2 5.8253 4.7352 7.1747 H 1 UNCH 0.0000 35348 16 H3 6.6780 3.2733 6.7155 H 1 UNCH 0.0000 35349 17 H4 5.0942 1.9008 8.0521 H 1 UNCH 0.0000 35350 18 H5 4.2398 2.9170 6.8997 H 1 UNCH 0.0000 35351 19 H6 3.6988 4.5585 8.6393 H 1 UNCH 0.0000 35352 20 H7 3.1515 2.9563 9.1337 H 1 UNCH 0.0000 35353 21 H8 4.2598 4.1563 10.9896 H 1 UNCH 0.0000 35354 22 H9 5.1328 2.6809 10.5919 H 1 UNCH 0.0000 35355 23 H10 8.8496 5.0608 9.2615 H 1 UNCH 0.0000 35356 24 H11 7.7512 5.8879 8.1544 H 1 UNCH 0.0000 35357 25 H12 8.7499 4.5472 7.5725 H 1 UNCH 0.0000 35358 26 H13 8.0978 2.6748 10.2923 H 1 UNCH 0.1500 35359 27 H14 8.1027 -0.4629 8.3533 H 1 UNCH 0.1500 35360 28 H15 9.5828 0.0042 6.3360 H 1 UNCH 0.0000 35361 29 H16 7.8806 -0.0094 5.8365 H 1 UNCH 0.0000 35362 30 H17 8.7288 1.5336 6.0570 H 1 UNCH 0.0000 35363@<TRIPOS>BOND 35364 1 1 2 1 35365 2 1 14 1 35366 3 2 3 2 35367 4 3 4 1 35368 5 3 8 1 35369 6 4 5 1 35370 7 4 9 1 35371 8 4 10 1 35372 9 5 6 1 35373 10 5 15 1 35374 11 5 16 1 35375 12 6 7 1 35376 13 6 17 1 35377 14 6 18 1 35378 15 7 8 1 35379 16 7 19 1 35380 17 7 20 1 35381 18 8 21 1 35382 19 8 22 1 35383 20 9 23 1 35384 21 9 24 1 35385 22 9 25 1 35386 23 10 11 2 35387 24 10 26 1 35388 25 11 12 2 35389 26 12 13 1 35390 27 12 27 1 35391 28 13 28 1 35392 29 13 29 1 35393 30 13 30 1 35394@<TRIPOS>SUBSTRUCTURE 35395 1 UNCH 1 35396@<TRIPOS>COMMENT 35397COMMENT 2-(BUTA-1,2-DIENYL)-2-METHYLCYCLOHEXANONE OXIME 35398@<TRIPOS>MOLECULE 35399SEKPED 35400 16 17 1 0 0 35401SMALL 35402USER_CHARGES 35403@<TRIPOS>ATOM 35404 1 N1 1.3186 3.4794 0.0674 N.2 1 SEKP -0.7068 35405 2 N2 1.1515 3.3633 1.3858 N.3 1 SEKP 0.9850 35406 3 N3 1.8660 2.4434 2.0360 N.2 1 SEKP -0.7068 35407 4 C1 2.6579 1.9502 1.0738 C.2 1 SEKP 0.2888 35408 5 C2 3.6617 0.9697 1.1547 C.2 1 SEKP -0.1500 35409 6 C3 4.2964 0.6859 -0.0704 C.2 1 SEKP -0.1500 35410 7 C4 3.9567 1.3289 -1.2923 C.2 1 SEKP -0.1500 35411 8 C5 2.9526 2.3117 -1.3952 C.2 1 SEKP -0.1500 35412 9 C6 2.3086 2.6113 -0.1824 C.2 1 SEKP 0.2888 35413 10 N4 0.1701 4.0892 2.0407 N.3 1 SEKP -0.8690 35414 11 H1 3.9219 0.4779 2.0823 H 1 SEKP 0.1500 35415 12 H2 5.0878 -0.0645 -0.0831 H 1 SEKP 0.1500 35416 13 H3 4.5007 1.0467 -2.1945 H 1 SEKP 0.1500 35417 14 H4 2.6960 2.7982 -2.3265 H 1 SEKP 0.1500 35418 15 H5 -0.1982 3.5089 2.7852 H 1 SEKP 0.3600 35419 16 H6 -0.5873 4.2453 1.3859 H 1 SEKP 0.3600 35420@<TRIPOS>BOND 35421 1 1 9 2 35422 2 1 2 1 35423 3 2 10 1 35424 4 2 3 1 35425 5 3 4 2 35426 6 4 9 1 35427 7 4 5 1 35428 8 5 11 1 35429 9 5 6 2 35430 10 6 12 1 35431 11 6 7 1 35432 12 7 13 1 35433 13 7 8 2 35434 14 8 14 1 35435 15 8 9 1 35436 16 10 16 1 35437 17 10 15 1 35438@<TRIPOS>SUBSTRUCTURE 35439 1 SEKP 1 35440@<TRIPOS>COMMENT 35441COMMENT 2-AMINOBENZOTRIAZOLE 35442@<TRIPOS>MOLECULE 35443SEKPIH 35444 17 18 1 0 0 35445SMALL 35446USER_CHARGES 35447@<TRIPOS>ATOM 35448 1 N1 1.0581 0.3535 2.0970 N.3 1 UNCH 0.4522 35449 2 C1 1.3066 -0.8071 1.4228 C.2 1 UNCH 0.0365 35450 3 N2 2.0513 -1.6310 2.1285 N.2 1 UNCH -0.5653 35451 4 C2 2.2896 -0.9657 3.3085 C.2 1 UNCH 0.2272 35452 5 C3 3.0289 -1.3754 4.4283 C.2 1 UNCH -0.1500 35453 6 C4 3.1287 -0.5101 5.5251 C.2 1 UNCH -0.1500 35454 7 C5 2.5054 0.7396 5.5099 C.2 1 UNCH -0.1500 35455 8 C6 1.7631 1.1683 4.4032 C.2 1 UNCH -0.1500 35456 9 C7 1.6767 0.2869 3.3178 C.2 1 UNCH -0.1516 35457 10 N3 0.2891 1.4425 1.6130 N.3 1 UNCH -0.8690 35458 11 H1 0.9209 -0.9912 0.4300 H 1 UNCH 0.1500 35459 12 H2 3.5106 -2.3470 4.4343 H 1 UNCH 0.1500 35460 13 H3 3.6996 -0.8186 6.3980 H 1 UNCH 0.1500 35461 14 H4 2.5989 1.3927 6.3756 H 1 UNCH 0.1500 35462 15 H5 1.2801 2.1390 4.3938 H 1 UNCH 0.1500 35463 16 H6 0.8473 2.2936 1.5911 H 1 UNCH 0.3600 35464 17 H7 -0.4943 1.6324 2.2348 H 1 UNCH 0.3600 35465@<TRIPOS>BOND 35466 1 1 2 am 35467 2 1 9 1 35468 3 1 10 1 35469 4 2 3 2 35470 5 2 11 1 35471 6 3 4 1 35472 7 4 5 2 35473 8 4 9 1 35474 9 5 6 1 35475 10 5 12 1 35476 11 6 7 2 35477 12 6 13 1 35478 13 7 8 1 35479 14 7 14 1 35480 15 8 9 2 35481 16 8 15 1 35482 17 10 16 1 35483 18 10 17 1 35484@<TRIPOS>SUBSTRUCTURE 35485 1 UNCH 1 35486@<TRIPOS>COMMENT 35487COMMENT 1-AMINOBENZIMIDAZOLE 35488@<TRIPOS>MOLECULE 35489SELFIY 35490 36 38 1 0 0 35491SMALL 35492USER_CHARGES 35493@<TRIPOS>ATOM 35494 1 SI1 1.2629 5.2003 3.7512 SI 1 UNCH 0.9604 35495 2 O1 2.0939 5.1024 5.1815 O.3 1 UNCH -0.6974 35496 3 C1 -0.2403 4.1085 3.8362 C.2 1 UNCH -0.2210 35497 4 C2 -0.8203 3.5457 2.6825 C.2 1 UNCH -0.1500 35498 5 C3 -1.9502 2.7272 2.7679 C.2 1 UNCH -0.1500 35499 6 C4 -2.5260 2.4569 4.0057 C.2 1 UNCH -0.1500 35500 7 C5 -1.9744 3.0055 5.1596 C.2 1 UNCH -0.1500 35501 8 C6 -0.8440 3.8235 5.0766 C.2 1 UNCH -0.1500 35502 9 C7 2.3962 4.6151 2.3970 C.2 1 UNCH -0.2210 35503 10 C8 3.0258 5.5160 1.5169 C.2 1 UNCH -0.1500 35504 11 C9 3.8854 5.0637 0.5113 C.2 1 UNCH -0.1500 35505 12 C10 4.1395 3.7034 0.3668 C.2 1 UNCH -0.1500 35506 13 C11 3.5374 2.7929 1.2293 C.2 1 UNCH -0.1500 35507 14 C12 2.6782 3.2428 2.2360 C.2 1 UNCH -0.1500 35508 15 C13 0.7103 6.9429 3.4401 C.2 1 UNCH -0.2210 35509 16 C14 1.1512 7.9957 4.2655 C.2 1 UNCH -0.1500 35510 17 C15 0.7482 9.3141 4.0344 C.2 1 UNCH -0.1500 35511 18 C16 -0.1041 9.6083 2.9745 C.2 1 UNCH -0.1500 35512 19 C17 -0.5551 8.5854 2.1458 C.2 1 UNCH -0.1500 35513 20 C18 -0.1529 7.2663 2.3752 C.2 1 UNCH -0.1500 35514 21 H1 -0.3999 3.7358 1.6951 H 1 UNCH 0.1500 35515 22 H2 -2.3811 2.3029 1.8647 H 1 UNCH 0.1500 35516 23 H3 -3.4059 1.8230 4.0709 H 1 UNCH 0.1500 35517 24 H4 -2.4249 2.8016 6.1275 H 1 UNCH 0.1500 35518 25 H5 -0.4419 4.2428 5.9993 H 1 UNCH 0.1500 35519 26 H6 2.8609 6.5905 1.5999 H 1 UNCH 0.1500 35520 27 H7 4.3579 5.7788 -0.1575 H 1 UNCH 0.1500 35521 28 H8 4.8080 3.3541 -0.4154 H 1 UNCH 0.1500 35522 29 H9 3.7351 1.7296 1.1203 H 1 UNCH 0.1500 35523 30 H10 2.2249 2.4979 2.8905 H 1 UNCH 0.1500 35524 31 H11 1.8171 7.7995 5.1063 H 1 UNCH 0.1500 35525 32 H12 1.1002 10.1093 4.6862 H 1 UNCH 0.1500 35526 33 H13 -0.4189 10.6328 2.7967 H 1 UNCH 0.1500 35527 34 H14 -1.2238 8.8112 1.3192 H 1 UNCH 0.1500 35528 35 H15 -0.5279 6.4934 1.7055 H 1 UNCH 0.1500 35529 36 H23 2.6925 4.3430 5.2510 H 1 UNCH 0.4000 35530@<TRIPOS>BOND 35531 1 1 2 1 35532 2 1 3 1 35533 3 1 9 1 35534 4 1 15 1 35535 5 2 36 1 35536 6 3 4 2 35537 7 3 8 1 35538 8 4 5 1 35539 9 4 21 1 35540 10 5 6 2 35541 11 5 22 1 35542 12 6 7 1 35543 13 6 23 1 35544 14 7 8 2 35545 15 7 24 1 35546 16 8 25 1 35547 17 9 10 2 35548 18 9 14 1 35549 19 10 11 1 35550 20 10 26 1 35551 21 11 12 2 35552 22 11 27 1 35553 23 12 13 1 35554 24 12 28 1 35555 25 13 14 2 35556 26 13 29 1 35557 27 14 30 1 35558 28 15 16 2 35559 29 15 20 1 35560 30 16 17 1 35561 31 16 31 1 35562 32 17 18 2 35563 33 17 32 1 35564 34 18 19 1 35565 35 18 33 1 35566 36 19 20 2 35567 37 19 34 1 35568 38 20 35 1 35569@<TRIPOS>SUBSTRUCTURE 35570 1 UNCH 1 35571@<TRIPOS>COMMENT 35572COMMENT BIS(TRIPHENYLSILANOL) 12-CROWN-4 35573@<TRIPOS>MOLECULE 35574SEMDIX 35575 28 27 1 0 0 35576SMALL 35577USER_CHARGES 35578@<TRIPOS>ATOM 35579 1 S1 0.8497 6.5570 9.1635 S.1 1 SEMD 0.1123 35580 2 F1 -1.6670 6.2080 9.8154 F 1 SEMD -0.3400 35581 3 O1 1.0246 5.0706 8.9656 O.2 1 SEMD -0.6000 35582 4 O2 1.4995 7.4084 8.0980 O.2 1 SEMD -0.6000 35583 5 N1 -1.5325 8.1908 8.5575 N.3 1 SEMD -1.0120 35584 6 C1 -0.9631 6.7618 8.7906 C.3 1 SEMD 0.9307 35585 7 C2 -1.0031 8.6752 7.1863 C.3 1 SEMD 0.5030 35586 8 C3 -1.7131 9.9192 6.6599 C.3 1 SEMD 0.0000 35587 9 C4 -1.0109 9.1509 9.6394 C.3 1 SEMD 0.5030 35588 10 C5 -1.3361 8.7553 11.0734 C.3 1 SEMD 0.0000 35589 11 C6 -3.0573 8.0969 8.6094 C.3 1 SEMD 0.5030 35590 12 C7 -3.6695 7.1965 7.5435 C.3 1 SEMD 0.0000 35591 13 H1 -1.1630 6.1753 7.8879 H 1 SEMD 0.0000 35592 14 H2 -1.1044 7.8541 6.4691 H 1 SEMD 0.0000 35593 15 H3 0.0516 8.9292 7.2918 H 1 SEMD 0.0000 35594 16 H4 -1.6419 10.7610 7.3535 H 1 SEMD 0.0000 35595 17 H5 -1.2423 10.2331 5.7217 H 1 SEMD 0.0000 35596 18 H6 -2.7680 9.7391 6.4390 H 1 SEMD 0.0000 35597 19 H7 -1.4694 10.1259 9.4419 H 1 SEMD 0.0000 35598 20 H8 0.0694 9.2712 9.5121 H 1 SEMD 0.0000 35599 21 H9 -0.8940 7.7993 11.3612 H 1 SEMD 0.0000 35600 22 H10 -0.9279 9.5106 11.7543 H 1 SEMD 0.0000 35601 23 H11 -2.4125 8.7147 11.2584 H 1 SEMD 0.0000 35602 24 H12 -3.3475 7.7212 9.5954 H 1 SEMD 0.0000 35603 25 H13 -3.4525 9.1149 8.5237 H 1 SEMD 0.0000 35604 26 H14 -3.3939 6.1480 7.6876 H 1 SEMD 0.0000 35605 27 H15 -3.3930 7.4904 6.5284 H 1 SEMD 0.0000 35606 28 H16 -4.7617 7.2494 7.6099 H 1 SEMD 0.0000 35607@<TRIPOS>BOND 35608 1 1 6 1 35609 2 1 4 2 35610 3 1 3 2 35611 4 2 6 1 35612 5 5 11 1 35613 6 5 9 1 35614 7 5 7 1 35615 8 5 6 1 35616 9 6 13 1 35617 10 7 15 1 35618 11 7 14 1 35619 12 7 8 1 35620 13 8 18 1 35621 14 8 17 1 35622 15 8 16 1 35623 16 9 20 1 35624 17 9 19 1 35625 18 9 10 1 35626 19 10 23 1 35627 20 10 22 1 35628 21 10 21 1 35629 22 11 25 1 35630 23 11 24 1 35631 24 11 12 1 35632 25 12 28 1 35633 26 12 27 1 35634 27 12 26 1 35635@<TRIPOS>SUBSTRUCTURE 35636 1 SEMD 1 35637@<TRIPOS>COMMENT 35638COMMENT TRIETHYLAMMONIOFLUOROMETHANESULFINATE 35639@<TRIPOS>MOLECULE 35640SEMXOX 35641 27 28 1 0 0 35642SMALL 35643USER_CHARGES 35644@<TRIPOS>ATOM 35645 1 O1 2.5444 2.6698 10.4181 O.3 1 SEMX -0.4300 35646 2 O2 1.1547 0.9587 11.0401 O.2 1 SEMX -0.5700 35647 3 N1 1.6272 -0.8758 7.3055 N.3 1 SEMX -0.1580 35648 4 N2 0.7647 -1.9672 7.3841 N.2 1 SEMX -0.0420 35649 5 N3 0.1419 -1.9134 8.4964 N.2 1 SEMX -0.0420 35650 6 N4 0.4791 -0.7424 9.1034 N.3 1 SEMX -0.4580 35651 7 N5 4.3377 1.8046 7.6859 N.1 1 SEMX -0.5571 35652 8 C1 2.4775 -1.4129 5.0841 C.2 1 SEMX -0.1500 35653 9 C2 2.8078 -1.0576 3.7739 C.2 1 SEMX -0.1500 35654 10 C3 2.6076 0.2484 3.3372 C.2 1 SEMX -0.1500 35655 11 C4 2.0699 1.1939 4.2064 C.2 1 SEMX -0.1500 35656 12 C5 1.7397 0.8361 5.5176 C.2 1 SEMX -0.1500 35657 13 C6 1.9525 -0.4699 5.9858 C.2 1 SEMX 0.1000 35658 14 C7 1.5060 -0.1194 8.4497 C.2 1 SEMX 0.2000 35659 15 C8 2.2525 0.9052 8.9106 C.2 1 SEMX 0.0794 35660 16 C9 1.9116 1.4836 10.2327 C.2 1 SEMX 0.7056 35661 17 C10 2.2727 3.2978 11.6735 C.3 1 SEMX 0.2800 35662 18 C11 3.3955 1.3957 8.2272 C.1 1 SEMX 0.4921 35663 19 H1 2.6443 -2.4377 5.4096 H 1 SEMX 0.1500 35664 20 H2 3.2218 -1.8012 3.0980 H 1 SEMX 0.1500 35665 21 H3 2.8650 0.5282 2.3190 H 1 SEMX 0.1500 35666 22 H4 1.9015 2.2116 3.8632 H 1 SEMX 0.1500 35667 23 H5 1.2872 1.5910 6.1537 H 1 SEMX 0.1500 35668 24 H6 0.3702 -0.6219 10.1103 H 1 SEMX 0.4000 35669 25 H7 1.2066 3.5286 11.7622 H 1 SEMX 0.0000 35670 26 H8 2.6024 2.6599 12.4994 H 1 SEMX 0.0000 35671 27 H9 2.8353 4.2346 11.7121 H 1 SEMX 0.0000 35672@<TRIPOS>BOND 35673 1 1 16 1 35674 2 1 17 1 35675 3 2 16 2 35676 4 3 4 1 35677 5 3 13 1 35678 6 3 14 1 35679 7 4 5 2 35680 8 5 6 1 35681 9 6 14 1 35682 10 6 24 1 35683 11 7 18 3 35684 12 8 9 2 35685 13 8 13 1 35686 14 8 19 1 35687 15 9 10 1 35688 16 9 20 1 35689 17 10 11 2 35690 18 10 21 1 35691 19 11 12 1 35692 20 11 22 1 35693 21 12 13 2 35694 22 12 23 1 35695 23 14 15 2 35696 24 15 16 1 35697 25 15 18 1 35698 26 17 25 1 35699 27 17 26 1 35700 28 17 27 1 35701@<TRIPOS>SUBSTRUCTURE 35702 1 SEMX 1 35703@<TRIPOS>COMMENT 35704COMMENT METHYL (E)-2-CYANO-2-(1-PHENYL-4,5-DIHYDRO-1H-TETRAZOL-5-YL 35705@<TRIPOS>MOLECULE 35706SETHAA 35707 26 27 1 0 0 35708SMALL 35709USER_CHARGES 35710@<TRIPOS>ATOM 35711 1 S1 -3.0983 7.4942 -2.3528 S.1 1 SETH 1.2118 35712 2 S2 -1.2123 5.3719 -0.5861 S.1 1 SETH 1.2118 35713 3 O1 -3.2947 7.7333 -3.7674 O.2 1 SETH -0.6500 35714 4 O2 -3.8554 8.2402 -1.3677 O.2 1 SETH -0.6500 35715 5 O3 -0.7840 4.3150 -1.4847 O.2 1 SETH -0.6500 35716 6 O4 -0.8901 5.3147 0.8265 O.2 1 SETH -0.6500 35717 7 C1 -3.4280 5.7823 -2.0630 C.3 1 SETH 0.1052 35718 8 C2 -2.9771 5.3959 -0.6811 C.3 1 SETH 0.1052 35719 9 C3 -0.7038 6.8810 -1.2479 C.2 1 SETH -0.0454 35720 10 C4 -1.4314 7.7136 -1.9993 C.2 1 SETH -0.1670 35721 11 C5 0.7110 7.1332 -0.9677 C.2 1 SETH 0.0284 35722 12 C6 1.7127 6.5278 -1.7391 C.2 1 SETH -0.1500 35723 13 C7 3.0582 6.8046 -1.4900 C.2 1 SETH -0.1500 35724 14 C8 3.4124 7.6933 -0.4766 C.2 1 SETH -0.1500 35725 15 C9 2.4232 8.3075 0.2892 C.2 1 SETH -0.1500 35726 16 C10 1.0766 8.0330 0.0431 C.2 1 SETH -0.1500 35727 17 H1 -0.9964 8.6208 -2.4017 H 1 SETH 0.1500 35728 18 H2 -2.9356 5.2021 -2.8494 H 1 SETH 0.0000 35729 19 H3 -4.5098 5.6496 -2.1656 H 1 SETH 0.0000 35730 20 H4 -3.3182 4.3851 -0.4348 H 1 SETH 0.0000 35731 21 H5 -3.3489 6.0768 0.0910 H 1 SETH 0.0000 35732 22 H6 1.4589 5.8288 -2.5344 H 1 SETH 0.1500 35733 23 H7 3.8307 6.3235 -2.0850 H 1 SETH 0.1500 35734 24 H8 4.4609 7.9046 -0.2810 H 1 SETH 0.1500 35735 25 H9 2.7010 8.9975 1.0823 H 1 SETH 0.1500 35736 26 H10 0.3205 8.5189 0.6568 H 1 SETH 0.1500 35737@<TRIPOS>BOND 35738 1 1 10 1 35739 2 1 7 1 35740 3 1 4 2 35741 4 1 3 2 35742 5 2 9 1 35743 6 2 8 1 35744 7 2 6 2 35745 8 2 5 2 35746 9 7 19 1 35747 10 7 18 1 35748 11 7 8 1 35749 12 8 21 1 35750 13 8 20 1 35751 14 9 11 1 35752 15 9 10 2 35753 16 10 17 1 35754 17 11 16 1 35755 18 11 12 2 35756 19 12 22 1 35757 20 12 13 1 35758 21 13 23 1 35759 22 13 14 2 35760 23 14 24 1 35761 24 14 15 1 35762 25 15 25 1 35763 26 15 16 2 35764 27 16 26 1 35765@<TRIPOS>SUBSTRUCTURE 35766 1 SETH 1 35767@<TRIPOS>COMMENT 35768COMMENT 2,3-DIHYDRO-5-PHENYL-1,4-DITHIIN 1,1,4,4-TETROXIDE (FUNGICI 35769@<TRIPOS>MOLECULE 35770SETLIM 35771 26 27 1 0 0 35772SMALL 35773USER_CHARGES 35774@<TRIPOS>ATOM 35775 1 S1 9.5554 1.9863 1.3973 S.3 1 UNCH -0.2300 35776 2 S2 8.3438 0.9454 2.6514 S.3 1 UNCH -0.1410 35777 3 C1 7.4745 0.0947 1.3688 C.2 1 UNCH 0.6410 35778 4 N1 6.6925 -0.9779 1.7037 N.3 1 UNCH -0.5500 35779 5 N2 7.6245 0.4338 0.1253 N.2 1 UNCH -0.6960 35780 6 C2 8.5083 1.6489 -0.0816 C.3 1 UNCH 0.4760 35781 7 C3 7.6538 2.8779 -0.4095 C.3 1 UNCH 1.0200 35782 8 F1 8.3859 3.9979 -0.6028 F 1 UNCH -0.3400 35783 9 F2 6.7840 3.1515 0.6003 F 1 UNCH -0.3400 35784 10 F3 6.8970 2.7014 -1.5178 F 1 UNCH -0.3400 35785 11 C4 9.4049 1.4570 -1.3059 C.3 1 UNCH 1.0200 35786 12 F4 10.1981 2.5249 -1.5523 F 1 UNCH -0.3400 35787 13 F5 10.2304 0.3887 -1.1484 F 1 UNCH -0.3400 35788 14 F6 8.6953 1.2237 -2.4351 F 1 UNCH -0.3400 35789 15 C5 5.6760 -0.9615 2.6894 C.2 1 UNCH 0.1000 35790 16 C6 5.2681 -2.1844 3.2403 C.2 1 UNCH -0.1500 35791 17 C7 4.2332 -2.2388 4.1765 C.2 1 UNCH -0.1500 35792 18 C8 3.5794 -1.0706 4.5589 C.2 1 UNCH -0.1500 35793 19 C9 3.9552 0.1485 3.9997 C.2 1 UNCH -0.1500 35794 20 C10 4.9914 0.2020 3.0632 C.2 1 UNCH -0.1500 35795 21 H1 6.3228 -1.4231 0.8672 H 1 UNCH 0.4000 35796 22 H2 5.7694 -3.1061 2.9534 H 1 UNCH 0.1500 35797 23 H3 3.9385 -3.1929 4.6061 H 1 UNCH 0.1500 35798 24 H4 2.7735 -1.1103 5.2874 H 1 UNCH 0.1500 35799 25 H5 3.4371 1.0603 4.2871 H 1 UNCH 0.1500 35800 26 H6 5.2388 1.1662 2.6262 H 1 UNCH 0.1500 35801@<TRIPOS>BOND 35802 1 1 2 1 35803 2 1 6 1 35804 3 2 3 1 35805 4 3 4 am 35806 5 3 5 2 35807 6 4 15 1 35808 7 4 21 1 35809 8 5 6 1 35810 9 6 7 1 35811 10 6 11 1 35812 11 7 8 1 35813 12 7 9 1 35814 13 7 10 1 35815 14 11 12 1 35816 15 11 13 1 35817 16 11 14 1 35818 17 15 16 2 35819 18 15 20 1 35820 19 16 17 1 35821 20 16 22 1 35822 21 17 18 2 35823 22 17 23 1 35824 23 18 19 1 35825 24 18 24 1 35826 25 19 20 2 35827 26 19 25 1 35828 27 20 26 1 35829@<TRIPOS>SUBSTRUCTURE 35830 1 UNCH 1 35831@<TRIPOS>COMMENT 35832COMMENT 3-PHENYLAMINO-5,5-BIS(TRIFLUOROMETHYL)-1,2,4-DITHIAZOLINE 35833@<TRIPOS>MOLECULE 35834SEYVUN 35835 15 16 1 0 0 35836SMALL 35837USER_CHARGES 35838@<TRIPOS>ATOM 35839 1 N1 10.2553 -2.8173 3.1168 N.3 1 SEYV 0.2996 35840 2 N2 10.8801 -3.9871 3.3067 N.2 1 SEYV -0.7068 35841 3 C1 9.9543 -4.9053 3.0285 C.2 1 SEYV 0.1388 35842 4 C2 8.7230 -4.3252 2.6564 C.2 1 SEYV 0.0000 35843 5 C3 7.4581 -4.7890 2.2754 C.2 1 SEYV -0.1500 35844 6 C4 6.4912 -3.8330 1.9826 C.2 1 SEYV 0.2110 35845 7 N3 6.7697 -2.5232 2.0650 N.2 1 SEYV -0.1790 35846 8 C5 7.9632 -2.0309 2.4244 C.2 1 SEYV 0.2110 35847 9 C6 8.9483 -2.9544 2.7227 C.2 1 SEYV -0.1516 35848 10 H1 10.7894 -1.9673 3.2768 H 1 SEYV 0.2700 35849 11 H2 10.2161 -5.9542 3.1088 H 1 SEYV 0.1500 35850 12 H3 7.2386 -5.8513 2.2105 H 1 SEYV 0.1500 35851 13 H4 5.4830 -4.0982 1.6788 H 1 SEYV 0.1500 35852 14 H5 6.0245 -1.8608 1.8394 H 1 SEYV 0.4570 35853 15 H6 8.0865 -0.9542 2.4603 H 1 SEYV 0.1500 35854@<TRIPOS>BOND 35855 1 1 10 1 35856 2 1 9 1 35857 3 1 2 1 35858 4 2 3 2 35859 5 3 11 1 35860 6 3 4 1 35861 7 4 9 1 35862 8 4 5 2 35863 9 5 12 1 35864 10 5 6 1 35865 11 6 13 1 35866 12 6 7 2 35867 13 7 14 1 35868 14 7 8 1 35869 15 8 15 1 35870 16 8 9 2 35871@<TRIPOS>SUBSTRUCTURE 35872 1 SEYV 1 35873@<TRIPOS>COMMENT 35874COMMENT 1H-PYRAZOLO(3,4-C)PYRIDINE HYDROCHLORIDE MONOHYDRATE 35875@<TRIPOS>MOLECULE 35876SEYWUO 35877 32 32 1 0 0 35878SMALL 35879USER_CHARGES 35880@<TRIPOS>ATOM 35881 1 S1 2.6312 10.5857 6.5912 S.2 1 SEYW -0.3800 35882 2 N1 2.1528 7.9082 6.9151 N.3 1 SEYW -0.1790 35883 3 N2 1.2729 8.2259 7.9721 N.2 1 SEYW -0.8364 35884 4 N3 -0.6629 8.6644 8.9451 N.3 1 SEYW -0.7301 35885 5 N4 2.7747 8.2098 9.8729 N.3 1 SEYW -0.8334 35886 6 O1 -0.6880 8.2676 6.6661 O.2 1 SEYW -0.5700 35887 7 O2 2.4039 8.7788 4.7987 O.3 1 SEYW -0.4300 35888 8 C1 1.9990 7.5174 4.2392 C.3 1 SEYW 0.2800 35889 9 C2 2.3368 8.9920 6.1456 C.2 1 SEYW 0.3100 35890 10 C3 -0.1263 8.3936 7.7340 C.2 1 SEYW 1.0110 35891 11 C4 0.3233 8.9044 9.9810 C.3 1 SEYW 0.4051 35892 12 C5 1.5862 8.4091 9.2645 C.2 1 SEYW 0.6038 35893 13 C6 0.3654 10.4079 10.2597 C.3 1 SEYW 0.0000 35894 14 C7 -0.0665 8.0829 11.2050 C.3 1 SEYW 0.0000 35895 15 C8 3.0610 8.4840 11.2854 C.3 1 SEYW 0.4895 35896 16 C9 3.9049 7.6417 9.1095 C.3 1 SEYW 0.4895 35897 17 H1 -1.6249 8.9653 8.9732 H 1 SEYW 0.3700 35898 18 H2 1.9826 7.6275 3.1513 H 1 SEYW 0.0000 35899 19 H3 2.7247 6.7404 4.4966 H 1 SEYW 0.0000 35900 20 H4 0.9921 7.2477 4.5711 H 1 SEYW 0.0000 35901 21 H5 -0.6168 10.7697 10.5865 H 1 SEYW 0.0000 35902 22 H6 1.0839 10.6761 11.0360 H 1 SEYW 0.0000 35903 23 H7 0.6343 10.9725 9.3601 H 1 SEYW 0.0000 35904 24 H8 -1.1055 8.2811 11.4945 H 1 SEYW 0.0000 35905 25 H9 0.5521 8.3089 12.0764 H 1 SEYW 0.0000 35906 26 H10 0.0180 7.0090 11.0031 H 1 SEYW 0.0000 35907 27 H11 4.1275 8.6922 11.4217 H 1 SEYW 0.0000 35908 28 H12 2.7959 7.6074 11.8824 H 1 SEYW 0.0000 35909 29 H13 2.5278 9.3621 11.6415 H 1 SEYW 0.0000 35910 30 H14 4.7176 7.3637 9.7897 H 1 SEYW 0.0000 35911 31 H15 4.2991 8.3847 8.4132 H 1 SEYW 0.0000 35912 32 H16 3.5978 6.7197 8.6088 H 1 SEYW 0.0000 35913@<TRIPOS>BOND 35914 1 1 9 2 35915 2 2 9 1 35916 3 2 3 1 35917 4 3 12 2 35918 5 3 10 am 35919 6 4 17 1 35920 7 4 11 1 35921 8 4 10 am 35922 9 5 16 1 35923 10 5 15 1 35924 11 5 12 am 35925 12 6 10 2 35926 13 7 9 1 35927 14 7 8 1 35928 15 8 20 1 35929 16 8 19 1 35930 17 8 18 1 35931 18 11 14 1 35932 19 11 13 1 35933 20 11 12 1 35934 21 13 23 1 35935 22 13 22 1 35936 23 13 21 1 35937 24 14 26 1 35938 25 14 25 1 35939 26 14 24 1 35940 27 15 29 1 35941 28 15 28 1 35942 29 15 27 1 35943 30 16 32 1 35944 31 16 31 1 35945 32 16 30 1 35946@<TRIPOS>SUBSTRUCTURE 35947 1 SEYW 1 35948@<TRIPOS>COMMENT 35949COMMENT 5-(DIMETHYLAMINO)-3,4-DIHYDRO-4,4-DIMETHYL-2-OXO-2H-IMIDAZO 35950@<TRIPOS>MOLECULE 35951SEZMEP 35952 19 20 1 0 0 35953SMALL 35954USER_CHARGES 35955@<TRIPOS>ATOM 35956 1 CL1 6.8716 14.1992 -2.7019 CL 1 UNCH -0.2273 35957 2 CL2 8.3660 14.0953 0.4334 CL 1 UNCH -0.2900 35958 3 CL3 5.5611 13.3554 0.3050 CL 1 UNCH -0.2900 35959 4 CL4 5.2130 10.1197 1.1449 CL 1 UNCH -0.2900 35960 5 CL5 7.8948 9.0527 1.6001 CL 1 UNCH -0.2900 35961 6 CL6 6.6569 7.7798 -1.0736 CL 1 UNCH -0.1400 35962 7 CL7 7.5944 9.4539 -3.2287 CL 1 UNCH -0.1400 35963 8 O1 8.5633 12.2542 -1.8583 O.3 1 UNCH -0.2960 35964 9 O2 7.0174 12.0711 2.6451 O.3 1 UNCH -0.6800 35965 10 C1 7.4393 11.8987 -1.0339 C.3 1 UNCH 0.0930 35966 11 C2 7.2373 12.7264 0.2319 C.3 1 UNCH 0.6750 35967 12 C3 7.5107 11.7023 1.3505 C.3 1 UNCH 0.2800 35968 13 C4 7.2694 12.5278 -2.4072 C.3 1 UNCH 0.2753 35969 14 C5 6.9514 10.3568 0.8035 C.3 1 UNCH 0.7182 35970 15 C6 7.1716 10.4399 -0.7195 C.2 1 UNCH -0.1782 35971 16 C7 7.1515 9.3749 -1.5546 C.2 1 UNCH 0.2800 35972 17 H1 7.3216 12.9765 2.8455 H 1 UNCH 0.4000 35973 18 H2 8.6014 11.6017 1.4602 H 1 UNCH 0.0000 35974 19 H3 6.9205 11.9507 -3.2469 H 1 UNCH 0.1000 35975@<TRIPOS>BOND 35976 1 1 13 1 35977 2 2 11 1 35978 3 3 11 1 35979 4 4 14 1 35980 5 5 14 1 35981 6 6 16 1 35982 7 7 16 1 35983 8 8 10 1 35984 9 8 13 1 35985 10 9 12 1 35986 11 9 17 1 35987 12 10 11 1 35988 13 10 13 1 35989 14 10 15 1 35990 15 11 12 1 35991 16 12 14 1 35992 17 12 18 1 35993 18 13 19 1 35994 19 14 15 1 35995 20 15 16 2 35996@<TRIPOS>SUBSTRUCTURE 35997 1 UNCH 1 35998@<TRIPOS>COMMENT 35999COMMENT (1R*,3S*)-2,2,4,4-TETRACHLORO-5-DICHLOROMETHYLENE-3-HYDROXY 36000@<TRIPOS>MOLECULE 36001SICNUN 36002 26 26 1 0 0 36003SMALL 36004USER_CHARGES 36005@<TRIPOS>ATOM 36006 1 C1 -0.1034 0.4837 7.7842 C.2 1 UNCH 0.1000 36007 2 C2 -1.4549 0.8346 8.0099 C.2 1 UNCH 0.1330 36008 3 C3 -2.5141 0.1828 7.3504 C.2 1 UNCH -0.1500 36009 4 C4 -2.2252 -0.8514 6.4549 C.2 1 UNCH 0.1330 36010 5 C5 -0.9014 -1.2389 6.2240 C.2 1 UNCH -0.1500 36011 6 C6 0.1398 -0.5782 6.8864 C.2 1 UNCH -0.1500 36012 7 N1 1.0303 1.0857 8.3575 N.3 1 UNCH -0.4731 36013 8 N2 -1.8209 1.8572 8.9857 N.2 1 UNCH 0.9070 36014 9 O1 -2.7579 2.6114 8.6973 O.3 1 UNCH -0.5200 36015 10 O2 -1.1935 1.8696 10.0532 O.2 1 UNCH -0.5200 36016 11 N3 -3.3193 -1.5472 5.7637 N.2 1 UNCH 0.9070 36017 12 O3 -3.0148 -2.4090 4.9286 O.3 1 UNCH -0.5200 36018 13 O4 -4.4778 -1.2347 6.0682 O.2 1 UNCH -0.5200 36019 14 N4 1.2423 2.4238 8.1033 N.2 1 UNCH 1.0440 36020 15 O5 0.6076 2.9307 7.1733 O.3 1 UNCH -0.5200 36021 16 O6 2.0647 2.9966 8.8222 O.2 1 UNCH -0.5200 36022 17 C7 1.5481 0.5344 9.6104 C.3 1 UNCH 0.4301 36023 18 C8 3.0322 0.2417 9.4752 C.2 1 UNCH 0.6590 36024 19 O7 3.6416 0.0829 10.6682 O.3 1 UNCH -0.6500 36025 20 O8 3.6582 0.0943 8.4370 O.2 1 UNCH -0.5700 36026 21 H1 -3.5454 0.4788 7.5434 H 1 UNCH 0.1500 36027 22 H2 -0.6592 -2.0427 5.5294 H 1 UNCH 0.1500 36028 23 H3 1.1673 -0.8815 6.6752 H 1 UNCH 0.1500 36029 24 H4 1.0604 -0.4169 9.8579 H 1 UNCH 0.0000 36030 25 H5 1.3862 1.2210 10.4499 H 1 UNCH 0.0000 36031 26 H6 4.5844 -0.0762 10.4453 H 1 UNCH 0.5000 36032@<TRIPOS>BOND 36033 1 1 2 1 36034 2 1 6 2 36035 3 1 7 1 36036 4 2 3 2 36037 5 2 8 1 36038 6 3 4 1 36039 7 3 21 1 36040 8 4 5 2 36041 9 4 11 1 36042 10 5 6 1 36043 11 5 22 1 36044 12 6 23 1 36045 13 7 14 1 36046 14 7 17 1 36047 15 8 9 1 36048 16 8 10 2 36049 17 11 12 1 36050 18 11 13 2 36051 19 14 15 1 36052 20 14 16 2 36053 21 17 18 1 36054 22 17 24 1 36055 23 17 25 1 36056 24 18 19 1 36057 25 18 20 2 36058 26 19 26 1 36059@<TRIPOS>SUBSTRUCTURE 36060 1 UNCH 1 36061@<TRIPOS>COMMENT 36062COMMENT 2,4-N-TRINITROANILINOACETIC ACID 36063@<TRIPOS>MOLECULE 36064SICPEZ 36065 26 27 1 0 0 36066SMALL 36067USER_CHARGES 36068@<TRIPOS>ATOM 36069 1 S1 4.4886 2.1220 0.9463 S.3 1 UNCH -0.0800 36070 2 O1 3.7085 -1.6430 3.8693 O.3 1 UNCH -0.5325 36071 3 N1 5.6222 -0.1242 2.5764 N.2 1 UNCH -0.6290 36072 4 C1 5.3581 0.7524 0.3748 C.2 1 UNCH -0.0450 36073 5 C2 5.6128 0.8679 -0.9817 C.2 1 UNCH -0.1500 36074 6 C3 5.0919 2.0711 -1.5431 C.2 1 UNCH -0.1500 36075 7 C4 4.4549 2.8436 -0.6006 C.2 1 UNCH -0.1100 36076 8 C5 5.7229 -0.3269 1.2926 C.2 1 UNCH 0.4740 36077 9 C6 6.2372 -1.6166 0.6739 C.3 1 UNCH 0.0610 36078 10 C7 6.0116 -1.1193 3.4869 C.2 1 UNCH 0.1790 36079 11 C8 7.3526 -1.3355 3.8084 C.2 1 UNCH -0.1500 36080 12 C9 7.7017 -2.3340 4.7225 C.2 1 UNCH -0.1500 36081 13 C10 6.7100 -3.1102 5.3288 C.2 1 UNCH -0.1500 36082 14 C11 5.3656 -2.8832 5.0349 C.2 1 UNCH -0.1500 36083 15 C12 5.0309 -1.8849 4.1295 C.2 1 UNCH 0.0825 36084 16 H1 3.7155 -0.8174 3.3426 H 1 UNCH 0.4500 36085 17 H2 6.1558 0.1303 -1.5601 H 1 UNCH 0.1500 36086 18 H3 5.1828 2.3556 -2.5844 H 1 UNCH 0.1500 36087 19 H4 3.9718 3.8006 -0.7430 H 1 UNCH 0.1500 36088 20 H5 6.0459 -2.4818 1.3123 H 1 UNCH 0.0000 36089 21 H6 7.3146 -1.5266 0.5063 H 1 UNCH 0.0000 36090 22 H7 5.7431 -1.8136 -0.2817 H 1 UNCH 0.0000 36091 23 H8 8.1251 -0.7248 3.3505 H 1 UNCH 0.1500 36092 24 H9 8.7474 -2.5025 4.9678 H 1 UNCH 0.1500 36093 25 H10 6.9846 -3.8836 6.0418 H 1 UNCH 0.1500 36094 26 H11 4.5869 -3.4678 5.5146 H 1 UNCH 0.1500 36095@<TRIPOS>BOND 36096 1 1 4 1 36097 2 1 7 1 36098 3 2 15 1 36099 4 2 16 1 36100 5 3 8 2 36101 6 3 10 1 36102 7 4 5 2 36103 8 4 8 1 36104 9 5 6 1 36105 10 5 17 1 36106 11 6 7 2 36107 12 6 18 1 36108 13 7 19 1 36109 14 8 9 1 36110 15 9 20 1 36111 16 9 21 1 36112 17 9 22 1 36113 18 10 11 1 36114 19 10 15 2 36115 20 11 12 2 36116 21 11 23 1 36117 22 12 13 1 36118 23 12 24 1 36119 24 13 14 2 36120 25 13 25 1 36121 26 14 15 1 36122 27 14 26 1 36123@<TRIPOS>SUBSTRUCTURE 36124 1 UNCH 1 36125@<TRIPOS>COMMENT 36126COMMENT 2-(1-(2-THIENYL)ETHYLIDENEAMINO)PHENOL 36127@<TRIPOS>MOLECULE 36128SICSEC 36129 22 24 1 0 0 36130SMALL 36131USER_CHARGES 36132@<TRIPOS>ATOM 36133 1 N1 0.5645 16.3955 2.4819 N.2 1 SICS -0.7068 36134 2 N2 0.7046 15.2121 3.1395 N.3 1 SICS 0.8590 36135 3 N3 1.9682 14.7393 3.3190 N.2 1 SICS -0.7068 36136 4 C1 2.7005 15.6851 2.7353 C.2 1 SICS 0.5448 36137 5 C2 1.8295 16.7129 2.2158 C.2 1 SICS 0.5448 36138 6 N4 4.0592 15.7105 2.6274 N.2 1 SICS -0.5660 36139 7 C3 4.4707 16.8281 1.9689 C.2 1 SICS 0.1600 36140 8 C4 3.6253 17.8255 1.4648 C.2 1 SICS 0.1600 36141 9 N5 2.2678 17.8241 1.5591 N.2 1 SICS -0.5660 36142 10 C5 -0.4265 14.4966 3.6208 C.2 1 SICS -0.0230 36143 11 C6 -1.7186 15.0059 3.4227 C.2 1 SICS -0.1500 36144 12 C7 -2.8263 14.3001 3.8969 C.2 1 SICS -0.1500 36145 13 C8 -2.6508 13.0898 4.5672 C.2 1 SICS -0.1500 36146 14 C9 -1.3682 12.5797 4.7665 C.2 1 SICS -0.1500 36147 15 C10 -0.2547 13.2787 4.2956 C.2 1 SICS -0.1500 36148 16 H1 5.5477 16.9133 1.8467 H 1 SICS 0.1500 36149 17 H2 4.0447 18.6866 0.9504 H 1 SICS 0.1500 36150 18 H3 -1.8801 15.9484 2.9024 H 1 SICS 0.1500 36151 19 H4 -3.8275 14.6955 3.7429 H 1 SICS 0.1500 36152 20 H5 -3.5155 12.5429 4.9352 H 1 SICS 0.1500 36153 21 H6 -1.2342 11.6358 5.2894 H 1 SICS 0.1500 36154 22 H7 0.7366 12.8611 4.4628 H 1 SICS 0.1500 36155@<TRIPOS>BOND 36156 1 1 5 2 36157 2 1 2 1 36158 3 2 10 1 36159 4 2 3 1 36160 5 3 4 2 36161 6 4 6 am 36162 7 4 5 1 36163 8 5 9 am 36164 9 6 7 2 36165 10 7 16 1 36166 11 7 8 1 36167 12 8 17 1 36168 13 8 9 2 36169 14 10 15 1 36170 15 10 11 2 36171 16 11 18 1 36172 17 11 12 1 36173 18 12 19 1 36174 19 12 13 2 36175 20 13 20 1 36176 21 13 14 1 36177 22 14 21 1 36178 23 14 15 2 36179 24 15 22 1 36180@<TRIPOS>SUBSTRUCTURE 36181 1 SICS 1 36182@<TRIPOS>COMMENT 36183COMMENT 2-PHENYL-1,2,3-TRIAZOLO(4,5-B)PYRAZINE 36184@<TRIPOS>MOLECULE 36185SIDFIU 36186 20 20 1 0 0 36187SMALL 36188USER_CHARGES 36189@<TRIPOS>ATOM 36190 1 I1 1.6089 -0.1845 4.0887 I 1 UNCH -0.0900 36191 2 N1 4.8910 4.0839 7.0392 N.1 1 UNCH -0.5571 36192 3 N2 1.0237 3.3074 5.1723 N.1 1 UNCH -0.5571 36193 4 C1 3.3887 1.0020 6.4261 C.2 1 UNCH 0.0000 36194 5 C2 2.4947 -0.1010 5.9715 C.2 1 UNCH 0.0900 36195 6 C3 2.4194 -1.2049 6.7497 C.2 1 UNCH -0.1500 36196 7 C4 3.1792 2.3288 6.2103 C.2 1 UNCH 0.1300 36197 8 C5 4.1123 3.3101 6.6639 C.1 1 UNCH 0.4921 36198 9 C6 1.9918 2.8536 5.6232 C.1 1 UNCH 0.4921 36199 10 H1 1.8321 -2.0686 6.4430 H 1 UNCH 0.1500 36200 11 C3B 4.5825 0.5514 7.1844 C.2 1 UNCH -0.1500 36201 12 C1B 3.2168 -1.2886 7.9988 C.2 1 UNCH 0.0000 36202 13 C2B 4.5175 -0.5620 7.9498 C.2 1 UNCH 0.0900 36203 14 H1B 5.5189 1.0923 7.0590 H 1 UNCH 0.1500 36204 15 C4B 2.7359 -1.9768 9.0694 C.2 1 UNCH 0.1300 36205 16 I1B 6.3020 -1.3098 8.7201 I 1 UNCH -0.0900 36206 17 C5B 1.4862 -2.6653 9.0077 C.1 1 UNCH 0.4921 36207 18 C6B 3.3649 -1.9851 10.3478 C.1 1 UNCH 0.4921 36208 19 N1B 0.4704 -3.2197 8.9259 N.1 1 UNCH -0.5571 36209 20 N2B 3.8433 -1.9858 11.4049 N.1 1 UNCH -0.5571 36210@<TRIPOS>BOND 36211 1 1 5 1 36212 2 2 8 3 36213 3 3 9 3 36214 4 4 5 1 36215 5 4 7 2 36216 6 4 11 1 36217 7 5 6 2 36218 8 6 10 1 36219 9 6 12 1 36220 10 7 8 1 36221 11 7 9 1 36222 12 11 13 2 36223 13 11 14 1 36224 14 12 13 1 36225 15 12 15 2 36226 16 13 16 1 36227 17 15 17 1 36228 18 15 18 1 36229 19 17 19 3 36230 20 18 20 3 36231@<TRIPOS>SUBSTRUCTURE 36232 1 UNCH 1 36233@<TRIPOS>COMMENT 36234COMMENT 2,5-DI-IODO-7,7,8,8-TETRACYANO-P-QUINODIMETHANE (AT -70 DEG 36235@<TRIPOS>MOLECULE 36236SIDRUS 36237 38 38 1 0 0 36238SMALL 36239USER_CHARGES 36240@<TRIPOS>ATOM 36241 1 S1 1.5051 8.4925 7.7069 S.1 1 SIDR 0.7349 36242 2 O1 2.0554 7.3689 6.9462 O.2 1 SIDR -0.6500 36243 3 N1 3.3700 8.8389 4.2500 N.2 1 SIDR -0.4570 36244 4 O2 2.5014 9.4695 8.1458 O.2 1 SIDR -0.6500 36245 5 N2 4.6668 8.8809 4.6311 N.2 1 SIDR 0.0430 36246 6 N3 4.8462 9.9533 5.2872 N.2 1 SIDR 0.0430 36247 7 N4 3.6630 10.6143 5.3464 N.3 1 SIDR -0.4570 36248 8 C1 2.7495 9.9771 4.5977 C.2 1 SIDR 0.6560 36249 9 C2 1.3331 10.3852 4.2185 C.3 1 SIDR 0.3900 36250 10 C3 1.1419 11.6419 3.3297 C.3 1 SIDR 0.0000 36251 11 N5 0.5571 10.4645 5.4640 N.2 1 SIDR -0.2460 36252 12 N6 0.2591 9.3113 5.8277 N.2 1 SIDR -0.4310 36253 13 N7 0.1346 9.1236 7.1503 N.3 1 SIDR -0.1091 36254 14 C4 2.8146 7.5793 3.8259 C.3 1 SIDR 0.5140 36255 15 C5 0.9139 7.7582 9.2168 C.3 1 SIDR 0.1052 36256 16 C6 3.5199 11.6261 6.3634 C.3 1 SIDR 0.5140 36257 17 C7 -0.3447 11.7569 2.9287 C.3 1 SIDR 0.0000 36258 18 C8 1.9747 11.4852 2.0415 C.3 1 SIDR 0.0000 36259 19 C9 1.5551 12.9498 4.0179 C.3 1 SIDR 0.0000 36260 20 H1 0.9785 9.5320 3.6219 H 1 SIDR 0.0000 36261 21 H2 1.8113 7.4475 4.2357 H 1 SIDR 0.0000 36262 22 H3 3.4428 6.7494 4.1623 H 1 SIDR 0.0000 36263 23 H4 2.7614 7.5726 2.7340 H 1 SIDR 0.0000 36264 24 H5 0.4918 8.5370 9.8558 H 1 SIDR 0.0000 36265 25 H6 1.7612 7.2880 9.7219 H 1 SIDR 0.0000 36266 26 H7 0.1624 7.0020 8.9791 H 1 SIDR 0.0000 36267 27 H8 2.4723 11.7801 6.6221 H 1 SIDR 0.0000 36268 28 H9 3.9419 12.5627 5.9898 H 1 SIDR 0.0000 36269 29 H10 4.0709 11.3381 7.2633 H 1 SIDR 0.0000 36270 30 H11 -0.9845 11.9252 3.8019 H 1 SIDR 0.0000 36271 31 H12 -0.6920 10.8458 2.4284 H 1 SIDR 0.0000 36272 32 H13 -0.5058 12.5931 2.2385 H 1 SIDR 0.0000 36273 33 H14 3.0470 11.4356 2.2608 H 1 SIDR 0.0000 36274 34 H15 1.8174 12.3315 1.3629 H 1 SIDR 0.0000 36275 35 H16 1.7010 10.5720 1.5010 H 1 SIDR 0.0000 36276 36 H17 1.0594 13.0749 4.9858 H 1 SIDR 0.0000 36277 37 H18 1.2887 13.8174 3.4023 H 1 SIDR 0.0000 36278 38 H19 2.6361 12.9970 4.1694 H 1 SIDR 0.0000 36279@<TRIPOS>BOND 36280 1 1 15 1 36281 2 1 13 1 36282 3 1 4 2 36283 4 1 2 2 36284 5 3 14 1 36285 6 3 8 2 36286 7 3 5 1 36287 8 5 6 2 36288 9 6 7 1 36289 10 7 16 1 36290 11 7 8 am 36291 12 8 9 1 36292 13 9 20 1 36293 14 9 11 1 36294 15 9 10 1 36295 16 10 19 1 36296 17 10 18 1 36297 18 10 17 1 36298 19 11 12 2 36299 20 12 13 1 36300 21 14 23 1 36301 22 14 22 1 36302 23 14 21 1 36303 24 15 26 1 36304 25 15 25 1 36305 26 15 24 1 36306 27 16 29 1 36307 28 16 28 1 36308 29 16 27 1 36309 30 17 32 1 36310 31 17 31 1 36311 32 17 30 1 36312 33 18 35 1 36313 34 18 34 1 36314 35 18 33 1 36315 36 19 38 1 36316 37 19 37 1 36317 38 19 36 1 36318@<TRIPOS>SUBSTRUCTURE 36319 1 SIDR 1 36320@<TRIPOS>COMMENT 36321COMMENT 5-(6-METHYLSULFONYL-2,2-DIMETHYL-4,5,6-TRIAZAHEX-4-EN-3-YL) 36322@<TRIPOS>MOLECULE 36323SINMIL 36324 40 40 1 0 0 36325SMALL 36326USER_CHARGES 36327@<TRIPOS>ATOM 36328 1 P1 -0.0543 0.5004 8.3368 P 1 SINM -0.4129 36329 2 N1 -1.3752 -1.3672 9.9950 N.3 1 SINM -0.9280 36330 3 N2 -1.3752 2.8084 7.3637 N.3 1 SINM -0.9280 36331 4 C1 -1.3752 -0.8286 8.6131 C.3 1 SINM 0.7180 36332 5 C2 -1.3752 1.3331 7.2779 C.3 1 SINM 0.7180 36333 6 C3 0.9425 -0.2639 6.9689 C.3 1 SINM 0.1669 36334 7 C4 2.0508 -1.1644 7.4816 C.3 1 SINM 0.0000 36335 8 C5 -0.1427 -2.2005 10.2310 C.3 1 SINM 0.5030 36336 9 C6 -2.6111 3.3614 6.6992 C.3 1 SINM 0.5030 36337 10 H1 -1.3752 -0.5961 10.6754 H 1 SINM 0.4500 36338 11 H2 -1.3752 3.1104 8.3468 H 1 SINM 0.4500 36339 12 H3 -1.3752 -1.5741 7.8134 H 1 SINM 0.0000 36340 13 H4 -1.3752 0.9309 6.2602 H 1 SINM 0.0000 36341 14 H5 0.2992 -0.8264 6.2843 H 1 SINM 0.0000 36342 15 H6 1.3926 0.5503 6.3902 H 1 SINM 0.0000 36343 16 H7 2.6705 -1.5070 6.6462 H 1 SINM 0.0000 36344 17 H8 1.6493 -2.0533 7.9760 H 1 SINM 0.0000 36345 18 H9 2.7026 -0.6430 8.1908 H 1 SINM 0.0000 36346 19 H10 -0.0851 -2.9772 9.4633 H 1 SINM 0.0000 36347 20 H11 0.7356 -1.5524 10.2205 H 1 SINM 0.0000 36348 21 H12 -0.2264 -2.6517 11.2242 H 1 SINM 0.0000 36349 22 H13 -2.6643 2.9840 5.6739 H 1 SINM 0.0000 36350 23 H14 -2.5343 4.4526 6.7028 H 1 SINM 0.0000 36351 24 H15 -3.4904 3.0717 7.2783 H 1 SINM 0.0000 36352 25 P1A -2.6961 0.5004 8.3368 P 1 SINM -0.4129 36353 26 C5A -2.6078 -2.2005 10.2310 C.3 1 SINM 0.5030 36354 27 C6A -0.1393 3.3614 6.6992 C.3 1 SINM 0.5030 36355 28 C3A -3.6929 -0.2638 6.9689 C.3 1 SINM 0.1669 36356 29 H10A -2.6653 -2.9772 9.4633 H 1 SINM 0.0000 36357 30 H11A -3.4861 -1.5524 10.2205 H 1 SINM 0.0000 36358 31 H12A -2.5241 -2.6517 11.2242 H 1 SINM 0.0000 36359 32 H13A -0.0861 2.9840 5.6739 H 1 SINM 0.0000 36360 33 H14A -0.2161 4.4526 6.7028 H 1 SINM 0.0000 36361 34 H15A 0.7400 3.0717 7.2783 H 1 SINM 0.0000 36362 35 C4A -4.8013 -1.1644 7.4816 C.3 1 SINM 0.0000 36363 36 H5A -3.0496 -0.8264 6.2843 H 1 SINM 0.0000 36364 37 H6A -4.1430 0.5504 6.3902 H 1 SINM 0.0000 36365 38 H7A -5.4210 -1.5070 6.6462 H 1 SINM 0.0000 36366 39 H8A -4.3998 -2.0533 7.9760 H 1 SINM 0.0000 36367 40 H9A -5.4531 -0.6430 8.1908 H 1 SINM 0.0000 36368@<TRIPOS>BOND 36369 1 1 4 1 36370 2 1 5 1 36371 3 1 6 1 36372 4 2 4 1 36373 5 2 8 1 36374 6 2 10 1 36375 7 2 26 1 36376 8 3 5 1 36377 9 3 9 1 36378 10 3 11 1 36379 11 3 27 1 36380 12 4 12 1 36381 13 4 25 1 36382 14 5 13 1 36383 15 5 25 1 36384 16 6 7 1 36385 17 6 14 1 36386 18 6 15 1 36387 19 7 16 1 36388 20 7 17 1 36389 21 7 18 1 36390 22 8 19 1 36391 23 8 20 1 36392 24 8 21 1 36393 25 9 22 1 36394 26 9 23 1 36395 27 9 24 1 36396 28 25 28 1 36397 29 26 29 1 36398 30 26 30 1 36399 31 26 31 1 36400 32 27 32 1 36401 33 27 33 1 36402 34 27 34 1 36403 35 28 35 1 36404 36 28 36 1 36405 37 28 37 1 36406 38 35 38 1 36407 39 35 39 1 36408 40 35 40 1 36409@<TRIPOS>SUBSTRUCTURE 36410 1 SINM 1 36411@<TRIPOS>COMMENT 36412COMMENT 1,3-DIETHYL-2,4-BIS(DIMETHYLAMINO)-1LAMBDA-3-,3LAMBDA-3--DI 36413@<TRIPOS>MOLECULE 36414SIYLOB 36415 38 38 1 0 0 36416SMALL 36417USER_CHARGES 36418@<TRIPOS>ATOM 36419 1 S1 2.3159 5.5863 4.3256 S.3 1 UNCH -0.4600 36420 2 P1 2.7268 1.6314 6.0127 P 1 UNCH 1.2424 36421 3 O1 3.2286 1.9332 7.3957 O.2 1 UNCH -0.7000 36422 4 O2 3.5609 0.4720 5.2553 O.3 1 UNCH -0.5512 36423 5 O3 1.2291 1.0290 5.9814 O.3 1 UNCH -0.5512 36424 6 N1 4.0324 3.6749 4.9577 N.3 1 UNCH -0.9000 36425 7 C1 3.9869 4.8845 4.1307 C.3 1 UNCH 0.5000 36426 8 C2 2.6837 3.0412 4.8763 C.3 1 UNCH 0.2700 36427 9 C3 1.6316 4.1192 5.1851 C.3 1 UNCH 0.2300 36428 10 C4 5.1113 5.8824 4.5018 C.3 1 UNCH 0.0000 36429 11 C5 5.0957 7.1362 3.6162 C.3 1 UNCH 0.0000 36430 12 C6 6.4961 5.2261 4.3907 C.3 1 UNCH 0.0000 36431 13 C7 1.4894 4.4747 6.6685 C.3 1 UNCH 0.0000 36432 14 C8 0.2648 3.7884 4.5837 C.3 1 UNCH 0.0000 36433 15 C9 0.9588 -0.0454 6.8604 C.3 1 UNCH 0.2800 36434 16 C10 4.9623 0.6217 5.1461 C.3 1 UNCH 0.2800 36435 17 H1 4.1932 3.9528 5.9305 H 1 UNCH 0.3600 36436 18 H2 4.0963 4.5932 3.0791 H 1 UNCH 0.0000 36437 19 H3 2.5445 2.6358 3.8651 H 1 UNCH 0.0000 36438 20 H4 4.9836 6.2051 5.5443 H 1 UNCH 0.0000 36439 21 H5 5.9396 7.7919 3.8576 H 1 UNCH 0.0000 36440 22 H6 5.1685 6.8717 2.5557 H 1 UNCH 0.0000 36441 23 H7 4.1848 7.7246 3.7601 H 1 UNCH 0.0000 36442 24 H8 7.2873 5.9455 4.6285 H 1 UNCH 0.0000 36443 25 H9 6.6750 4.8499 3.3776 H 1 UNCH 0.0000 36444 26 H10 6.6013 4.3896 5.0888 H 1 UNCH 0.0000 36445 27 H11 2.4480 4.7229 7.1372 H 1 UNCH 0.0000 36446 28 H12 1.0548 3.6407 7.2302 H 1 UNCH 0.0000 36447 29 H13 0.8189 5.3308 6.8129 H 1 UNCH 0.0000 36448 30 H14 -0.4355 4.6256 4.6897 H 1 UNCH 0.0000 36449 31 H15 -0.1911 2.9288 5.0843 H 1 UNCH 0.0000 36450 32 H16 0.3354 3.5446 3.5172 H 1 UNCH 0.0000 36451 33 H17 -0.0583 -0.4004 6.6767 H 1 UNCH 0.0000 36452 34 H18 1.0331 0.2923 7.8975 H 1 UNCH 0.0000 36453 35 H19 1.6575 -0.8677 6.6849 H 1 UNCH 0.0000 36454 36 H20 5.4091 -0.3692 5.0313 H 1 UNCH 0.0000 36455 37 H21 5.3831 1.0923 6.0387 H 1 UNCH 0.0000 36456 38 H22 5.2016 1.2150 4.2605 H 1 UNCH 0.0000 36457@<TRIPOS>BOND 36458 1 1 7 1 36459 2 1 9 1 36460 3 2 3 2 36461 4 2 4 1 36462 5 2 5 1 36463 6 2 8 1 36464 7 4 16 1 36465 8 5 15 1 36466 9 6 7 1 36467 10 6 8 1 36468 11 6 17 1 36469 12 7 10 1 36470 13 7 18 1 36471 14 8 9 1 36472 15 8 19 1 36473 16 9 13 1 36474 17 9 14 1 36475 18 10 11 1 36476 19 10 12 1 36477 20 10 20 1 36478 21 11 21 1 36479 22 11 22 1 36480 23 11 23 1 36481 24 12 24 1 36482 25 12 25 1 36483 26 12 26 1 36484 27 13 27 1 36485 28 13 28 1 36486 29 13 29 1 36487 30 14 30 1 36488 31 14 31 1 36489 32 14 32 1 36490 33 15 33 1 36491 34 15 34 1 36492 35 15 35 1 36493 36 16 36 1 36494 37 16 37 1 36495 38 16 38 1 36496@<TRIPOS>SUBSTRUCTURE 36497 1 UNCH 1 36498@<TRIPOS>COMMENT 36499COMMENT (2RS,4RS)-CIS-3-ISOPROPYL-5,5-DIMETHYL-4-THIAZOLIDINYLPHOSP 36500@<TRIPOS>MOLECULE 36501SIZJIU 36502 38 40 1 0 0 36503SMALL 36504USER_CHARGES 36505@<TRIPOS>ATOM 36506 1 O1 2.3059 5.0164 2.7158 O.3 1 UNCH -0.2960 36507 2 O2 0.2043 6.8965 3.9300 O.3 1 UNCH -0.6800 36508 3 O3 1.1174 2.3786 3.9340 O.3 1 UNCH -0.5600 36509 4 O4 3.2445 1.1548 5.3759 O.3 1 UNCH -0.6800 36510 5 O5 3.6166 -1.6752 4.6051 O.3 1 UNCH -0.6800 36511 6 O6 3.6633 -2.0633 1.8037 O.3 1 UNCH -0.6800 36512 7 O7 1.4724 0.8960 2.1492 O.3 1 UNCH -0.5600 36513 8 O8 0.4945 -1.2232 0.5305 O.3 1 UNCH -0.6800 36514 9 N1 -1.4622 2.3726 1.5937 N.1 1 UNCH -0.5571 36515 10 C1 0.4735 3.3522 3.1017 C.3 1 UNCH 0.5750 36516 11 C2 1.3891 4.0703 2.1377 C.3 1 UNCH -0.0470 36517 12 C3 1.0798 5.5249 2.1736 C.3 1 UNCH -0.0470 36518 13 C4 -0.0388 5.7446 3.1444 C.3 1 UNCH 0.3750 36519 14 C5 -0.0659 4.4773 4.0150 C.3 1 UNCH 0.0000 36520 15 C6 -0.6122 2.7907 2.2670 C.1 1 UNCH 0.3571 36521 16 C7 2.0624 1.5200 3.2819 C.3 1 UNCH 0.5600 36522 17 C8 2.5192 0.4839 4.3315 C.3 1 UNCH 0.2800 36523 18 C9 3.4001 -0.5908 3.6870 C.3 1 UNCH 0.2800 36524 19 C10 2.7446 -1.1550 2.4205 C.3 1 UNCH 0.2800 36525 20 C11 2.3720 -0.0007 1.4810 C.3 1 UNCH 0.2800 36526 21 C12 1.6725 -0.4891 0.2076 C.3 1 UNCH 0.2800 36527 22 H1 1.1247 6.8480 4.2477 H 1 UNCH 0.4000 36528 23 H2 2.6031 1.7432 5.8147 H 1 UNCH 0.4000 36529 24 H3 4.1436 -2.3320 4.1106 H 1 UNCH 0.4000 36530 25 H4 3.1285 -2.6746 1.2610 H 1 UNCH 0.4000 36531 26 H5 -0.1158 -0.5864 0.9537 H 1 UNCH 0.4000 36532 27 H6 1.6504 3.5776 1.2142 H 1 UNCH 0.1000 36533 28 H7 1.0881 6.1344 1.2854 H 1 UNCH 0.1000 36534 29 H8 -0.9869 5.8711 2.6113 H 1 UNCH 0.0000 36535 30 H9 -1.0702 4.2758 4.4054 H 1 UNCH 0.0000 36536 31 H10 0.5816 4.6044 4.8935 H 1 UNCH 0.0000 36537 32 H11 2.9219 2.1286 2.9732 H 1 UNCH 0.0000 36538 33 H12 1.6509 0.0091 4.8057 H 1 UNCH 0.0000 36539 34 H13 4.3938 -0.1829 3.4631 H 1 UNCH 0.0000 36540 35 H14 1.8581 -1.7297 2.7182 H 1 UNCH 0.0000 36541 36 H15 3.2700 0.5509 1.1730 H 1 UNCH 0.0000 36542 37 H16 2.3278 -1.1364 -0.3825 H 1 UNCH 0.0000 36543 38 H17 1.3722 0.3587 -0.4174 H 1 UNCH 0.0000 36544@<TRIPOS>BOND 36545 1 1 11 1 36546 2 1 12 1 36547 3 2 13 1 36548 4 2 22 1 36549 5 3 10 1 36550 6 3 16 1 36551 7 4 17 1 36552 8 4 23 1 36553 9 5 18 1 36554 10 5 24 1 36555 11 6 19 1 36556 12 6 25 1 36557 13 7 16 1 36558 14 7 20 1 36559 15 8 21 1 36560 16 8 26 1 36561 17 9 15 3 36562 18 10 11 1 36563 19 10 14 1 36564 20 10 15 1 36565 21 11 12 1 36566 22 11 27 1 36567 23 12 13 1 36568 24 12 28 1 36569 25 13 14 1 36570 26 13 29 1 36571 27 14 30 1 36572 28 14 31 1 36573 29 16 17 1 36574 30 16 32 1 36575 31 17 18 1 36576 32 17 33 1 36577 33 18 19 1 36578 34 18 34 1 36579 35 19 20 1 36580 36 19 35 1 36581 37 20 21 1 36582 38 20 36 1 36583 39 21 37 1 36584 40 21 38 1 36585@<TRIPOS>SUBSTRUCTURE 36586 1 UNCH 1 36587@<TRIPOS>COMMENT 36588COMMENT (1R,2R,3R,4R)-1-(BETA-D-GLUCOPYRANOSYLOXY)-2,3-EPOXY-4-HYDR 36589@<TRIPOS>MOLECULE 36590SIZWUT 36591 25 26 1 0 0 36592SMALL 36593USER_CHARGES 36594@<TRIPOS>ATOM 36595 1 S1 4.8274 0.4612 -0.1446 S.3 1 UNCH -0.0800 36596 2 C1 5.1186 2.1492 -0.3608 C.2 1 UNCH 0.1981 36597 3 N1 6.3898 2.5059 -0.3013 N.2 1 UNCH -0.5653 36598 4 C2 7.1955 1.3883 -0.0530 C.2 1 UNCH 0.1412 36599 5 C3 6.5043 0.1977 0.0588 C.2 1 UNCH -0.1100 36600 6 C4 8.6483 1.5041 0.0730 C.2 1 UNCH 0.7160 36601 7 N2 9.1126 2.7804 -0.0660 N.3 1 UNCH -0.8000 36602 8 O1 9.4003 0.5602 0.2867 O.2 1 UNCH -0.5700 36603 9 C5 3.9831 3.1096 -0.6219 C.3 1 UNCH 0.5982 36604 10 C6 3.1954 2.9066 -1.8712 C.2 1 UNCH -0.2882 36605 11 C7 1.8984 2.8012 -1.5857 C.2 1 UNCH -0.2882 36606 12 C8 1.6913 2.9267 -0.1190 C.3 1 UNCH 0.4182 36607 13 C9 0.9522 1.7427 0.5118 C.3 1 UNCH 0.2800 36608 14 O2 3.0211 2.9927 0.4569 O.3 1 UNCH -0.5600 36609 15 O3 0.8303 1.9372 1.9221 O.3 1 UNCH -0.6800 36610 16 H1 6.9062 -0.7886 0.2471 H 1 UNCH 0.1500 36611 17 H2 10.0969 2.9646 0.0515 H 1 UNCH 0.3700 36612 18 H3 8.4527 3.5379 -0.1935 H 1 UNCH 0.3700 36613 19 H4 4.3725 4.1345 -0.5991 H 1 UNCH 0.0000 36614 20 H5 3.6294 2.8725 -2.8596 H 1 UNCH 0.1500 36615 21 H6 1.1044 2.6704 -2.3066 H 1 UNCH 0.1500 36616 22 H7 1.1852 3.8663 0.1289 H 1 UNCH 0.0000 36617 23 H8 -0.0539 1.6363 0.0947 H 1 UNCH 0.0000 36618 24 H9 1.4949 0.8039 0.3591 H 1 UNCH 0.0000 36619 25 H10 1.7267 2.1706 2.2332 H 1 UNCH 0.4000 36620@<TRIPOS>BOND 36621 1 1 2 1 36622 2 1 5 1 36623 3 2 3 2 36624 4 2 9 1 36625 5 3 4 1 36626 6 4 5 2 36627 7 4 6 1 36628 8 5 16 1 36629 9 6 7 am 36630 10 6 8 2 36631 11 7 17 1 36632 12 7 18 1 36633 13 9 10 1 36634 14 9 14 1 36635 15 9 19 1 36636 16 10 11 2 36637 17 10 20 1 36638 18 11 12 1 36639 19 11 21 1 36640 20 12 13 1 36641 21 12 14 1 36642 22 12 22 1 36643 23 13 15 1 36644 24 13 23 1 36645 25 13 24 1 36646 26 15 25 1 36647@<TRIPOS>SUBSTRUCTURE 36648 1 UNCH 1 36649@<TRIPOS>COMMENT 36650COMMENT 2-(2',3'-DIDEOXY-BETA-D-GLYCERO-PENT-2-ENOFURANOSYL)THIAZOL 36651@<TRIPOS>MOLECULE 36652SLFNMB04 36653 28 29 1 0 0 36654SMALL 36655USER_CHARGES 36656@<TRIPOS>ATOM 36657 1 C1 9.6868 2.4212 -7.0696 C.2 1 UNCH 0.1000 36658 2 C2 9.1657 3.2196 -6.0461 C.2 1 UNCH -0.1500 36659 3 C3 8.9162 2.6861 -4.7791 C.2 1 UNCH -0.1500 36660 4 C4 9.2232 1.3475 -4.5257 C.2 1 UNCH -0.0090 36661 5 C5 9.8105 0.5561 -5.5139 C.2 1 UNCH -0.1500 36662 6 C6 10.0543 1.1038 -6.7762 C.2 1 UNCH -0.1500 36663 7 N1 10.0445 2.9941 -8.2939 N.3 1 UNCH -0.9000 36664 8 S1 8.9087 0.6764 -2.9105 S.1 1 UNCH 1.4470 36665 9 O1 9.3893 1.6451 -1.9485 O.2 1 UNCH -0.6500 36666 10 O2 9.3681 -0.6962 -2.8910 O.2 1 UNCH -0.6500 36667 11 N2 7.2503 0.6950 -2.8251 N.3 1 UNCH -0.7030 36668 12 C7 6.3900 -0.0502 -3.6075 C.2 1 UNCH 0.4338 36669 13 C8 6.6682 -1.1452 -4.4491 C.2 1 UNCH -0.1500 36670 14 C9 5.4472 -1.4914 -4.9734 C.2 1 UNCH -0.0400 36671 15 O3 4.4964 -0.6573 -4.4759 O.3 1 UNCH -0.0191 36672 16 N3 5.0879 0.2463 -3.6114 N.2 1 UNCH -0.4097 36673 17 C10 4.9841 -2.5315 -5.9075 C.3 1 UNCH 0.1800 36674 18 H1 8.9537 4.2705 -6.2281 H 1 UNCH 0.1500 36675 19 H2 8.5042 3.3218 -3.9992 H 1 UNCH 0.1500 36676 20 H3 10.0991 -0.4725 -5.3114 H 1 UNCH 0.1500 36677 21 H4 10.5418 0.4926 -7.5320 H 1 UNCH 0.1500 36678 22 H5 9.4995 3.8128 -8.5458 H 1 UNCH 0.4000 36679 23 H6 10.1210 2.3312 -9.0588 H 1 UNCH 0.4000 36680 24 H7 6.8413 1.4267 -2.2508 H 1 UNCH 0.4200 36681 25 H8 7.6112 -1.6332 -4.6413 H 1 UNCH 0.1500 36682 26 H9 4.2595 -3.1904 -5.4196 H 1 UNCH 0.0000 36683 27 H10 5.8200 -3.1448 -6.2581 H 1 UNCH 0.0000 36684 28 H11 4.5056 -2.0776 -6.7807 H 1 UNCH 0.0000 36685@<TRIPOS>BOND 36686 1 1 2 2 36687 2 1 6 1 36688 3 1 7 1 36689 4 2 3 1 36690 5 2 18 1 36691 6 3 4 2 36692 7 3 19 1 36693 8 4 5 1 36694 9 4 8 1 36695 10 5 6 2 36696 11 5 20 1 36697 12 6 21 1 36698 13 7 22 1 36699 14 7 23 1 36700 15 8 9 2 36701 16 8 10 2 36702 17 8 11 1 36703 18 11 12 am 36704 19 11 24 1 36705 20 12 13 1 36706 21 12 16 2 36707 22 13 14 2 36708 23 13 25 1 36709 24 14 15 1 36710 25 14 17 1 36711 26 15 16 1 36712 27 17 26 1 36713 28 17 27 1 36714 29 17 28 1 36715@<TRIPOS>SUBSTRUCTURE 36716 1 UNCH 1 36717@<TRIPOS>COMMENT 36718COMMENT N-(5-METHYL-3-ISOXAZOLYL)-SULFANILAMIDE (FORM II, DRUG) SUL 36719@<TRIPOS>MOLECULE 36720SOGVOZ 36721 27 28 1 0 0 36722SMALL 36723USER_CHARGES 36724@<TRIPOS>ATOM 36725 1 O1 6.1946 0.6917 0.3111 O.2 1 UNCH -0.5700 36726 2 O2 6.0493 3.5767 -0.6898 O.3 1 UNCH -0.5200 36727 3 O3 6.8527 3.2231 -2.7184 O.2 1 UNCH -0.5200 36728 4 N1 6.9208 3.1934 -1.4823 N.2 1 UNCH 0.9610 36729 5 N2 9.3645 3.2319 -1.2666 N.2 1 UNCH -0.5653 36730 6 N3 9.6441 1.6770 0.2881 N.3 1 UNCH 0.0476 36731 7 N4 9.2204 0.4315 2.2544 N.3 1 UNCH -0.6390 36732 8 N5 7.9492 0.0523 1.6894 N.3 1 UNCH -0.3511 36733 9 C1 7.3608 0.8127 0.6631 C.2 1 UNCH 0.7150 36734 10 C2 8.2897 1.7054 0.0373 C.2 1 UNCH -0.2366 36735 11 C3 8.1399 2.6937 -0.9071 C.2 1 UNCH 0.3062 36736 12 C4 10.2471 2.5808 -0.5391 C.2 1 UNCH 0.0365 36737 13 C5 10.2617 0.7447 1.2351 C.3 1 UNCH 0.5256 36738 14 C6 11.4468 1.3777 1.9820 C.3 1 UNCH 0.0000 36739 15 C7 10.7158 -0.5382 0.5253 C.3 1 UNCH 0.0000 36740 16 C8 7.1430 -0.8770 2.4594 C.3 1 UNCH 0.3001 36741 17 H1 9.0538 1.2634 2.8287 H 1 UNCH 0.3600 36742 18 H2 11.3189 2.7331 -0.5787 H 1 UNCH 0.1500 36743 19 H3 12.2816 1.5883 1.3039 H 1 UNCH 0.0000 36744 20 H4 11.8264 0.7090 2.7638 H 1 UNCH 0.0000 36745 21 H5 11.1657 2.3250 2.4581 H 1 UNCH 0.0000 36746 22 H6 11.1173 -1.2665 1.2392 H 1 UNCH 0.0000 36747 23 H7 11.5023 -0.3221 -0.2075 H 1 UNCH 0.0000 36748 24 H8 9.8961 -1.0208 -0.0196 H 1 UNCH 0.0000 36749 25 H9 7.7804 -1.6674 2.8661 H 1 UNCH 0.0000 36750 26 H10 6.3728 -1.3262 1.8260 H 1 UNCH 0.0000 36751 27 H11 6.6586 -0.3299 3.2736 H 1 UNCH 0.0000 36752@<TRIPOS>BOND 36753 1 1 9 2 36754 2 2 4 1 36755 3 3 4 2 36756 4 4 11 1 36757 5 5 11 1 36758 6 5 12 2 36759 7 6 10 1 36760 8 6 12 am 36761 9 6 13 1 36762 10 7 8 1 36763 11 7 13 1 36764 12 7 17 1 36765 13 8 9 am 36766 14 8 16 1 36767 15 9 10 1 36768 16 10 11 2 36769 17 12 18 1 36770 18 13 14 1 36771 19 13 15 1 36772 20 14 19 1 36773 21 14 20 1 36774 22 14 21 1 36775 23 15 22 1 36776 24 15 23 1 36777 25 15 24 1 36778 26 16 25 1 36779 27 16 26 1 36780 28 16 27 1 36781@<TRIPOS>SUBSTRUCTURE 36782 1 UNCH 1 36783@<TRIPOS>COMMENT 36784COMMENT 1,2,3,4-TETRAHYDRO-2,4,4-TRIMETHYL-8-NITROIMIDAZO(1,5-D)(1, 36785@<TRIPOS>MOLECULE 36786SOHXOC 36787 32 32 1 0 0 36788SMALL 36789USER_CHARGES 36790@<TRIPOS>ATOM 36791 1 C1 6.0774 5.6340 -2.3123 C.2 1 SOHX 1.2000 36792 2 C2 4.3126 3.2819 -0.3313 C.2 1 SOHX 0.3746 36793 3 C3 5.1424 2.0257 -0.4752 C.3 1 SOHX 0.0610 36794 4 C4 3.1037 3.2329 0.5265 C.2 1 SOHX 0.0288 36795 5 C5 2.1734 2.2790 0.7137 C.2 1 SOHX 0.1648 36796 6 C6 2.0382 0.9695 0.0229 C.3 1 SOHX 0.1382 36797 7 C7 2.6331 4.3386 1.3494 C.2 1 SOHX 0.3756 36798 8 C8 0.1259 2.1990 2.2032 C.2 1 SOHX 1.2000 36799 9 N1 7.1666 5.7116 -3.0847 N.3 1 SOHX -0.9667 36800 10 N2 5.3181 6.7199 -2.1430 N.3 1 SOHX -0.9667 36801 11 N3 5.7389 4.4550 -1.6995 N.2 1 SOHX -0.6487 36802 12 N4 4.6237 4.4153 -0.9062 N.2 1 SOHX -0.3180 36803 13 N5 1.5474 4.0726 1.9932 N.2 1 SOHX -0.3180 36804 14 N6 1.2558 2.7817 1.6281 N.2 1 SOHX -0.5017 36805 15 N7 -0.2297 0.9118 2.0590 N.3 1 SOHX -0.9667 36806 16 N8 -0.6630 2.9714 2.9742 N.3 1 SOHX -0.9667 36807 17 H1 6.3442 3.6575 -1.8765 H 1 SOHX 0.4500 36808 18 H2 3.1839 5.2887 1.3884 H 1 SOHX 0.0600 36809 19 H3 7.4214 6.5806 -3.5401 H 1 SOHX 0.4500 36810 20 H4 7.7804 4.9232 -3.2449 H 1 SOHX 0.4500 36811 21 H5 4.4940 6.6353 -1.5617 H 1 SOHX 0.4500 36812 22 H6 5.5254 7.6111 -2.5720 H 1 SOHX 0.4500 36813 23 H7 5.0645 1.6526 -1.5000 H 1 SOHX 0.0000 36814 24 H8 4.8208 1.2457 0.2188 H 1 SOHX 0.0000 36815 25 H9 6.1891 2.2480 -0.2470 H 1 SOHX 0.0000 36816 26 H10 2.2835 0.1477 0.7015 H 1 SOHX 0.0000 36817 27 H11 1.0202 0.8375 -0.3565 H 1 SOHX 0.0000 36818 28 H12 2.6956 0.8935 -0.8475 H 1 SOHX 0.0000 36819 29 H13 0.3423 0.2240 1.5989 H 1 SOHX 0.4500 36820 30 H14 -1.0790 0.5671 2.4907 H 1 SOHX 0.4500 36821 31 H15 -0.3826 3.9394 3.0998 H 1 SOHX 0.4500 36822 32 H16 -1.4946 2.6411 3.4412 H 1 SOHX 0.4500 36823@<TRIPOS>BOND 36824 1 1 11 2 36825 2 1 10 am 36826 3 1 9 am 36827 4 2 12 2 36828 5 2 4 1 36829 6 2 3 1 36830 7 3 25 1 36831 8 3 24 1 36832 9 3 23 1 36833 10 4 7 1 36834 11 4 5 2 36835 12 5 14 1 36836 13 5 6 1 36837 14 6 28 1 36838 15 6 27 1 36839 16 6 26 1 36840 17 7 18 1 36841 18 7 13 2 36842 19 8 16 am 36843 20 8 15 am 36844 21 8 14 2 36845 22 9 20 1 36846 23 9 19 1 36847 24 10 22 1 36848 25 10 21 1 36849 26 11 17 1 36850 27 11 12 1 36851 28 13 14 1 36852 29 15 30 1 36853 30 15 29 1 36854 31 16 32 1 36855 32 16 31 1 36856@<TRIPOS>SUBSTRUCTURE 36857 1 SOHX 1 36858@<TRIPOS>COMMENT 36859COMMENT 4-((1-AMIDINIOHYDRAZONO)ETHYL)-5-METHYL-1-PYRAZOLECARBOXAMI 36860@<TRIPOS>MOLECULE 36861SOJNEK 36862 22 22 1 0 0 36863SMALL 36864USER_CHARGES 36865@<TRIPOS>ATOM 36866 1 S1 8.4822 -0.5375 1.5450 S.3 1 UNCH -0.2820 36867 2 C1 6.7368 -0.7139 1.7038 C.2 1 UNCH 0.6140 36868 3 N1 6.1056 -1.2684 0.7049 N.2 1 UNCH -0.4920 36869 4 N2 7.0270 -1.6019 -0.2596 N.3 1 UNCH -0.3771 36870 5 C2 8.3434 -1.2348 -0.0658 C.2 1 UNCH 0.6410 36871 6 S2 5.8580 -0.1670 3.1473 S.1 1 UNCH 1.4150 36872 7 O1 6.3175 -0.9668 4.2622 O.2 1 UNCH -0.6500 36873 8 N3 4.2175 -0.5498 2.9708 N.3 1 UNCH -0.9780 36874 9 O2 5.9097 1.2787 3.1639 O.2 1 UNCH -0.6500 36875 10 C3 6.5172 -2.0343 -1.5462 C.3 1 UNCH 0.3691 36876 11 N4 9.3055 -1.3990 -0.9139 N.2 1 UNCH -0.6610 36877 12 C4 10.5487 -0.9283 -0.5875 C.2 1 UNCH 0.7200 36878 13 O3 10.8411 0.2614 -0.5433 O.2 1 UNCH -0.5700 36879 14 C5 11.5721 -2.0092 -0.3661 C.3 1 UNCH 0.0610 36880 15 H1 3.9245 -1.1444 3.7478 H 1 UNCH 0.4200 36881 16 H2 3.6744 0.3133 2.9114 H 1 UNCH 0.4200 36882 17 H3 11.8113 -2.4869 -1.3195 H 1 UNCH 0.0000 36883 18 H4 11.1848 -2.7523 0.3362 H 1 UNCH 0.0000 36884 19 H5 12.4811 -1.5728 0.0571 H 1 UNCH 0.0000 36885 20 H6 7.1875 -2.7671 -2.0070 H 1 UNCH 0.0000 36886 21 H7 5.5353 -2.5078 -1.4392 H 1 UNCH 0.0000 36887 22 H8 6.4152 -1.1783 -2.2208 H 1 UNCH 0.0000 36888@<TRIPOS>BOND 36889 1 1 2 1 36890 2 1 5 1 36891 3 2 3 2 36892 4 2 6 1 36893 5 3 4 1 36894 6 4 5 am 36895 7 4 10 1 36896 8 5 11 2 36897 9 6 7 2 36898 10 6 8 1 36899 11 6 9 2 36900 12 8 15 1 36901 13 8 16 1 36902 14 10 20 1 36903 15 10 21 1 36904 16 10 22 1 36905 17 11 12 am 36906 18 12 13 2 36907 19 12 14 1 36908 20 14 17 1 36909 21 14 18 1 36910 22 14 19 1 36911@<TRIPOS>SUBSTRUCTURE 36912 1 UNCH 1 36913@<TRIPOS>COMMENT 36914COMMENT N-(3-METHYL-5-SULFAMOYL-1,3,4-THIADIAZOL-2(3H)-YLIDENE)ACET 36915@<TRIPOS>MOLECULE 36916SOMKIO 36917 23 24 1 0 0 36918SMALL 36919USER_CHARGES 36920@<TRIPOS>ATOM 36921 1 S1 0.0494 8.0734 6.5518 S.2 1 SOMK 0.1345 36922 2 BR1 1.2250 10.6781 8.5765 BR 1 SOMK -0.2190 36923 3 BR2 1.4844 8.6250 11.0146 BR 1 SOMK -0.2190 36924 4 N1 2.1268 7.1322 8.0173 N.3 1 SOMK -0.5851 36925 5 N2 1.7162 4.0074 6.7141 N.1 1 SOMK -0.5571 36926 6 O1 -1.0303 7.0421 6.4142 O.2 1 SOMK -0.5000 36927 7 O2 3.9522 8.5507 8.2881 O.2 1 SOMK -0.5700 36928 8 C1 1.5709 7.4158 5.6673 C.3 1 SOMK 0.1935 36929 9 C2 2.3628 6.5665 6.6953 C.3 1 SOMK 0.5001 36930 10 C3 0.7991 7.7264 8.2627 C.3 1 SOMK 0.3970 36931 11 C4 1.5036 8.8351 9.0844 C.3 1 SOMK 0.4910 36932 12 C5 2.8002 8.2331 8.4667 C.2 1 SOMK 0.5770 36933 13 C6 1.9869 5.1361 6.7032 C.1 1 SOMK 0.3571 36934 14 C7 2.3865 8.6397 5.2026 C.3 1 SOMK 0.0000 36935 15 C8 1.1312 6.6537 4.4056 C.3 1 SOMK 0.0000 36936 16 H1 3.4368 6.6302 6.4788 H 1 SOMK 0.0000 36937 17 H2 0.1577 7.0561 8.8458 H 1 SOMK 0.0000 36938 18 H3 2.6714 9.3000 6.0246 H 1 SOMK 0.0000 36939 19 H4 1.8147 9.2519 4.4946 H 1 SOMK 0.0000 36940 20 H5 3.3063 8.3236 4.6976 H 1 SOMK 0.0000 36941 21 H6 0.4531 5.8234 4.6291 H 1 SOMK 0.0000 36942 22 H7 1.9989 6.2461 3.8745 H 1 SOMK 0.0000 36943 23 H8 0.5966 7.3123 3.7105 H 1 SOMK 0.0000 36944@<TRIPOS>BOND 36945 1 1 10 1 36946 2 1 8 1 36947 3 1 6 2 36948 4 2 11 1 36949 5 3 11 1 36950 6 4 12 am 36951 7 4 10 1 36952 8 4 9 1 36953 9 5 13 3 36954 10 7 12 2 36955 11 8 15 1 36956 12 8 14 1 36957 13 8 9 1 36958 14 9 16 1 36959 15 9 13 1 36960 16 10 17 1 36961 17 10 11 1 36962 18 11 12 1 36963 19 14 20 1 36964 20 14 19 1 36965 21 14 18 1 36966 22 15 23 1 36967 23 15 22 1 36968 24 15 21 1 36969@<TRIPOS>SUBSTRUCTURE 36970 1 SOMK 1 36971@<TRIPOS>COMMENT 36972COMMENT (2S(2ALPHA,4ALPHA(R*),5ALPHA))-6,6-DIBROMO-2,2-DIMETHYL-7-O 36973@<TRIPOS>MOLECULE 36974SONZIE 36975 36 38 1 0 0 36976SMALL 36977USER_CHARGES 36978@<TRIPOS>ATOM 36979 1 S1 2.8112 5.3942 3.7332 S.3 1 UNCH -0.0800 36980 2 N1 4.2114 4.5843 5.7409 N.2 1 UNCH -0.5653 36981 3 N2 2.7797 6.3617 6.2325 N.3 1 UNCH -0.8840 36982 4 N3 6.6840 0.8712 3.4858 N.3 1 UNCH -0.8100 36983 5 C1 3.3101 5.4665 5.3815 C.2 1 UNCH 0.4621 36984 6 C2 4.5460 3.8081 4.6540 C.2 1 UNCH 0.1812 36985 7 C3 3.8983 4.1098 3.4794 C.2 1 UNCH -0.1400 36986 8 C4 4.0953 3.4270 2.1771 C.3 1 UNCH 0.1800 36987 9 C5 5.3873 2.5950 2.2222 C.3 1 UNCH 0.0000 36988 10 C6 5.5001 1.7849 3.5485 C.3 1 UNCH 0.4082 36989 11 C7 5.5276 2.7697 4.7367 C.2 1 UNCH -0.0922 36990 12 C8 6.4240 2.6767 5.7336 C.2 1 UNCH -0.2882 36991 13 C9 7.4338 1.5790 5.7688 C.3 1 UNCH 0.1382 36992 14 C10 7.0540 0.4164 4.8443 C.3 1 UNCH 0.2700 36993 15 C11 6.4156 -0.3016 2.6251 C.3 1 UNCH 0.2700 36994 16 C12 7.7082 -0.9908 2.1667 C.3 1 UNCH 0.0000 36995 17 C13 7.4136 -2.1272 1.1975 C.3 1 UNCH 0.0000 36996 18 H2 4.5954 1.1692 3.6699 H 1 UNCH 0.0000 36997 19 H3 6.4395 3.4118 6.5337 H 1 UNCH 0.1500 36998 20 H4 1.8555 6.7115 6.0139 H 1 UNCH 0.4000 36999 21 H5 2.9096 6.1354 7.2122 H 1 UNCH 0.4000 37000 22 H6 4.1526 4.1479 1.3539 H 1 UNCH 0.0000 37001 23 H7 3.2422 2.7658 1.9823 H 1 UNCH 0.0000 37002 24 H8 6.2551 3.2639 2.1307 H 1 UNCH 0.0000 37003 25 H9 5.3988 1.9537 1.3359 H 1 UNCH 0.0000 37004 26 H10 7.5226 1.2016 6.7940 H 1 UNCH 0.0000 37005 27 H11 8.4111 1.9870 5.4850 H 1 UNCH 0.0000 37006 28 H12 6.2268 -0.1509 5.2937 H 1 UNCH 0.0000 37007 29 H13 7.9175 -0.2561 4.8087 H 1 UNCH 0.0000 37008 30 H14 5.8805 -0.0035 1.7184 H 1 UNCH 0.0000 37009 31 H15 5.7613 -1.0200 3.1367 H 1 UNCH 0.0000 37010 32 H16 8.2603 -1.4016 3.0180 H 1 UNCH 0.0000 37011 33 H17 8.3633 -0.2627 1.6734 H 1 UNCH 0.0000 37012 34 H18 8.3453 -2.6077 0.8829 H 1 UNCH 0.0000 37013 35 H19 6.9036 -1.7580 0.3020 H 1 UNCH 0.0000 37014 36 H20 6.7802 -2.8872 1.6661 H 1 UNCH 0.0000 37015@<TRIPOS>BOND 37016 1 1 5 1 37017 2 1 7 1 37018 3 2 5 2 37019 4 2 6 1 37020 5 3 5 am 37021 6 3 20 1 37022 7 3 21 1 37023 8 4 10 1 37024 9 4 14 1 37025 10 4 15 1 37026 11 6 7 2 37027 12 6 11 1 37028 13 7 8 1 37029 14 8 9 1 37030 15 8 22 1 37031 16 8 23 1 37032 17 9 10 1 37033 18 9 24 1 37034 19 9 25 1 37035 20 10 11 1 37036 21 10 18 1 37037 22 11 12 2 37038 23 12 13 1 37039 24 12 19 1 37040 25 13 14 1 37041 26 13 26 1 37042 27 13 27 1 37043 28 14 28 1 37044 29 14 29 1 37045 30 15 16 1 37046 31 15 30 1 37047 32 15 31 1 37048 33 16 17 1 37049 34 16 32 1 37050 35 16 33 1 37051 36 17 34 1 37052 37 17 35 1 37053 38 17 36 1 37054@<TRIPOS>SUBSTRUCTURE 37055 1 UNCH 1 37056@<TRIPOS>COMMENT 37057COMMENT (+-)-4,5,5A,6,7,8-HEXAHYDRO-6-N-PROPYLTHIAZOLO(4,5-F)QUINOL 37058@<TRIPOS>MOLECULE 37059SOPZEC 37060 17 17 1 0 0 37061SMALL 37062USER_CHARGES 37063@<TRIPOS>ATOM 37064 1 S1 1.4379 5.5868 10.4263 S.3 1 UNCH -0.1400 37065 2 S2 3.3550 7.1249 9.4129 S.3 1 UNCH -0.1400 37066 3 O1 5.2136 7.9325 11.6936 O.2 1 UNCH -0.5700 37067 4 N1 -0.6638 4.6087 7.2245 N.1 1 UNCH -0.5571 37068 5 N2 2.4746 7.1328 5.5369 N.1 1 UNCH -0.5571 37069 6 C1 2.8423 6.4899 10.9473 C.2 1 UNCH 0.1090 37070 7 C2 1.9645 6.2158 8.8863 C.2 1 UNCH 0.1090 37071 8 C3 1.4458 6.0478 7.6503 C.2 1 UNCH 0.1610 37072 9 C4 0.2822 5.2546 7.4108 C.1 1 UNCH 0.4921 37073 10 C5 2.0168 6.6481 6.4867 C.1 1 UNCH 0.4921 37074 11 C6 3.2997 6.5976 12.2008 C.2 1 UNCH -0.1046 37075 12 C7 4.5079 7.3903 12.5375 C.2 1 UNCH 0.4946 37076 13 C8 4.8644 7.4717 14.0000 C.3 1 UNCH 0.0610 37077 14 H1 2.7883 6.0970 13.0136 H 1 UNCH 0.1500 37078 15 H2 3.9821 7.3279 14.6298 H 1 UNCH 0.0000 37079 16 H3 5.6098 6.7077 14.2344 H 1 UNCH 0.0000 37080 17 H4 5.2695 8.4644 14.2166 H 1 UNCH 0.0000 37081@<TRIPOS>BOND 37082 1 1 6 1 37083 2 1 7 1 37084 3 2 6 1 37085 4 2 7 1 37086 5 3 12 2 37087 6 4 9 3 37088 7 5 10 3 37089 8 6 11 2 37090 9 7 8 2 37091 10 8 9 1 37092 11 8 10 1 37093 12 11 12 1 37094 13 11 14 1 37095 14 12 13 1 37096 15 13 15 1 37097 16 13 16 1 37098 17 13 17 1 37099@<TRIPOS>SUBSTRUCTURE 37100 1 UNCH 1 37101@<TRIPOS>COMMENT 37102COMMENT 2-ACETONYLIDENE-4-DICYANOMETHYLENE-1,3-DITHIETANE 37103@<TRIPOS>MOLECULE 37104SORBIK 37105 20 21 1 0 0 37106SMALL 37107USER_CHARGES 37108@<TRIPOS>ATOM 37109 1 CL1 -1.8322 0.2952 -1.1619 CL 1 SORB -0.1240 37110 2 CL2 2.6654 -2.4634 -1.7076 CL 1 SORB -0.1230 37111 3 O1 -6.9038 -4.7808 -0.5186 O.3 1 SORB -0.5200 37112 4 O2 -5.6888 -6.5252 0.0260 O.2 1 SORB -0.5200 37113 5 N1 -5.8170 -5.3464 -0.3330 N.2 1 SORB 0.9070 37114 6 N2 -1.0376 -2.3320 -1.1762 N.3 1 SORB 0.5926 37115 7 N3 0.1354 -3.0270 -1.2282 N.2 1 SORB -0.7068 37116 8 N4 0.5361 -0.8129 -1.5890 N.2 1 SORB -0.5653 37117 9 C1 -4.5950 -4.5628 -0.5537 C.2 1 SORB 0.1330 37118 10 C2 -4.6873 -3.2250 -0.9542 C.2 1 SORB -0.1500 37119 11 C3 -3.5222 -2.4727 -1.1668 C.2 1 SORB -0.1500 37120 12 C4 -2.2591 -3.0470 -0.9728 C.2 1 SORB -0.0230 37121 13 C5 -2.1856 -4.4017 -0.5863 C.2 1 SORB -0.1500 37122 14 C6 -3.3441 -5.1570 -0.3719 C.2 1 SORB -0.1500 37123 15 C7 -0.7400 -0.9937 -1.3571 C.2 1 SORB 0.3105 37124 16 C8 1.0283 -2.0764 -1.5049 C.2 1 SORB 0.6390 37125 17 H1 -5.6558 -2.7529 -1.1153 H 1 SORB 0.1500 37126 18 H2 -3.6654 -1.4575 -1.5186 H 1 SORB 0.1500 37127 19 H3 -1.2234 -4.8929 -0.4350 H 1 SORB 0.1500 37128 20 H4 -3.2486 -6.1979 -0.0674 H 1 SORB 0.1500 37129@<TRIPOS>BOND 37130 1 1 15 1 37131 2 2 16 1 37132 3 3 5 1 37133 4 4 5 2 37134 5 5 9 1 37135 6 6 7 1 37136 7 6 12 1 37137 8 6 15 am 37138 9 7 16 2 37139 10 8 15 2 37140 11 8 16 am 37141 12 9 10 2 37142 13 9 14 1 37143 14 10 11 1 37144 15 10 17 1 37145 16 11 12 2 37146 17 11 18 1 37147 18 12 13 1 37148 19 13 14 2 37149 20 13 19 1 37150 21 14 20 1 37151@<TRIPOS>SUBSTRUCTURE 37152 1 SORB 1 37153@<TRIPOS>COMMENT 37154COMMENT 3,5-DICHLORO-1-(4-NITROPHENYL)-1,2,4-TRIAZOLE (ABSOLUTE CON 37155@<TRIPOS>MOLECULE 37156SURDOX02 37157 10 9 1 0 0 37158SMALL 37159USER_CHARGES 37160@<TRIPOS>ATOM 37161 1 S1 4.9022 2.5288 1.4835 S 1 SURD 1.2770 37162 2 C1 6.5479 2.5279 2.1508 C.2 1 SURD 0.1430 37163 3 N1 7.1781 3.6960 2.3858 N.3 1 SURD -0.8000 37164 4 O1 4.3537 1.2552 1.9185 O.2 1 SURD -0.6500 37165 5 H1 7.9904 3.7319 2.9887 H 1 SURD 0.3700 37166 6 H2 6.6186 4.5496 2.3672 H 1 SURD 0.3700 37167 7 O1B 4.3401 3.7831 1.9554 O.2 1 SURD -0.6500 37168 8 N1B 7.1907 1.3603 2.3517 N.3 1 SURD -0.8000 37169 9 H1B 8.0034 1.3156 2.9534 H 1 SURD 0.3700 37170 10 H2B 6.6404 0.5016 2.3081 H 1 SURD 0.3700 37171@<TRIPOS>BOND 37172 1 1 7 2 37173 2 1 4 2 37174 3 1 2 2 37175 4 2 8 1 37176 5 2 3 1 37177 6 3 6 1 37178 7 3 5 1 37179 8 8 10 1 37180 9 8 9 1 37181@<TRIPOS>SUBSTRUCTURE 37182 1 SURD 1 37183@<TRIPOS>COMMENT 37184COMMENT THIOUREA S,S,-DIOXIDE (AT 110 DEG.K, FULL DATA REFINEMENT) 37185@<TRIPOS>MOLECULE 37186TACGIN 37187 23 24 1 0 0 37188SMALL 37189USER_CHARGES 37190@<TRIPOS>ATOM 37191 1 N1 3.2040 2.5856 1.5688 N.3 1 UNCH 0.3140 37192 2 N2 3.7527 1.3960 1.2290 N.2 1 UNCH -0.7068 37193 3 C1 4.9968 1.7141 0.8513 C.2 1 UNCH 0.1388 37194 4 C2 5.2401 3.0959 0.9351 C.2 1 UNCH 0.0790 37195 5 C3 4.0591 3.6400 1.3973 C.2 1 UNCH -0.3016 37196 6 N3 6.4457 3.7914 0.6116 N.2 1 UNCH 0.9610 37197 7 O1 6.4402 5.0213 0.7438 O.3 1 UNCH -0.5200 37198 8 O2 7.3968 3.1035 0.2214 O.2 1 UNCH -0.5200 37199 9 N4 1.7521 2.7163 3.4701 N.3 1 UNCH 0.3140 37200 10 N5 1.5532 3.9097 4.0768 N.2 1 UNCH -0.7068 37201 11 C4 1.5218 3.6045 5.3797 C.2 1 UNCH 0.1388 37202 12 C5 1.6857 2.2271 5.6065 C.2 1 UNCH 0.0790 37203 13 C6 1.8268 1.6719 4.3510 C.2 1 UNCH -0.3016 37204 14 N6 1.7015 1.5448 6.8618 N.2 1 UNCH 0.9610 37205 15 O3 1.5671 2.2414 7.8750 O.3 1 UNCH -0.5200 37206 16 O4 1.8442 0.3163 6.8343 O.2 1 UNCH -0.5200 37207 17 C7 1.8273 2.6440 2.0230 C.3 1 UNCH 0.5112 37208 18 H1 5.6692 0.9272 0.5300 H 1 UNCH 0.1500 37209 19 H2 3.7699 4.6589 1.6230 H 1 UNCH 0.1500 37210 20 H3 1.3789 4.3972 6.1049 H 1 UNCH 0.1500 37211 21 H4 1.9819 0.6515 4.0230 H 1 UNCH 0.1500 37212 22 H5 1.3524 3.5305 1.5909 H 1 UNCH 0.0000 37213 23 H6 1.2972 1.7466 1.6883 H 1 UNCH 0.0000 37214@<TRIPOS>BOND 37215 1 1 2 1 37216 2 1 5 1 37217 3 1 17 1 37218 4 2 3 2 37219 5 3 4 1 37220 6 3 18 1 37221 7 4 5 2 37222 8 4 6 1 37223 9 5 19 1 37224 10 6 7 1 37225 11 6 8 2 37226 12 9 10 1 37227 13 9 13 1 37228 14 9 17 1 37229 15 10 11 2 37230 16 11 12 1 37231 17 11 20 1 37232 18 12 13 2 37233 19 12 14 1 37234 20 13 21 1 37235 21 14 15 1 37236 22 14 16 2 37237 23 17 22 1 37238 24 17 23 1 37239@<TRIPOS>SUBSTRUCTURE 37240 1 UNCH 1 37241@<TRIPOS>COMMENT 37242COMMENT BIS(4-NITROPYRAZOL-1-YL)METHANE 37243@<TRIPOS>MOLECULE 37244TACLEO 37245 27 28 1 0 0 37246SMALL 37247USER_CHARGES 37248@<TRIPOS>ATOM 37249 1 C1 -1.1335 0.7036 10.3644 C.3 1 UNCH 0.4010 37250 2 C2 -2.9502 1.6632 7.6042 C.2 1 UNCH -0.1500 37251 3 C3 -1.1001 0.7316 11.9101 C.3 1 UNCH 0.0000 37252 4 C4 -1.9872 -0.5161 11.8657 C.3 1 UNCH 0.4720 37253 5 C5 0.0503 -0.0367 9.7407 C.2 1 UNCH 0.8710 37254 6 C6 -1.4545 2.0245 9.6511 C.3 1 UNCH 0.4235 37255 7 C7 -1.6794 1.8652 8.1595 C.2 1 UNCH -0.1435 37256 8 C8 -0.5890 1.9179 7.2819 C.2 1 UNCH -0.1500 37257 9 C9 -0.8095 1.7687 5.9212 C.2 1 UNCH 0.1600 37258 10 C10 -3.0716 1.5379 6.2275 C.2 1 UNCH 0.1600 37259 11 N1 -2.3471 -0.2186 10.4856 N.3 1 UNCH -0.8440 37260 12 N2 -2.0305 1.5918 5.3747 N.2 1 UNCH -0.6200 37261 13 O1 1.1707 0.5414 9.7210 O.2 1 UNCH -0.9000 37262 14 O2 -0.2430 -1.2065 9.3365 O.3 1 UNCH -0.9000 37263 15 O3 -2.6691 2.5585 10.2254 O.3 1 UNCH -0.6800 37264 16 H1 -2.7576 3.4587 9.8550 H 1 UNCH 0.4000 37265 17 H2 -3.8441 1.6160 8.2161 H 1 UNCH 0.1500 37266 18 H3 -3.2097 0.2973 10.3063 H 1 UNCH 0.4500 37267 19 H4 -2.1492 -0.9936 9.8145 H 1 UNCH 0.4500 37268 20 H5 -0.1223 0.5861 12.3788 H 1 UNCH 0.0000 37269 21 H6 -1.5806 1.5993 12.3752 H 1 UNCH 0.0000 37270 22 H7 -1.4525 -1.4665 11.9655 H 1 UNCH 0.0000 37271 23 H8 -2.8399 -0.5071 12.5493 H 1 UNCH 0.0000 37272 24 H11 -0.6646 2.7624 9.8372 H 1 UNCH 0.0000 37273 25 H12 0.4292 2.0513 7.6423 H 1 UNCH 0.1500 37274 26 H13 0.0185 1.7866 5.2177 H 1 UNCH 0.1500 37275 27 H14 -4.0410 1.3875 5.7607 H 1 UNCH 0.1500 37276@<TRIPOS>BOND 37277 1 1 3 1 37278 2 1 5 1 37279 3 1 6 1 37280 4 1 11 1 37281 5 2 7 2 37282 6 2 10 1 37283 7 2 17 1 37284 8 3 4 1 37285 9 3 20 1 37286 10 3 21 1 37287 11 4 11 1 37288 12 4 22 1 37289 13 4 23 1 37290 14 5 13 2 37291 15 5 14 1 37292 16 6 7 1 37293 17 6 15 1 37294 18 6 24 1 37295 19 7 8 1 37296 20 8 9 2 37297 21 8 25 1 37298 22 9 12 1 37299 23 9 26 1 37300 24 10 12 2 37301 25 10 27 1 37302 26 11 18 1 37303 27 11 19 1 37304 28 15 16 1 37305@<TRIPOS>SUBSTRUCTURE 37306 1 UNCH 1 37307@<TRIPOS>COMMENT 37308COMMENT (R)-2-((R)-HYDROXY(4-PYRIDYL)METHYL)-2-AZETIDINECARBOXYLIC 37309@<TRIPOS>MOLECULE 37310TAFKIU 37311 17 18 1 0 0 37312SMALL 37313USER_CHARGES 37314@<TRIPOS>ATOM 37315 1 C1 0.3584 4.8162 11.5824 C.2 1 TAFK 0.3718 37316 2 C2 -0.5798 3.9611 12.2407 C.2 1 TAFK 0.3718 37317 3 C3 1.7183 4.8166 13.5795 C.3 1 TAFK 0.3691 37318 4 C4 0.4308 4.5291 14.3606 C.3 1 TAFK 0.3691 37319 5 N1 1.4246 5.3765 12.2471 N.3 1 TAFK -0.2871 37320 6 N2 -0.4898 3.6780 13.5840 N.3 1 TAFK -0.2871 37321 7 N3 -1.4761 3.5341 11.3458 N.2 1 TAFK -0.4097 37322 8 N4 0.0013 4.9426 10.3006 N.2 1 TAFK -0.4097 37323 9 N5 2.2689 6.1441 11.5206 N.2 1 TAFK -0.0032 37324 10 N6 -1.4487 2.8829 14.1115 N.2 1 TAFK -0.0032 37325 11 O1 -1.1240 4.1456 10.1518 O.3 1 TAFK 0.2418 37326 12 O2 3.2730 6.4983 12.1470 O.2 1 TAFK -0.1618 37327 13 O3 -1.3840 2.7851 15.3413 O.2 1 TAFK -0.1618 37328 14 H1 2.2986 3.8926 13.4577 H 1 TAFK 0.0000 37329 15 H2 2.3273 5.5115 14.1703 H 1 TAFK 0.0000 37330 16 H3 -0.0772 5.4704 14.6078 H 1 TAFK 0.0000 37331 17 H4 0.7064 4.0464 15.3060 H 1 TAFK 0.0000 37332@<TRIPOS>BOND 37333 1 1 8 2 37334 2 1 5 am 37335 3 1 2 1 37336 4 2 7 2 37337 5 2 6 am 37338 6 3 15 1 37339 7 3 14 1 37340 8 3 5 1 37341 9 3 4 1 37342 10 4 17 1 37343 11 4 16 1 37344 12 4 6 1 37345 13 5 9 1 37346 14 6 10 1 37347 15 7 11 1 37348 16 8 11 1 37349 17 9 12 2 37350 18 10 13 2 37351@<TRIPOS>SUBSTRUCTURE 37352 1 TAFK 1 37353@<TRIPOS>COMMENT 37354COMMENT 4,7-DINITROSO-4,5,6,7-TETRAHYDRO-1,2,5-OXADIAZOLO(3,4-B) PY 37355@<TRIPOS>MOLECULE 37356TAFXIH 37357 26 28 1 0 0 37358SMALL 37359USER_CHARGES 37360@<TRIPOS>ATOM 37361 1 C1 2.8591 8.3254 -0.9620 C.3 1 TAFX 0.4600 37362 2 C2 1.4649 9.0282 -0.8131 C.3 1 TAFX 0.1435 37363 3 C3 3.2876 8.3218 -2.4604 C.3 1 TAFX 0.2300 37364 4 C4 2.1169 8.8117 -3.3608 C.3 1 TAFX 0.1435 37365 5 C5 0.3895 8.1974 -1.5835 C.3 1 TAFX 0.2300 37366 6 C6 0.8318 7.9970 -3.0525 C.3 1 TAFX 0.2300 37367 7 C7 1.8739 10.2438 -2.9136 C.2 1 TAFX -0.1435 37368 8 C8 1.9716 11.3688 -3.7207 C.2 1 TAFX -0.1500 37369 9 C9 1.5471 10.3648 -1.5489 C.2 1 TAFX -0.1435 37370 10 C10 1.3167 11.6124 -0.9838 C.2 1 TAFX -0.1500 37371 11 C11 1.7393 12.6223 -3.1532 C.2 1 TAFX -0.1500 37372 12 C12 1.4156 12.7432 -1.7950 C.2 1 TAFX -0.1500 37373 13 BR1 4.2112 9.3715 0.0797 BR 1 TAFX -0.2300 37374 14 BR2 -1.3850 8.9713 -1.2652 BR 1 TAFX -0.2300 37375 15 BR3 -0.4980 8.3188 -4.4446 BR 1 TAFX -0.2300 37376 16 BR4 2.7629 6.5572 -0.0789 BR 1 TAFX -0.2300 37377 17 BR5 4.0182 6.6606 -3.1855 BR 1 TAFX -0.2300 37378 18 H1 1.1855 9.1744 0.2375 H 1 TAFX 0.0000 37379 19 H2 4.1310 9.0078 -2.6176 H 1 TAFX 0.0000 37380 20 H3 2.3868 8.7751 -4.4229 H 1 TAFX 0.0000 37381 21 H4 0.2629 7.2119 -1.1245 H 1 TAFX 0.0000 37382 22 H5 1.0475 6.9319 -3.1970 H 1 TAFX 0.0000 37383 23 H6 2.2195 11.2871 -4.7753 H 1 TAFX 0.1500 37384 24 H7 1.0574 11.7172 0.0660 H 1 TAFX 0.1500 37385 25 H8 1.8068 13.5155 -3.7703 H 1 TAFX 0.1500 37386 26 H9 1.2346 13.7288 -1.3717 H 1 TAFX 0.1500 37387@<TRIPOS>BOND 37388 1 1 2 1 37389 2 1 3 1 37390 3 1 13 1 37391 4 1 16 1 37392 5 2 5 1 37393 6 2 9 1 37394 7 2 18 1 37395 8 3 4 1 37396 9 3 17 1 37397 10 3 19 1 37398 11 4 6 1 37399 12 4 7 1 37400 13 4 20 1 37401 14 5 6 1 37402 15 5 14 1 37403 16 5 21 1 37404 17 6 15 1 37405 18 6 22 1 37406 19 7 8 2 37407 20 7 9 1 37408 21 8 11 1 37409 22 8 23 1 37410 23 9 10 2 37411 24 10 12 1 37412 25 10 24 1 37413 26 11 12 2 37414 27 11 25 1 37415 28 12 26 1 37416@<TRIPOS>SUBSTRUCTURE 37417 1 TAFX 1 37418@<TRIPOS>COMMENT 37419COMMENT EXO,ENDO,ENDO-9,9,10,11,12-PENTABROMO-TRICYCLO (6.2.2.0-2,7 37420@<TRIPOS>MOLECULE 37421TAFZIJ 37422 15 15 1 0 0 37423SMALL 37424USER_CHARGES 37425@<TRIPOS>ATOM 37426 1 CL1 5.6228 -0.0544 12.6781 CL 1 TAFZ -0.0680 37427 2 S1 5.2646 1.7560 11.8255 S.3 1 TAFZ -0.0335 37428 3 O1 6.5402 1.6438 8.8105 O.3 1 TAFZ -0.5200 37429 4 O2 6.3646 -0.5531 8.7817 O.2 1 TAFZ -0.5200 37430 5 N1 5.9135 0.5865 8.9572 N.2 1 TAFZ 0.9070 37431 6 C1 4.1304 1.2128 10.5572 C.2 1 TAFZ 0.1015 37432 7 C2 4.5149 0.6890 9.3160 C.2 1 TAFZ 0.1330 37433 8 C3 3.5776 0.2465 8.3705 C.2 1 TAFZ -0.1500 37434 9 C4 2.2195 0.3416 8.6642 C.2 1 TAFZ -0.1500 37435 10 C5 1.8102 0.8714 9.8878 C.2 1 TAFZ -0.1500 37436 11 C6 2.7561 1.3026 10.8259 C.2 1 TAFZ -0.1500 37437 12 H1 3.8982 -0.1659 7.4159 H 1 TAFZ 0.1500 37438 13 H2 1.4789 0.0041 7.9421 H 1 TAFZ 0.1500 37439 14 H3 0.7489 0.9460 10.1178 H 1 TAFZ 0.1500 37440 15 H4 2.4041 1.7032 11.7756 H 1 TAFZ 0.1500 37441@<TRIPOS>BOND 37442 1 1 2 1 37443 2 2 6 1 37444 3 3 5 1 37445 4 4 5 2 37446 5 5 7 1 37447 6 6 7 1 37448 7 6 11 2 37449 8 7 8 2 37450 9 8 9 1 37451 10 8 12 1 37452 11 9 10 2 37453 12 9 13 1 37454 13 10 11 1 37455 14 10 14 1 37456 15 11 15 1 37457@<TRIPOS>SUBSTRUCTURE 37458 1 TAFZ 1 37459@<TRIPOS>COMMENT 37460COMMENT 2-NITROBENZENESULFENYL CHLORIDE 37461@<TRIPOS>MOLECULE 37462TAGVIG 37463 14 14 1 0 0 37464SMALL 37465USER_CHARGES 37466@<TRIPOS>ATOM 37467 1 N1 -0.9577 0.2901 7.1962 N.3 1 CHGB -0.5390 37468 2 C1 -1.2845 1.5891 6.9238 C.2 1 CHGB 0.6900 37469 3 N2 -1.5767 2.3641 8.0096 N.3 1 CHGB -0.4900 37470 4 C2 -1.7143 1.9088 9.3004 C.2 1 CHGB 0.6156 37471 5 C3 -1.2802 0.5226 9.5192 C.2 1 CHGB -0.2356 37472 6 C4 -0.9377 -0.2245 8.4637 C.2 1 CHGB -0.0410 37473 7 C5 -1.2051 -0.0953 10.8965 C.2 1 CHGB 1.0500 37474 8 O1 -1.3219 2.0240 5.7753 O.2 1 CHGB -0.5700 37475 9 O2 -2.2198 2.6305 10.1530 O.2 1 CHGB -0.5700 37476 10 O3 -1.8467 -1.1800 11.0306 O.2 1 CHGB -0.9000 37477 11 O4 -0.4351 0.4798 11.7150 O.3 1 CHGB -0.9000 37478 12 H1 -0.7228 -0.2963 6.4071 H 1 CHGB 0.3700 37479 13 H2 -1.8952 3.3012 7.8363 H 1 CHGB 0.3700 37480 14 H3 -0.6342 -1.2623 8.5726 H 1 CHGB 0.1500 37481@<TRIPOS>BOND 37482 1 1 2 am 37483 2 1 6 1 37484 3 1 12 1 37485 4 2 3 am 37486 5 2 8 2 37487 6 3 4 am 37488 7 3 13 1 37489 8 4 5 1 37490 9 4 9 2 37491 10 5 6 2 37492 11 5 7 1 37493 12 6 14 1 37494 13 7 10 2 37495 14 7 11 1 37496@<TRIPOS>SUBSTRUCTURE 37497 1 CHGB 1 37498@<TRIPOS>COMMENT 37499COMMENT AMMONIUM (1,2,3,4-TETRAHYDRO)-2,4-DIOXO-5-PYRIMIDINECARBOXY 37500@<TRIPOS>MOLECULE 37501TAHMOE 37502 18 17 1 0 0 37503SMALL 37504USER_CHARGES 37505@<TRIPOS>ATOM 37506 1 C1 2.2125 5.3795 2.7638 C.2 1 UNCH 0.8410 37507 2 C2 0.2049 2.5035 3.3057 C.3 1 UNCH 0.4460 37508 3 C3 0.6254 2.1463 4.6789 C.1 1 UNCH 0.3571 37509 4 C4 0.7939 1.5309 2.2800 C.3 1 UNCH 0.0000 37510 5 C5 -1.3249 2.4862 3.2174 C.3 1 UNCH 0.0000 37511 6 N1 1.8731 4.0795 3.0625 N.2 1 UNCH -0.2110 37512 7 N2 0.6363 3.8890 3.0088 N.2 1 UNCH -0.2460 37513 8 N3 0.9569 1.8510 5.7527 N.1 1 UNCH -0.5571 37514 9 N4 3.4627 5.7056 3.1920 N.3 1 UNCH -0.8000 37515 10 O1 1.5263 6.2139 2.1820 O.2 1 UNCH -0.5700 37516 11 H1 3.9516 5.0833 3.8169 H 1 UNCH 0.3700 37517 12 H2 3.7341 6.6756 3.1302 H 1 UNCH 0.3700 37518 13 H3 0.4303 0.5100 2.4457 H 1 UNCH 0.0000 37519 14 H4 1.8885 1.4963 2.3344 H 1 UNCH 0.0000 37520 15 H5 0.5261 1.8247 1.2586 H 1 UNCH 0.0000 37521 16 H6 -1.7287 1.4915 3.4395 H 1 UNCH 0.0000 37522 17 H7 -1.6662 2.7750 2.2166 H 1 UNCH 0.0000 37523 18 H8 -1.7728 3.1906 3.9291 H 1 UNCH 0.0000 37524@<TRIPOS>BOND 37525 1 1 6 am 37526 2 1 9 am 37527 3 1 10 2 37528 4 2 3 1 37529 5 2 4 1 37530 6 2 5 1 37531 7 2 7 1 37532 8 3 8 3 37533 9 4 13 1 37534 10 4 14 1 37535 11 4 15 1 37536 12 5 16 1 37537 13 5 17 1 37538 14 5 18 1 37539 15 6 7 2 37540 16 9 11 1 37541 17 9 12 1 37542@<TRIPOS>SUBSTRUCTURE 37543 1 UNCH 1 37544@<TRIPOS>COMMENT 37545COMMENT (1-CYANO-1-METHYLETHYLAZO)FORMAMIDE 37546@<TRIPOS>MOLECULE 37547TAJPUP 37548 26 27 1 0 0 37549SMALL 37550USER_CHARGES 37551@<TRIPOS>ATOM 37552 1 O1 -0.1134 -0.2865 3.6607 O.3 1 TAJP 0.1625 37553 2 O2 -3.6698 -4.2828 0.3849 O.3 1 TAJP -0.5200 37554 3 O3 -1.6540 -4.8514 -0.2780 O.2 1 TAJP -0.5200 37555 4 N1 1.2787 -0.2589 3.5766 N.2 1 TAJP 0.0330 37556 5 N2 0.1160 -2.0348 2.0883 N.2 1 TAJP -0.6200 37557 6 N3 5.3901 0.0718 3.5497 N.3 1 TAJP -0.9000 37558 7 N4 -2.4384 -4.1676 0.3912 N.2 1 TAJP 0.9070 37559 8 C1 1.8467 0.5783 2.6952 C.2 1 TAJP 0.2110 37560 9 C2 3.2335 0.6731 2.6441 C.2 1 TAJP -0.1500 37561 10 C3 4.0130 -0.1165 3.4898 C.2 1 TAJP 0.1000 37562 11 C4 3.3733 -0.9191 4.4347 C.2 1 TAJP -0.1500 37563 12 C5 1.9841 -0.9870 4.4556 C.2 1 TAJP 0.2110 37564 13 C6 -0.6938 -1.2552 2.8446 C.2 1 TAJP 0.3925 37565 14 C7 -2.0784 -1.3603 2.8593 C.2 1 TAJP -0.1500 37566 15 C8 -2.6771 -2.3260 2.0473 C.2 1 TAJP -0.1500 37567 16 C9 -1.8650 -3.1444 1.2562 C.2 1 TAJP 0.1330 37568 17 C10 -0.4889 -2.9697 1.3042 C.2 1 TAJP 0.1600 37569 18 H1 1.1906 1.1587 2.0573 H 1 TAJP 0.1500 37570 19 H2 3.7001 1.3673 1.9492 H 1 TAJP 0.1500 37571 20 H3 3.9507 -1.4876 5.1599 H 1 TAJP 0.1500 37572 21 H4 1.4328 -1.5994 5.1592 H 1 TAJP 0.1500 37573 22 H5 -2.6908 -0.7139 3.4818 H 1 TAJP 0.1500 37574 23 H6 -3.7617 -2.4295 2.0399 H 1 TAJP 0.1500 37575 24 H7 0.1939 -3.5766 0.7112 H 1 TAJP 0.1500 37576 25 H8 5.9345 -0.6823 3.9630 H 1 TAJP 0.4000 37577 26 H9 5.8366 0.4325 2.7093 H 1 TAJP 0.4000 37578@<TRIPOS>BOND 37579 1 1 13 1 37580 2 1 4 1 37581 3 2 7 1 37582 4 3 7 2 37583 5 4 12 2 37584 6 4 8 1 37585 7 5 17 1 37586 8 5 13 2 37587 9 6 26 1 37588 10 6 25 1 37589 11 6 10 1 37590 12 7 16 1 37591 13 8 18 1 37592 14 8 9 2 37593 15 9 19 1 37594 16 9 10 1 37595 17 10 11 2 37596 18 11 20 1 37597 19 11 12 1 37598 20 12 21 1 37599 21 13 14 1 37600 22 14 22 1 37601 23 14 15 2 37602 24 15 23 1 37603 25 15 16 1 37604 26 16 17 2 37605 27 17 24 1 37606@<TRIPOS>SUBSTRUCTURE 37607 1 TAJP 1 37608@<TRIPOS>COMMENT 37609COMMENT 4-AMINO-1-(5-NITRO-2-PYRIDYLOXY)PYRIDINIUM CHLORIDE 37610@<TRIPOS>MOLECULE 37611TAJSUS 37612 30 31 1 0 0 37613SMALL 37614USER_CHARGES 37615@<TRIPOS>ATOM 37616 1 C1 1.0967 -0.8361 5.0834 C.2 1 TAJS 0.9060 37617 2 C2 -0.3529 -0.6252 4.5960 C.3 1 TAJS 0.4080 37618 3 C3 -2.5134 1.7485 5.9216 C.2 1 TAJS 0.5030 37619 4 C4 -1.3475 0.1495 6.7863 C.2 1 TAJS 0.6500 37620 5 C5 -3.0807 0.3837 9.0338 C.2 1 TAJS 0.2500 37621 6 C6 -3.5441 0.7317 10.4729 C.3 1 TAJS 0.2045 37622 7 C7 -2.4292 1.2566 11.3567 C.2 1 TAJS -0.1435 37623 8 C8 -2.5350 2.5103 11.9742 C.2 1 TAJS -0.1500 37624 9 C9 -1.5118 2.9822 12.7993 C.2 1 TAJS -0.1500 37625 10 C10 -0.3754 2.2048 13.0174 C.2 1 TAJS -0.1500 37626 11 C11 -0.2621 0.9544 12.4126 C.2 1 TAJS -0.1500 37627 12 C12 -1.2853 0.4810 11.5904 C.2 1 TAJS -0.1500 37628 13 N1 -1.1969 0.2122 5.4466 N.2 1 TAJS -0.4570 37629 14 N2 -1.9361 1.2352 4.8950 N.2 1 TAJS -0.2600 37630 15 N3 -2.2340 1.1124 7.0910 N.3 1 TAJS -0.4580 37631 16 N4 -2.7065 1.4497 8.3644 N.2 1 TAJS -0.2420 37632 17 O1 1.3088 -0.5886 6.3059 O.2 1 TAJS -0.9000 37633 18 O2 1.9019 -1.2447 4.1975 O.3 1 TAJS -0.9000 37634 19 O3 -3.1522 -0.8223 8.6964 O.3 1 TAJS -0.8610 37635 20 H1 -0.8380 -1.6052 4.5251 H 1 TAJS 0.0000 37636 21 H2 -0.3270 -0.1867 3.5915 H 1 TAJS 0.0000 37637 22 H3 -3.1920 2.5838 5.9529 H 1 TAJS 0.1500 37638 23 H4 -0.8523 -0.5303 7.4676 H 1 TAJS 0.1500 37639 24 H5 -4.3401 1.4835 10.3847 H 1 TAJS 0.0000 37640 25 H6 -3.9941 -0.1414 10.9640 H 1 TAJS 0.0000 37641 26 H7 -3.4135 3.1275 11.8067 H 1 TAJS 0.1500 37642 27 H8 -1.6002 3.9587 13.2659 H 1 TAJS 0.1500 37643 28 H9 0.4248 2.5739 13.6518 H 1 TAJS 0.1500 37644 29 H10 0.6245 0.3467 12.5698 H 1 TAJS 0.1500 37645 30 H11 -1.1875 -0.4941 11.1147 H 1 TAJS 0.1500 37646@<TRIPOS>BOND 37647 1 1 18 1 37648 2 1 17 2 37649 3 1 2 1 37650 4 2 21 1 37651 5 2 20 1 37652 6 2 13 1 37653 7 3 22 1 37654 8 3 15 am 37655 9 3 14 2 37656 10 4 23 1 37657 11 4 15 am 37658 12 4 13 2 37659 13 5 19 1 37660 14 5 16 2 37661 15 5 6 1 37662 16 6 25 1 37663 17 6 24 1 37664 18 6 7 1 37665 19 7 12 1 37666 20 7 8 2 37667 21 8 26 1 37668 22 8 9 1 37669 23 9 27 1 37670 24 9 10 2 37671 25 10 28 1 37672 26 10 11 1 37673 27 11 29 1 37674 28 11 12 2 37675 29 12 30 1 37676 30 13 14 1 37677 31 15 16 1 37678@<TRIPOS>SUBSTRUCTURE 37679 1 TAJS 1 37680@<TRIPOS>COMMENT 37681COMMENT SODIUM N-(1-CARBOXYMETHYL-4-(1,2,4-TRIAZOLIO))-PHENYLACETAM 37682@<TRIPOS>MOLECULE 37683TAJVUV 37684 6 6 1 0 0 37685SMALL 37686USER_CHARGES 37687@<TRIPOS>ATOM 37688 1 S1 5.2402 12.9647 -2.9071 S.3 1 TAJV 0.1807 37689 2 S2 3.8509 10.5167 -1.7517 S.3 1 TAJV -0.9000 37690 3 N1 4.7893 14.4919 -2.3735 N.2 1 TAJV -0.2207 37691 4 N2 3.8279 14.4038 -1.4643 N.2 1 TAJV 0.0000 37692 5 N3 3.4205 13.1069 -1.1651 N.2 1 TAJV -0.3381 37693 6 C1 4.0860 12.2010 -1.8605 C.2 1 TAJV 0.2781 37694@<TRIPOS>BOND 37695 1 1 6 1 37696 2 1 3 1 37697 3 2 6 1 37698 4 3 4 2 37699 5 4 5 1 37700 6 5 6 2 37701@<TRIPOS>SUBSTRUCTURE 37702 1 TAJV 1 37703@<TRIPOS>COMMENT 37704COMMENT SODIUM 1,2,3,4-THIATRIAZOLE-5-THIOLATE DIHYDRATE (AT 173 DE 37705@<TRIPOS>MOLECULE 37706TAJWAC 37707 19 20 1 0 0 37708SMALL 37709USER_CHARGES 37710@<TRIPOS>ATOM 37711 1 S1 2.3881 4.0712 -0.2896 S.3 1 UNCH 0.1807 37712 2 S2 3.7494 1.3798 -0.8523 S.3 1 UNCH -0.1970 37713 3 O1 1.5568 1.1826 -2.2275 O.2 1 UNCH -0.5700 37714 4 N1 1.6860 4.3186 1.2177 N.2 1 UNCH -0.2207 37715 5 N2 1.8267 3.2435 1.9847 N.2 1 UNCH 0.0000 37716 6 N3 2.5069 2.1850 1.3894 N.2 1 UNCH -0.3381 37717 7 C1 2.8676 2.4843 0.1582 C.2 1 UNCH 0.4341 37718 8 C2 2.3250 0.5760 -1.4904 C.2 1 UNCH 0.6248 37719 9 C3 2.0978 -0.8605 -1.1548 C.2 1 UNCH 0.0862 37720 10 C4 2.7774 -1.5359 -0.1305 C.2 1 UNCH -0.1500 37721 11 C5 2.5047 -2.8830 0.1274 C.2 1 UNCH -0.1500 37722 12 C6 1.5526 -3.5640 -0.6288 C.2 1 UNCH -0.1500 37723 13 C7 0.8656 -2.9012 -1.6428 C.2 1 UNCH -0.1500 37724 14 C8 1.1343 -1.5558 -1.9032 C.2 1 UNCH -0.1500 37725 15 H1 3.5143 -1.0402 0.4954 H 1 UNCH 0.1500 37726 16 H2 3.0330 -3.4004 0.9253 H 1 UNCH 0.1500 37727 17 H3 1.3418 -4.6109 -0.4234 H 1 UNCH 0.1500 37728 18 H4 0.1181 -3.4294 -2.2300 H 1 UNCH 0.1500 37729 19 H5 0.5849 -1.0525 -2.6976 H 1 UNCH 0.1500 37730@<TRIPOS>BOND 37731 1 1 4 1 37732 2 1 7 1 37733 3 2 7 1 37734 4 2 8 1 37735 5 3 8 2 37736 6 4 5 2 37737 7 5 6 1 37738 8 6 7 2 37739 9 8 9 1 37740 10 9 10 2 37741 11 9 14 1 37742 12 10 11 1 37743 13 10 15 1 37744 14 11 12 2 37745 15 11 16 1 37746 16 12 13 1 37747 17 12 17 1 37748 18 13 14 2 37749 19 13 18 1 37750 20 14 19 1 37751@<TRIPOS>SUBSTRUCTURE 37752 1 UNCH 1 37753@<TRIPOS>COMMENT 37754COMMENT 5-BENZOYLTHIO-1,2,3,4-THIATRIAZOLE (AT 173 DEG.K) 37755@<TRIPOS>MOLECULE 37756TAKHES 37757 14 14 1 0 0 37758SMALL 37759USER_CHARGES 37760@<TRIPOS>ATOM 37761 1 CL1 3.6742 3.9519 6.8242 CL 1 UNCH -0.1400 37762 2 CL2 5.0594 6.0173 8.3370 CL 1 UNCH -0.1400 37763 3 CL3 4.6962 0.9303 7.9637 CL 1 UNCH -0.2900 37764 4 CL4 2.5923 1.6711 9.9360 CL 1 UNCH -0.2900 37765 5 C1 4.4743 4.3873 8.3052 C.2 1 UNCH 0.3110 37766 6 C2 4.6528 3.5057 9.3038 C.2 1 UNCH -0.1690 37767 7 C3 4.3462 1.9929 9.4118 C.3 1 UNCH 0.7180 37768 8 C2B 5.1794 3.5057 10.6482 C.2 1 UNCH -0.1690 37769 9 C3B 5.4859 1.9929 10.5402 C.3 1 UNCH 0.7180 37770 10 C1B 5.3580 4.3873 11.6468 C.2 1 UNCH 0.3110 37771 11 CL3B 5.1359 0.9303 11.9883 CL 1 UNCH -0.2900 37772 12 CL4B 7.2399 1.6710 10.0160 CL 1 UNCH -0.2900 37773 13 CL1B 6.1581 3.9519 13.1278 CL 1 UNCH -0.1400 37774 14 CL2B 4.7729 6.0173 11.6149 CL 1 UNCH -0.1400 37775@<TRIPOS>BOND 37776 1 1 5 1 37777 2 2 5 1 37778 3 3 7 1 37779 4 4 7 1 37780 5 5 6 2 37781 6 6 7 1 37782 7 6 8 1 37783 8 7 9 1 37784 9 8 9 1 37785 10 8 10 2 37786 11 9 11 1 37787 12 9 12 1 37788 13 10 13 1 37789 14 10 14 1 37790@<TRIPOS>SUBSTRUCTURE 37791 1 UNCH 1 37792@<TRIPOS>COMMENT 37793COMMENT OCTACHLORO-1,2-BIS(METHYLENE)CYCLOBUTANE (AT -95 DEG.C) 37794@<TRIPOS>MOLECULE 37795TAMMAV 37796 16 17 1 0 0 37797SMALL 37798USER_CHARGES 37799@<TRIPOS>ATOM 37800 1 S1 -0.3745 1.9917 0.7382 S.1 1 TAMM 0.8491 37801 2 S2 1.5591 4.0318 -2.1963 S.2 1 TAMM -0.3800 37802 3 O1 -1.6874 1.3971 0.5119 O.2 1 TAMM -0.6500 37803 4 O2 0.3072 1.5995 1.9669 O.2 1 TAMM -0.6500 37804 5 N1 0.5503 2.1862 -0.5566 N.3 1 TAMM -0.3201 37805 6 C1 -0.7429 3.6769 1.0087 C.2 1 TAMM -0.0090 37806 7 C2 -1.5228 4.2361 2.0001 C.2 1 TAMM -0.1500 37807 8 C3 -1.6544 5.6239 1.9874 C.2 1 TAMM -0.1500 37808 9 C4 -1.0105 6.3914 0.9979 C.2 1 TAMM -0.1500 37809 10 C5 -0.2262 5.7798 0.0079 C.2 1 TAMM -0.1500 37810 11 C6 -0.0984 4.3983 0.0249 C.2 1 TAMM 0.0862 37811 12 C7 0.6564 3.4907 -0.8836 C.2 1 TAMM 0.0738 37812 13 H2 -2.0009 3.6088 2.7428 H 1 TAMM 0.1500 37813 14 H3 -2.2577 6.1143 2.7461 H 1 TAMM 0.1500 37814 15 H4 -1.1218 7.4725 1.0001 H 1 TAMM 0.1500 37815 16 H5 0.2659 6.3786 -0.7501 H 1 TAMM 0.1500 37816@<TRIPOS>BOND 37817 1 1 6 1 37818 2 1 5 1 37819 3 1 4 2 37820 4 1 3 2 37821 5 2 12 2 37822 6 5 12 1 37823 7 6 11 1 37824 8 6 7 2 37825 9 7 13 1 37826 10 7 8 1 37827 11 8 14 1 37828 12 8 9 2 37829 13 9 15 1 37830 14 9 10 1 37831 15 10 16 1 37832 16 10 11 2 37833 17 11 12 1 37834@<TRIPOS>SUBSTRUCTURE 37835 1 TAMM 1 37836@<TRIPOS>COMMENT 37837COMMENT POTASSIUM 1,2-BENZISOTHIAZOL-3(2H)-THIONE 1,1-DIOXIDE MONOH 37838@<TRIPOS>MOLECULE 37839TANHAR 37840 20 21 1 0 0 37841SMALL 37842USER_CHARGES 37843@<TRIPOS>ATOM 37844 1 C1 9.4230 1.4699 16.2076 C.3 1 UNCH 0.3500 37845 2 C2 8.4392 1.1418 15.1939 C.2 1 UNCH -0.0684 37846 3 C3 8.0980 2.0492 16.0608 C.2 1 UNCH -0.1900 37847 4 C4 10.6565 2.1623 15.9785 C.1 1 UNCH 0.4521 37848 5 C5 8.1455 0.3460 14.0531 C.2 1 UNCH 0.0284 37849 6 C6 9.0687 -0.5929 13.5803 C.2 1 UNCH -0.1500 37850 7 C7 8.7750 -1.3695 12.4566 C.2 1 UNCH -0.1500 37851 8 C8 7.5577 -1.2129 11.7974 C.2 1 UNCH -0.1500 37852 9 C9 6.6322 -0.2809 12.2612 C.2 1 UNCH -0.1500 37853 10 C10 6.9248 0.4955 13.3851 C.2 1 UNCH -0.1500 37854 11 N1 11.6445 2.7388 15.7780 N.1 1 UNCH -0.5571 37855 12 N2 9.6115 0.4960 17.3010 N.2 1 UNCH 0.8750 37856 13 O1 10.0645 -0.6158 16.9957 O.3 1 UNCH -0.5200 37857 14 O2 9.3118 0.8682 18.4443 O.2 1 UNCH -0.5200 37858 15 H1 7.3923 2.7421 16.4435 H 1 UNCH 0.1500 37859 16 H2 10.0252 -0.7421 14.0775 H 1 UNCH 0.1500 37860 17 H3 9.4971 -2.0990 12.0976 H 1 UNCH 0.1500 37861 18 H4 7.3303 -1.8184 10.9235 H 1 UNCH 0.1500 37862 19 H5 5.6814 -0.1584 11.7483 H 1 UNCH 0.1500 37863 20 H6 6.1871 1.2172 13.7297 H 1 UNCH 0.1500 37864@<TRIPOS>BOND 37865 1 1 2 1 37866 2 1 3 1 37867 3 1 4 1 37868 4 1 12 1 37869 5 2 3 2 37870 6 2 5 1 37871 7 3 15 1 37872 8 4 11 3 37873 9 5 6 2 37874 10 5 10 1 37875 11 6 7 1 37876 12 6 16 1 37877 13 7 8 2 37878 14 7 17 1 37879 15 8 9 1 37880 16 8 18 1 37881 17 9 10 2 37882 18 9 19 1 37883 19 10 20 1 37884 20 12 13 1 37885 21 12 14 2 37886@<TRIPOS>SUBSTRUCTURE 37887 1 UNCH 1 37888@<TRIPOS>COMMENT 37889COMMENT 1-NITRO-2-PHENYLCYCLOPROP-2-ENE-CARBONITRILE 37890@<TRIPOS>MOLECULE 37891TAPJUP 37892 23 25 1 0 0 37893SMALL 37894USER_CHARGES 37895@<TRIPOS>ATOM 37896 1 C1 -1.5839 6.2924 1.0994 C.2 1 TAPJ -0.1500 37897 2 C2 -2.2546 5.1046 1.3892 C.2 1 TAPJ -0.1500 37898 3 C3 -1.6344 4.0925 2.1549 C.2 1 TAPJ -0.1500 37899 4 C4 -0.3308 4.2440 2.6524 C.2 1 TAPJ -0.1500 37900 5 C5 0.3411 5.4228 2.3769 C.2 1 TAPJ -0.1435 37901 6 C6 1.7505 5.8553 2.7792 C.3 1 TAPJ 0.6045 37902 7 C7 1.7657 7.1848 2.1300 C.2 1 TAPJ 0.1520 37903 8 C8 2.5649 8.2810 1.9137 C.2 1 TAPJ -0.0840 37904 9 O1 3.6874 8.6164 2.2142 O.3 1 TAPJ -0.7760 37905 10 O2 1.7490 9.1518 1.1281 O.3 1 TAPJ -0.0191 37906 11 N1 0.4819 8.5548 0.8806 N.2 1 TAPJ -0.0819 37907 12 N2 0.6096 7.4395 1.4967 N.2 1 TAPJ 0.2410 37908 13 C9 -0.3113 6.3947 1.6077 C.2 1 TAPJ 0.3870 37909 14 O3 2.6772 4.9467 2.1978 O.3 1 TAPJ -0.6800 37910 15 C10 1.9411 5.9048 4.2882 C.3 1 TAPJ 0.0000 37911 16 H1 -2.0404 7.0774 0.5093 H 1 TAPJ 0.1500 37912 17 H2 -3.2668 4.9469 1.0184 H 1 TAPJ 0.1500 37913 18 H3 -2.1789 3.1700 2.3579 H 1 TAPJ 0.1500 37914 19 H4 0.1385 3.4488 3.2266 H 1 TAPJ 0.1500 37915 20 H5 1.8498 4.9059 4.7304 H 1 TAPJ 0.0000 37916 21 H6 1.2119 6.5617 4.7758 H 1 TAPJ 0.0000 37917 22 H7 2.9448 6.2658 4.5416 H 1 TAPJ 0.0000 37918 23 H8 3.5426 5.4064 2.2073 H 1 TAPJ 0.4000 37919@<TRIPOS>BOND 37920 1 1 16 1 37921 2 1 13 1 37922 3 1 2 2 37923 4 2 17 1 37924 5 2 3 1 37925 6 3 18 1 37926 7 3 4 2 37927 8 4 19 1 37928 9 4 5 1 37929 10 5 13 2 37930 11 5 6 1 37931 12 6 15 1 37932 13 6 14 1 37933 14 6 7 1 37934 15 7 12 1 37935 16 7 8 2 37936 17 8 10 1 37937 18 8 9 1 37938 19 10 11 1 37939 20 11 12 2 37940 21 12 13 1 37941 22 14 23 1 37942 23 15 22 1 37943 24 15 21 1 37944 25 15 20 1 37945@<TRIPOS>SUBSTRUCTURE 37946 1 TAPJ 1 37947@<TRIPOS>COMMENT 37948COMMENT 5-HYDROXY-5-METHYLSYDNO(3,4-A)INDOLE 37949@<TRIPOS>MOLECULE 37950TAPSAE 37951 19 19 1 0 0 37952SMALL 37953USER_CHARGES 37954@<TRIPOS>ATOM 37955 1 N1 11.8917 2.4159 3.9552 N.1 1 TAPS -0.5571 37956 2 N2 9.3497 4.9649 6.4463 N.1 1 TAPS -0.5571 37957 3 N3 5.2686 -0.3822 4.0194 N.3 1 TAPS -0.9000 37958 4 C1 10.8396 2.8873 4.0991 C.1 1 TAPS 0.3571 37959 5 C2 9.5054 3.4957 4.2622 C.3 1 TAPS 0.5435 37960 6 C3 9.4186 4.3096 5.4894 C.1 1 TAPS 0.3571 37961 7 C4 8.3983 2.4499 4.1952 C.2 1 TAPS -0.1435 37962 8 C5 8.2978 1.4258 5.1520 C.2 1 TAPS -0.1500 37963 9 C6 7.2742 0.4758 5.0738 C.2 1 TAPS -0.1500 37964 10 C7 6.3566 0.4957 4.0230 C.2 1 TAPS 0.1000 37965 11 C8 6.4178 1.5452 3.1055 C.2 1 TAPS -0.1500 37966 12 C9 7.4366 2.5016 3.1739 C.2 1 TAPS -0.1500 37967 13 H1 9.3691 4.1849 3.4170 H 1 TAPS 0.0000 37968 14 H2 9.0031 1.3571 5.9796 H 1 TAPS 0.1500 37969 15 H3 7.2014 -0.2856 5.8469 H 1 TAPS 0.1500 37970 16 H4 5.6668 1.6278 2.3235 H 1 TAPS 0.1500 37971 17 H5 7.4543 3.2906 2.4242 H 1 TAPS 0.1500 37972 18 H6 5.4453 -1.2621 4.4944 H 1 TAPS 0.4000 37973 19 H7 4.8463 -0.5168 3.1062 H 1 TAPS 0.4000 37974@<TRIPOS>BOND 37975 1 1 4 3 37976 2 2 6 3 37977 3 3 10 1 37978 4 3 18 1 37979 5 3 19 1 37980 6 4 5 1 37981 7 5 6 1 37982 8 5 7 1 37983 9 5 13 1 37984 10 7 8 2 37985 11 7 12 1 37986 12 8 9 1 37987 13 8 14 1 37988 14 9 10 2 37989 15 9 15 1 37990 16 10 11 1 37991 17 11 12 2 37992 18 11 16 1 37993 19 12 17 1 37994@<TRIPOS>SUBSTRUCTURE 37995 1 TAPS 1 37996@<TRIPOS>COMMENT 37997COMMENT 2-(4-AMINOPHENYL)-1,3-PROPANEDINITRILE 37998@<TRIPOS>MOLECULE 37999TCYMPH02 38000 16 15 1 0 0 38001SMALL 38002USER_CHARGES 38003@<TRIPOS>ATOM 38004 1 P1 0.0001 -0.0001 -0.0334 P 1 TCYM -0.5007 38005 2 C1 1.1333 1.1886 0.8273 C.3 1 TCYM 0.3669 38006 3 C2 0.7310 2.5725 0.5425 C.1 1 TCYM 0.3571 38007 4 N1 0.3773 3.6610 0.3504 N.1 1 TCYM -0.5571 38008 5 H1 2.1599 1.0252 0.4842 H 1 TCYM 0.0000 38009 6 H2 1.1137 1.0128 1.9081 H 1 TCYM 0.0000 38010 7 C1C -1.5961 0.3870 0.8271 C.3 1 TCYM 0.3669 38011 8 C1D 0.4628 -1.5759 0.8273 C.3 1 TCYM 0.3669 38012 9 C2C -2.5934 -0.6534 0.5423 C.1 1 TCYM 0.3571 38013 10 H1C -1.9678 1.3577 0.4839 H 1 TCYM 0.0000 38014 11 H2C -1.4341 0.4580 1.9079 H 1 TCYM 0.0000 38015 12 C2D 1.8625 -1.9194 0.5426 C.1 1 TCYM 0.3571 38016 13 H1D -0.1919 -2.3832 0.4841 H 1 TCYM 0.0000 38017 14 H2D 0.3202 -1.4710 1.9081 H 1 TCYM 0.0000 38018 15 N1C -3.3591 -1.5039 0.3502 N.1 1 TCYM -0.5571 38019 16 N1D 2.9820 -2.1573 0.3507 N.1 1 TCYM -0.5571 38020@<TRIPOS>BOND 38021 1 1 2 1 38022 2 1 7 1 38023 3 1 8 1 38024 4 2 3 1 38025 5 2 5 1 38026 6 2 6 1 38027 7 3 4 3 38028 8 7 9 1 38029 9 7 10 1 38030 10 7 11 1 38031 11 8 12 1 38032 12 8 13 1 38033 13 8 14 1 38034 14 9 15 3 38035 15 12 16 3 38036@<TRIPOS>SUBSTRUCTURE 38037 1 TCYM 1 38038@<TRIPOS>COMMENT 38039COMMENT 2',2'',2'''-PHOSPHINETRIYL-TRIACETONITRILE (AT 95 DEG.K, NE 38040@<TRIPOS>MOLECULE 38041TMTCHD01 38042 24 26 1 0 0 38043SMALL 38044USER_CHARGES 38045@<TRIPOS>ATOM 38046 1 O1 4.2865 0.8872 1.9739 O.2 1 TMTC -0.5700 38047 2 C1 3.6514 0.4423 1.0464 C.2 1 TMTC 0.5700 38048 3 C2 3.9143 0.6277 -0.4197 C.3 1 TMTC -0.0950 38049 4 C3 3.4491 -0.6125 -1.1856 C.3 1 TMTC -0.0950 38050 5 C4 5.0704 1.4423 -0.8947 C.3 1 TMTC 0.0950 38051 6 C5 3.8718 -1.2226 -2.4588 C.3 1 TMTC 0.0950 38052 7 H1 5.1247 1.4998 -1.9856 H 1 TMTC 0.0000 38053 8 H2 6.0099 1.0106 -0.5350 H 1 TMTC 0.0000 38054 9 H3 4.9956 2.4646 -0.5103 H 1 TMTC 0.0000 38055 10 H4 3.0268 -1.4310 -3.1219 H 1 TMTC 0.0000 38056 11 H5 4.3706 -2.1756 -2.2565 H 1 TMTC 0.0000 38057 12 H6 4.5819 -0.5904 -2.9997 H 1 TMTC 0.0000 38058 13 C1C 2.3907 -0.4423 1.0464 C.2 1 TMTC 0.5700 38059 14 C3C 2.5929 0.6125 -1.1856 C.3 1 TMTC -0.0950 38060 15 C2C 2.1277 -0.6277 -0.4197 C.3 1 TMTC -0.0950 38061 16 O1C 1.7555 -0.8872 1.9739 O.2 1 TMTC -0.5700 38062 17 C5C 2.1702 1.2226 -2.4588 C.3 1 TMTC 0.0950 38063 18 C4C 0.9716 -1.4423 -0.8947 C.3 1 TMTC 0.0950 38064 19 H4C 3.0152 1.4310 -3.1219 H 1 TMTC 0.0000 38065 20 H5C 1.6714 2.1756 -2.2565 H 1 TMTC 0.0000 38066 21 H6C 1.4601 0.5904 -2.9997 H 1 TMTC 0.0000 38067 22 H1C 0.9173 -1.4998 -1.9856 H 1 TMTC 0.0000 38068 23 H2C 0.0321 -1.0106 -0.5350 H 1 TMTC 0.0000 38069 24 H3C 1.0464 -2.4646 -0.5103 H 1 TMTC 0.0000 38070@<TRIPOS>BOND 38071 1 1 2 2 38072 2 2 3 1 38073 3 2 13 1 38074 4 3 4 1 38075 5 3 5 1 38076 6 3 14 1 38077 7 4 6 1 38078 8 4 14 1 38079 9 4 15 1 38080 10 5 7 1 38081 11 5 8 1 38082 12 5 9 1 38083 13 6 10 1 38084 14 6 11 1 38085 15 6 12 1 38086 16 13 15 1 38087 17 13 16 2 38088 18 14 15 1 38089 19 14 17 1 38090 20 15 18 1 38091 21 17 19 1 38092 22 17 20 1 38093 23 17 21 1 38094 24 18 22 1 38095 25 18 23 1 38096 26 18 24 1 38097@<TRIPOS>SUBSTRUCTURE 38098 1 TMTC 1 38099@<TRIPOS>COMMENT 38100COMMENT 1,2,5,6-TETRAMETHYLTRICYCLO(3.1.0.0-2,6-)HEXANE-3,4-DIONE ( 38101@<TRIPOS>MOLECULE 38102VABLIT 38103 22 23 1 0 0 38104SMALL 38105USER_CHARGES 38106@<TRIPOS>ATOM 38107 1 N1 4.1157 1.5167 9.0697 N.2 1 VABL -0.6200 38108 2 C1 3.0528 2.2422 8.6590 C.2 1 VABL 0.1600 38109 3 C2 1.9728 2.5384 9.4604 C.2 1 VABL -0.1500 38110 4 C3 1.9988 2.0615 10.7609 C.2 1 VABL -0.1500 38111 5 C4 3.1082 1.3063 11.2134 C.2 1 VABL 0.0000 38112 6 C5 4.1494 1.0473 10.3192 C.2 1 VABL 0.6200 38113 7 N2 5.2083 0.3286 10.6611 N.2 1 VABL -0.6200 38114 8 C6 5.2469 -0.1604 11.9006 C.2 1 VABL 0.4700 38115 9 N3 4.3244 0.0165 12.8467 N.2 1 VABL -0.6200 38116 10 C7 3.2629 0.7719 12.5025 C.2 1 VABL 0.4100 38117 11 N4 2.2433 0.9853 13.4833 N.3 1 VABL -0.5110 38118 12 N5 2.4850 0.4323 14.7740 N.3 1 VABL -0.6190 38119 13 C8 1.4275 -0.5359 15.0532 C.3 1 VABL 0.2700 38120 14 H1 3.1001 2.5841 7.6285 H 1 VABL 0.1500 38121 15 H2 1.1372 3.1171 9.0836 H 1 VABL 0.1500 38122 16 H3 1.1548 2.2627 11.4151 H 1 VABL 0.1500 38123 17 H4 6.1132 -0.7581 12.1632 H 1 VABL 0.1500 38124 18 H5 2.0404 1.9861 13.5275 H 1 VABL 0.4000 38125 19 H6 3.3826 -0.0730 14.7454 H 1 VABL 0.3600 38126 20 H7 0.4457 -0.0510 15.0751 H 1 VABL 0.0000 38127 21 H8 1.5970 -0.9860 16.0361 H 1 VABL 0.0000 38128 22 H9 1.4116 -1.3412 14.3107 H 1 VABL 0.0000 38129@<TRIPOS>BOND 38130 1 1 6 1 38131 2 1 2 2 38132 3 2 14 1 38133 4 2 3 1 38134 5 3 15 1 38135 6 3 4 2 38136 7 4 16 1 38137 8 4 5 1 38138 9 5 10 1 38139 10 5 6 2 38140 11 6 7 1 38141 12 7 8 2 38142 13 8 17 1 38143 14 8 9 am 38144 15 9 10 2 38145 16 10 11 am 38146 17 11 18 1 38147 18 11 12 1 38148 19 12 19 1 38149 20 12 13 1 38150 21 13 22 1 38151 22 13 21 1 38152 23 13 20 1 38153@<TRIPOS>SUBSTRUCTURE 38154 1 VABL 1 38155@<TRIPOS>COMMENT 38156COMMENT 4-(BETA-METHYLHYDRAZINO)PYRIDO(2,3-D)PYRIMIDINE 38157@<TRIPOS>MOLECULE 38158VABROF 38159 28 29 1 0 0 38160SMALL 38161USER_CHARGES 38162@<TRIPOS>ATOM 38163 1 C1 1.6976 3.5841 6.3311 C.3 1 VABR 0.5600 38164 2 C2 2.4418 3.5305 5.0074 C.3 1 VABR 0.2800 38165 3 C3 3.5857 2.6016 5.2949 C.3 1 VABR 0.2800 38166 4 C4 3.0677 1.7201 6.4282 C.3 1 VABR 0.3410 38167 5 C5 4.0050 1.6695 7.6198 C.2 1 VABR 0.4490 38168 6 C6 1.5654 4.7659 8.3668 C.3 1 VABR 0.2800 38169 7 C7 2.6328 2.0634 3.2810 C.3 1 VABR 0.5600 38170 8 C8 3.0465 2.7891 2.0046 C.3 1 VABR 0.0000 38171 9 C9 2.0008 0.7155 2.9642 C.3 1 VABR 0.0000 38172 10 O1 2.3157 4.5482 7.1792 O.3 1 VABR -0.5600 38173 11 O2 1.8244 2.2722 6.9001 O.3 1 VABR -0.5600 38174 12 O3 3.7964 1.8602 4.0891 O.3 1 VABR -0.5600 38175 13 O4 1.6837 2.8608 3.9932 O.3 1 VABR -0.5600 38176 14 O5 5.1874 1.9990 7.6057 O.2 1 VABR -0.5700 38177 15 H1 0.6353 3.8120 6.1880 H 1 VABR 0.0000 38178 16 H2 2.7579 4.5097 4.6336 H 1 VABR 0.0000 38179 17 H3 4.5047 3.1377 5.5490 H 1 VABR 0.0000 38180 18 H4 2.8849 0.6870 6.1155 H 1 VABR 0.0000 38181 19 H5 3.5634 1.2391 8.5355 H 1 VABR 0.0600 38182 20 H6 2.0834 5.5203 8.9651 H 1 VABR 0.0000 38183 21 H7 0.5655 5.1400 8.1267 H 1 VABR 0.0000 38184 22 H8 1.4938 3.8468 8.9559 H 1 VABR 0.0000 38185 23 H9 3.7804 2.2071 1.4373 H 1 VABR 0.0000 38186 24 H10 2.1805 2.9965 1.3674 H 1 VABR 0.0000 38187 25 H11 3.5131 3.7525 2.2399 H 1 VABR 0.0000 38188 26 H12 1.1001 0.8319 2.3524 H 1 VABR 0.0000 38189 27 H13 2.7056 0.0563 2.4468 H 1 VABR 0.0000 38190 28 H14 1.6995 0.2066 3.8869 H 1 VABR 0.0000 38191@<TRIPOS>BOND 38192 1 1 2 1 38193 2 1 10 1 38194 3 1 11 1 38195 4 1 15 1 38196 5 2 3 1 38197 6 2 13 1 38198 7 2 16 1 38199 8 3 4 1 38200 9 3 12 1 38201 10 3 17 1 38202 11 4 5 1 38203 12 4 11 1 38204 13 4 18 1 38205 14 5 14 2 38206 15 5 19 1 38207 16 6 10 1 38208 17 6 20 1 38209 18 6 21 1 38210 19 6 22 1 38211 20 7 8 1 38212 21 7 9 1 38213 22 7 12 1 38214 23 7 13 1 38215 24 8 23 1 38216 25 8 24 1 38217 26 8 25 1 38218 27 9 26 1 38219 28 9 27 1 38220 29 9 28 1 38221@<TRIPOS>SUBSTRUCTURE 38222 1 VABR 1 38223@<TRIPOS>COMMENT 38224COMMENT 2-FORMYL-3,4-(O,O-ISOPROPYLIDENEDIOXY)-5-METHOXY-TETRAHYDRO 38225@<TRIPOS>MOLECULE 38226VACRUM 38227 27 28 1 0 0 38228SMALL 38229USER_CHARGES 38230@<TRIPOS>ATOM 38231 1 N1 1.0975 12.3838 2.3854 N.3 1 VACR 0.3140 38232 2 N2 0.8841 12.7475 3.6715 N.2 1 VACR -0.7068 38233 3 C1 1.2277 14.0449 3.6189 C.2 1 VACR 0.5950 38234 4 N3 1.6771 14.5008 2.4060 N.2 1 VACR -0.5653 38235 5 C2 1.5955 13.4307 1.6404 C.2 1 VACR 0.2705 38236 6 N4 1.1401 14.8982 4.7951 N.2 1 VACR 0.9610 38237 7 O1 0.6763 14.4071 5.8375 O.3 1 VACR -0.5200 38238 8 O2 1.5377 16.0679 4.6764 O.2 1 VACR -0.5200 38239 9 N5 1.9238 13.2494 0.3320 N.3 1 VACR -0.4220 38240 10 C3 3.0061 14.1144 -0.1629 C.3 1 VACR -0.0310 38241 11 C4 1.5897 14.3855 -0.5423 C.3 1 VACR -0.0310 38242 12 C5 0.8512 11.0210 1.9528 C.3 1 VACR 0.2556 38243 13 C6 -0.3311 10.3511 2.6468 C.3 1 VACR 0.0610 38244 14 C7 -1.6300 11.0659 2.3428 C.2 1 VACR 0.4480 38245 15 O3 -1.7757 11.7422 1.3249 O.2 1 VACR -0.5700 38246 16 C8 -2.7583 10.8632 3.3183 C.3 1 VACR 0.0610 38247 17 H1 3.6482 13.6209 -0.8788 H 1 VACR 0.1000 38248 18 H2 3.4880 14.7552 0.5642 H 1 VACR 0.1000 38249 19 H3 1.2430 14.0766 -1.5186 H 1 VACR 0.1000 38250 20 H4 1.0682 15.2141 -0.0805 H 1 VACR 0.1000 38251 21 H6 1.7711 10.4639 2.1633 H 1 VACR 0.0000 38252 22 H7 -0.4308 9.3165 2.3015 H 1 VACR 0.0000 38253 23 H8 -0.1817 10.3306 3.7319 H 1 VACR 0.0000 38254 24 H9 -3.0139 9.8019 3.3664 H 1 VACR 0.0000 38255 25 H10 -3.6361 11.4259 2.9888 H 1 VACR 0.0000 38256 26 H11 -2.4590 11.2253 4.3049 H 1 VACR 0.0000 38257 27 H5 0.6997 11.0275 0.8681 H 1 VACR 0.0000 38258@<TRIPOS>BOND 38259 1 1 12 1 38260 2 1 5 am 38261 3 1 2 1 38262 4 2 3 2 38263 5 3 6 am 38264 6 3 4 am 38265 7 4 5 2 38266 8 5 9 am 38267 9 6 8 2 38268 10 6 7 1 38269 11 9 11 1 38270 12 9 10 1 38271 13 10 18 1 38272 14 10 17 1 38273 15 10 11 1 38274 16 11 20 1 38275 17 11 19 1 38276 18 12 27 1 38277 19 12 21 1 38278 20 12 13 1 38279 21 13 23 1 38280 22 13 22 1 38281 23 13 14 1 38282 24 14 16 1 38283 25 14 15 2 38284 26 16 26 1 38285 27 16 25 1 38286 28 16 24 1 38287@<TRIPOS>SUBSTRUCTURE 38288 1 VACR 1 38289@<TRIPOS>COMMENT 38290COMMENT 5-(1-AZIRIDINYL)-3-NITRO-1-(3-OXO-BUTYL)-1,2,4-TRIAZOLE (PO 38291@<TRIPOS>MOLECULE 38292VAJFAN 38293 26 27 1 0 0 38294SMALL 38295USER_CHARGES 38296@<TRIPOS>ATOM 38297 1 C1 3.0462 -1.2230 10.4355 C.1 1 VAJF 0.4921 38298 2 C2 2.8150 -0.6614 9.1511 C.2 1 VAJF 0.1660 38299 3 C3 2.7919 -1.3704 8.0221 C.2 1 VAJF 0.1660 38300 4 C4 2.9957 -2.7753 7.9637 C.1 1 VAJF 0.4921 38301 5 C5 -0.4719 -0.4310 8.2862 C.2 1 VAJF -0.0090 38302 6 C6 -0.6901 -0.3335 9.6636 C.2 1 VAJF -0.1500 38303 7 C7 -1.0981 -1.4617 10.3753 C.2 1 VAJF -0.1500 38304 8 C8 -1.3033 -2.6813 9.7164 C.2 1 VAJF -0.1435 38305 9 C9 -1.1400 -2.7485 8.3263 C.2 1 VAJF -0.1500 38306 10 C10 -0.7321 -1.6249 7.6072 C.2 1 VAJF -0.1500 38307 11 C11 -1.7708 -3.8855 10.4822 C.3 1 VAJF 0.1435 38308 12 N1 1.8239 0.8678 7.4237 N.3 1 VAJF -0.3180 38309 13 N2 3.2311 -1.6817 11.4842 N.1 1 VAJF -0.5571 38310 14 N3 3.1582 -3.9223 7.9163 N.1 1 VAJF -0.5571 38311 15 S1 2.5548 1.0390 8.9621 S.3 1 VAJF -0.0110 38312 16 S2 2.5061 -0.4566 6.5805 S.3 1 VAJF -0.0110 38313 17 S3 0.1087 0.9957 7.3784 S.1 1 VAJF 1.4470 38314 18 O1 -0.3395 0.8288 6.0086 O.2 1 VAJF -0.6500 38315 19 O2 -0.2961 2.1649 8.1362 O.2 1 VAJF -0.6500 38316 20 H1 -0.5469 0.6081 10.1907 H 1 VAJF 0.1500 38317 21 H2 -1.2627 -1.3854 11.4492 H 1 VAJF 0.1500 38318 22 H3 -1.3374 -3.6793 7.7965 H 1 VAJF 0.1500 38319 23 H4 -0.6218 -1.6931 6.5264 H 1 VAJF 0.1500 38320 24 H5 -1.3832 -3.8709 11.5063 H 1 VAJF 0.0000 38321 25 H6 -1.4138 -4.8085 10.0133 H 1 VAJF 0.0000 38322 26 H7 -2.8644 -3.9053 10.5170 H 1 VAJF 0.0000 38323@<TRIPOS>BOND 38324 1 1 2 1 38325 2 1 13 3 38326 3 2 3 2 38327 4 2 15 1 38328 5 3 4 1 38329 6 3 16 1 38330 7 4 14 3 38331 8 5 6 2 38332 9 5 10 1 38333 10 5 17 1 38334 11 6 7 1 38335 12 6 20 1 38336 13 7 8 2 38337 14 7 21 1 38338 15 8 9 1 38339 16 8 11 1 38340 17 9 10 2 38341 18 9 22 1 38342 19 10 23 1 38343 20 11 24 1 38344 21 11 25 1 38345 22 11 26 1 38346 23 12 15 1 38347 24 12 16 1 38348 25 12 17 1 38349 26 17 18 2 38350 27 17 19 2 38351@<TRIPOS>SUBSTRUCTURE 38352 1 VAJF 1 38353@<TRIPOS>COMMENT 38354COMMENT 2-(P-TOLYLSULFONYL)-4,5-DICYANO-1,3,2-DITHIAZOLE 38355@<TRIPOS>MOLECULE 38356VALTEH 38357 8 7 1 0 0 38358SMALL 38359USER_CHARGES 38360@<TRIPOS>ATOM 38361 1 S3 -0.4682 -3.1153 2.8072 S.2 1 VALT -0.7500 38362 2 S4 -2.6744 -4.1834 1.0019 S.3 1 VALT -0.7500 38363 3 C3 -1.2091 -3.4275 1.3307 C.2 1 VALT 0.7950 38364 4 O2 -0.4880 -3.0818 0.2449 O.3 1 VALT -0.5750 38365 5 C4 -0.7513 -1.7602 -0.2153 C.3 1 VALT 0.2800 38366 6 H4 -0.1221 -1.5785 -1.0917 H 1 VALT 0.0000 38367 7 H5 -0.4962 -1.0136 0.5436 H 1 VALT 0.0000 38368 8 H6 -1.7961 -1.6430 -0.5201 H 1 VALT 0.0000 38369@<TRIPOS>BOND 38370 1 1 3 2 38371 2 2 3 1 38372 3 3 4 1 38373 4 4 5 1 38374 5 5 8 1 38375 6 5 7 1 38376 7 5 6 1 38377@<TRIPOS>SUBSTRUCTURE 38378 1 VALT 1 38379@<TRIPOS>COMMENT 38380COMMENT POTASSIUM O-METHYLDITHIOCARBONATE POTASSIUM METHYLXANTHATE 38381@<TRIPOS>MOLECULE 38382VALWOU 38383 31 32 1 0 0 38384SMALL 38385USER_CHARGES 38386@<TRIPOS>ATOM 38387 1 S1 -3.2041 0.1999 8.6171 S.3 1 VALW -0.4600 38388 2 S2 -3.0262 2.5287 6.7298 S.1 1 VALW 0.1123 38389 3 O1 -3.2872 3.2134 8.0550 O.2 1 VALW -0.6000 38390 4 O2 -1.5541 2.3398 6.4435 O.2 1 VALW -0.6000 38391 5 C1 -3.6498 0.7930 6.9989 C.3 1 VALW 0.9977 38392 6 F1 -5.0072 0.8218 6.8941 F 1 VALW -0.3400 38393 7 F2 -3.2190 -0.0349 6.0148 F 1 VALW -0.3400 38394 8 C2 -1.5176 -0.2065 8.2909 C.3 1 VALW 1.4130 38395 9 F3 -1.0555 -0.0076 7.0443 F 1 VALW -0.3400 38396 10 F4 -1.4197 -1.5634 8.4557 F 1 VALW -0.3400 38397 11 N1 -0.5217 0.3612 9.3001 N.3 1 VALW -1.0120 38398 12 C3 -0.8475 -0.1028 10.7071 C.3 1 VALW 0.5030 38399 13 C4 0.2631 0.3441 11.6625 C.3 1 VALW 0.0000 38400 14 C5 -0.4851 1.8901 9.2453 C.3 1 VALW 0.5030 38401 15 C6 0.5153 2.3997 10.2936 C.3 1 VALW 0.0000 38402 16 C7 0.8513 -0.1557 8.8803 C.3 1 VALW 0.5030 38403 17 C8 1.9200 0.4078 9.8214 C.3 1 VALW 0.0000 38404 18 C9 1.2739 1.2343 10.9352 C.3 1 VALW 0.0000 38405 19 H1 -0.9413 -1.1944 10.7077 H 1 VALW 0.0000 38406 20 H2 -1.7996 0.3412 11.0154 H 1 VALW 0.0000 38407 21 H3 0.7656 -0.5355 12.0831 H 1 VALW 0.0000 38408 22 H4 -0.1774 0.8803 12.5118 H 1 VALW 0.0000 38409 23 H5 -1.4770 2.2803 9.4712 H 1 VALW 0.0000 38410 24 H6 -0.1454 2.1848 8.2527 H 1 VALW 0.0000 38411 25 H7 1.2153 3.0993 9.8208 H 1 VALW 0.0000 38412 26 H8 -0.0165 2.9732 11.0629 H 1 VALW 0.0000 38413 27 H9 1.0505 0.1556 7.8484 H 1 VALW 0.0000 38414 28 H10 0.8360 -1.2507 8.9270 H 1 VALW 0.0000 38415 29 H11 2.5068 -0.4158 10.2459 H 1 VALW 0.0000 38416 30 H12 2.6256 1.0251 9.2518 H 1 VALW 0.0000 38417 31 H13 2.0330 1.6041 11.6322 H 1 VALW 0.0000 38418@<TRIPOS>BOND 38419 1 1 8 1 38420 2 1 5 1 38421 3 2 5 1 38422 4 2 4 2 38423 5 2 3 2 38424 6 5 7 1 38425 7 5 6 1 38426 8 8 11 1 38427 9 8 10 1 38428 10 8 9 1 38429 11 11 16 1 38430 12 11 14 1 38431 13 11 12 1 38432 14 12 20 1 38433 15 12 19 1 38434 16 12 13 1 38435 17 13 22 1 38436 18 13 21 1 38437 19 13 18 1 38438 20 14 24 1 38439 21 14 23 1 38440 22 14 15 1 38441 23 15 26 1 38442 24 15 25 1 38443 25 15 18 1 38444 26 16 28 1 38445 27 16 27 1 38446 28 16 17 1 38447 29 17 30 1 38448 30 17 29 1 38449 31 17 18 1 38450 32 18 31 1 38451@<TRIPOS>SUBSTRUCTURE 38452 1 VALW 1 38453@<TRIPOS>COMMENT 38454COMMENT (QUINUCLIDINO-DIFLUOROMETHYLTHIO)-DIFLUOROMETHANESULFINATE 38455@<TRIPOS>MOLECULE 38456VAPZOB10 38457 32 34 1 0 0 38458SMALL 38459USER_CHARGES 38460@<TRIPOS>ATOM 38461 1 N1 4.0579 5.7957 13.0513 N.2 1 UNCH -0.3381 38462 2 N2 4.1786 4.6964 13.8693 N.2 1 UNCH -0.3381 38463 3 C1 4.8067 3.7500 13.1938 C.2 1 UNCH 0.0065 38464 4 N3 5.0998 4.2077 11.9322 N.3 1 UNCH 0.5052 38465 5 N4 5.7210 3.5239 10.9256 N.2 1 UNCH -0.6520 38466 6 C2 5.8407 4.2347 9.8499 C.2 1 UNCH 0.3756 38467 7 C3 5.3748 5.6287 9.6613 C.2 1 UNCH -0.1356 38468 8 C4 4.7779 6.2490 10.6924 C.2 1 UNCH 0.1450 38469 9 C5 4.6193 5.5010 11.8958 C.2 1 UNCH 0.1415 38470 10 N5 4.3251 7.5547 10.6118 N.3 1 UNCH -0.9000 38471 11 C6 5.1932 2.4006 13.6739 C.3 1 UNCH 0.4600 38472 12 C7 6.3599 2.4522 14.6662 C.3 1 UNCH 0.2800 38473 13 C8 5.9547 1.4041 15.6921 C.3 1 UNCH 0.2800 38474 14 C9 4.4425 1.5577 15.7429 C.3 1 UNCH 0.2800 38475 15 C10 3.9763 2.6892 16.6640 C.3 1 UNCH 0.2800 38476 16 O1 7.6151 2.1341 14.0667 O.3 1 UNCH -0.6800 38477 17 O2 6.3302 0.1096 15.1792 O.3 1 UNCH -0.6800 38478 18 O3 4.0502 1.8493 14.3785 O.3 1 UNCH -0.5600 38479 19 O4 2.5557 2.7936 16.6072 O.3 1 UNCH -0.6800 38480 20 H1 6.3322 3.7856 8.9703 H 1 UNCH 0.0600 38481 21 H2 5.5556 6.1016 8.7058 H 1 UNCH 0.1500 38482 22 H3 3.9992 7.8324 9.6912 H 1 UNCH 0.4000 38483 23 H4 3.6482 7.7646 11.3485 H 1 UNCH 0.4000 38484 24 H5 5.4089 1.7248 12.8391 H 1 UNCH 0.0000 38485 25 H6 6.4499 3.4372 15.1384 H 1 UNCH 0.0000 38486 26 H7 6.4543 1.5279 16.6566 H 1 UNCH 0.0000 38487 27 H8 3.9390 0.6246 16.0185 H 1 UNCH 0.0000 38488 28 H9 4.3890 3.6609 16.3802 H 1 UNCH 0.0000 38489 29 H10 4.2598 2.4834 17.7006 H 1 UNCH 0.0000 38490 30 H11 7.7344 1.1689 14.1903 H 1 UNCH 0.4000 38491 31 H12 5.5830 -0.2374 14.6543 H 1 UNCH 0.4000 38492 32 H13 2.3449 2.9923 15.6729 H 1 UNCH 0.4000 38493@<TRIPOS>BOND 38494 1 1 2 1 38495 2 1 9 2 38496 3 2 3 2 38497 4 3 4 am 38498 5 3 11 1 38499 6 4 5 1 38500 7 4 9 am 38501 8 5 6 2 38502 9 6 7 1 38503 10 6 20 1 38504 11 7 8 2 38505 12 7 21 1 38506 13 8 9 1 38507 14 8 10 1 38508 15 10 22 1 38509 16 10 23 1 38510 17 11 12 1 38511 18 11 18 1 38512 19 11 24 1 38513 20 12 13 1 38514 21 12 16 1 38515 22 12 25 1 38516 23 13 14 1 38517 24 13 17 1 38518 25 13 26 1 38519 26 14 15 1 38520 27 14 18 1 38521 28 14 27 1 38522 29 15 19 1 38523 30 15 28 1 38524 31 15 29 1 38525 32 16 30 1 38526 33 17 31 1 38527 34 19 32 1 38528@<TRIPOS>SUBSTRUCTURE 38529 1 UNCH 1 38530@<TRIPOS>COMMENT 38531COMMENT 8-AMINO-3-BETA-D-RIBOFURANOSYL-1,2,4-TRIAZOLO(4,3-B)PYRIDAZ 38532@<TRIPOS>MOLECULE 38533VASDOI 38534 20 21 1 0 0 38535SMALL 38536USER_CHARGES 38537@<TRIPOS>ATOM 38538 1 C1 1.4044 2.0158 11.3041 C.2 1 VASD -0.1050 38539 2 C2 1.6080 1.1513 12.3134 C.2 1 VASD -0.1238 38540 3 C3 1.8895 -0.3027 12.0468 C.2 1 VASD 0.7056 38541 4 O1 1.9356 -0.7367 10.7435 O.3 1 VASD -0.2120 38542 5 C4 1.7276 0.1535 9.7551 C.2 1 VASD 0.0620 38543 6 C5 1.7244 -0.0463 8.3661 C.2 1 VASD -0.1500 38544 7 C6 1.4599 1.1967 7.8264 C.2 1 VASD -0.0400 38545 8 O2 1.3054 2.1261 8.8179 O.3 1 VASD -0.2800 38546 9 C7 1.4713 1.4790 10.0091 C.2 1 VASD 0.0950 38547 10 C8 1.5710 1.5606 13.7524 C.3 1 VASD 0.1382 38548 11 O3 2.0733 -1.0796 12.9800 O.2 1 VASD -0.5700 38549 12 C9 1.3181 1.6932 6.4433 C.3 1 VASD 0.1800 38550 13 H1 1.1990 3.0691 11.4489 H 1 VASD 0.1500 38551 14 H2 1.8908 -0.9655 7.8236 H 1 VASD 0.1500 38552 15 H3 1.3614 2.6297 13.8661 H 1 VASD 0.0000 38553 16 H4 0.7897 1.0116 14.2882 H 1 VASD 0.0000 38554 17 H5 2.5334 1.3591 14.2342 H 1 VASD 0.0000 38555 18 H6 0.3224 2.1206 6.2905 H 1 VASD 0.0000 38556 19 H7 2.0631 2.4675 6.2365 H 1 VASD 0.0000 38557 20 H8 1.4569 0.8842 5.7196 H 1 VASD 0.0000 38558@<TRIPOS>BOND 38559 1 1 2 2 38560 2 1 9 1 38561 3 1 13 1 38562 4 2 3 1 38563 5 2 10 1 38564 6 3 4 1 38565 7 3 11 2 38566 8 4 5 1 38567 9 5 6 1 38568 10 5 9 2 38569 11 6 7 2 38570 12 6 14 1 38571 13 7 8 1 38572 14 7 12 1 38573 15 8 9 1 38574 16 10 15 1 38575 17 10 16 1 38576 18 10 17 1 38577 19 12 18 1 38578 20 12 19 1 38579 21 12 20 1 38580@<TRIPOS>SUBSTRUCTURE 38581 1 VASD 1 38582@<TRIPOS>COMMENT 38583COMMENT 2,6-DIMETHYL-5H-FURO(3,2-B)PYRAN-5-ONE 38584@<TRIPOS>MOLECULE 38585VATKAC 38586 29 31 1 0 0 38587SMALL 38588USER_CHARGES 38589@<TRIPOS>ATOM 38590 1 CL1 2.6837 4.8763 1.4585 CL 1 VATK -0.1400 38591 2 S1 0.2528 2.6150 -5.7387 S.3 1 VATK -0.2860 38592 3 O1 2.5543 1.8881 1.4123 O.2 1 VATK -0.5700 38593 4 O2 1.8449 0.2548 -0.7285 O.2 1 VATK -0.5700 38594 5 N1 1.0362 1.7153 -3.2628 N.3 1 VATK 0.0476 38595 6 N2 1.7959 5.7786 -1.3787 N.3 1 VATK -0.8691 38596 7 C1 1.4731 3.5479 -2.1194 C.2 1 VATK -0.0460 38597 8 C2 1.8472 4.4185 -1.0582 C.2 1 VATK 0.1460 38598 9 C3 2.2075 3.8808 0.1263 C.2 1 VATK 0.1544 38599 10 C4 2.2274 2.3902 0.3421 C.2 1 VATK 0.5556 38600 11 C5 1.8287 1.4720 -0.8392 C.2 1 VATK 0.6550 38601 12 C6 1.4615 2.1857 -2.0322 C.2 1 VATK -0.2366 38602 13 C7 0.8057 2.7962 -4.1007 C.2 1 VATK -0.0956 38603 14 C8 1.0604 3.9554 -3.3965 C.2 1 VATK -0.1810 38604 15 C9 0.9463 5.4077 -3.7245 C.3 1 VATK 0.1810 38605 16 C10 1.8466 6.2471 -2.7789 C.3 1 VATK 0.3691 38606 17 C11 0.8695 0.3060 -3.5586 C.3 1 VATK 0.2556 38607 18 C12 1.8103 2.8439 -6.6279 C.3 1 VATK 0.2300 38608 19 H1 2.2672 6.3766 -0.7016 H 1 VATK 0.4000 38609 20 H2 1.2213 5.6065 -4.7654 H 1 VATK 0.0000 38610 21 H3 -0.0989 5.7124 -3.5904 H 1 VATK 0.0000 38611 22 H4 1.5466 7.2994 -2.8205 H 1 VATK 0.0000 38612 23 H5 2.8878 6.1893 -3.1200 H 1 VATK 0.0000 38613 24 H6 0.1541 -0.1115 -2.8451 H 1 VATK 0.0000 38614 25 H7 0.4926 0.1540 -4.5698 H 1 VATK 0.0000 38615 26 H8 1.8437 -0.1802 -3.4606 H 1 VATK 0.0000 38616 27 H9 2.2187 3.8407 -6.4411 H 1 VATK 0.0000 38617 28 H10 2.5408 2.0909 -6.3191 H 1 VATK 0.0000 38618 29 H11 1.6322 2.7367 -7.7011 H 1 VATK 0.0000 38619@<TRIPOS>BOND 38620 1 1 9 1 38621 2 2 13 1 38622 3 2 18 1 38623 4 3 10 2 38624 5 4 11 2 38625 6 5 12 1 38626 7 5 13 1 38627 8 5 17 1 38628 9 6 8 1 38629 10 6 16 1 38630 11 6 19 1 38631 12 7 8 1 38632 13 7 12 2 38633 14 7 14 1 38634 15 8 9 2 38635 16 9 10 1 38636 17 10 11 1 38637 18 11 12 1 38638 19 13 14 2 38639 20 14 15 1 38640 21 15 16 1 38641 22 15 20 1 38642 23 15 21 1 38643 24 16 22 1 38644 25 16 23 1 38645 26 17 24 1 38646 27 17 25 1 38647 28 17 26 1 38648 29 18 27 1 38649 30 18 28 1 38650 31 18 29 1 38651@<TRIPOS>SUBSTRUCTURE 38652 1 VATK 1 38653@<TRIPOS>COMMENT 38654COMMENT BATZELLINE A METHANOL SOLVATE 38655@<TRIPOS>MOLECULE 38656VAWDUS 38657 23 23 1 0 0 38658SMALL 38659USER_CHARGES 38660@<TRIPOS>ATOM 38661 1 P1 0.3643 4.8512 8.4631 P 1 VAWD 1.0782 38662 2 O1 1.1212 3.4577 8.7540 O.3 1 VAWD -0.5512 38663 3 O2 1.0179 6.0770 9.0241 O.2 1 VAWD -0.7000 38664 4 O3 -1.4239 4.3441 10.8995 O.3 1 VAWD -0.6330 38665 5 O4 -0.8952 4.5522 4.1952 O.3 1 VAWD -0.5200 38666 6 O5 -2.5064 5.9084 4.8215 O.2 1 VAWD -0.5200 38667 7 N1 -2.0610 4.4823 9.8095 N.2 1 VAWD 0.3370 38668 8 N2 -1.5639 5.1421 5.0507 N.2 1 VAWD 0.8356 38669 9 C1 -1.3883 4.6830 8.7024 C.2 1 VAWD -0.1174 38670 10 C2 -2.0966 4.8194 7.3970 C.2 1 VAWD -0.1238 38671 11 C3 -1.1803 4.9353 6.4267 C.2 1 VAWD 0.0662 38672 12 C4 0.2747 4.8897 6.6775 C.3 1 VAWD 0.1382 38673 13 C5 -3.5886 4.7710 7.3198 C.3 1 VAWD 0.1382 38674 14 C6 1.4062 3.1373 10.1038 C.3 1 VAWD 0.2800 38675 15 H1 -3.9630 4.6200 6.3043 H 1 VAWD 0.0000 38676 16 H2 -3.9769 3.9326 7.9076 H 1 VAWD 0.0000 38677 17 H3 -4.0187 5.6975 7.7125 H 1 VAWD 0.0000 38678 18 H4 0.7357 3.9979 6.2416 H 1 VAWD 0.0000 38679 19 H5 0.7831 5.7792 6.2923 H 1 VAWD 0.0000 38680 20 H6 1.5918 4.0365 10.6973 H 1 VAWD 0.0000 38681 21 H7 0.5709 2.5749 10.5272 H 1 VAWD 0.0000 38682 22 H8 2.3000 2.5088 10.1302 H 1 VAWD 0.0000 38683 23 H9 -3.0783 4.4173 9.8793 H 1 VAWD 0.2920 38684@<TRIPOS>BOND 38685 1 1 12 1 38686 2 1 9 1 38687 3 1 3 2 38688 4 1 2 1 38689 5 2 14 1 38690 6 4 7 1 38691 7 5 8 1 38692 8 6 8 2 38693 9 7 23 1 38694 10 7 9 2 38695 11 8 11 1 38696 12 9 10 1 38697 13 10 13 1 38698 14 10 11 2 38699 15 11 12 1 38700 16 12 19 1 38701 17 12 18 1 38702 18 13 17 1 38703 19 13 16 1 38704 20 13 15 1 38705 21 14 22 1 38706 22 14 21 1 38707 23 14 20 1 38708@<TRIPOS>SUBSTRUCTURE 38709 1 VAWD 1 38710@<TRIPOS>COMMENT 38711COMMENT 1-METHOXY-2-OXIMINO-3-METHYL-4-NITRO-3-PHOSPHOLENE-1-OXIDE 38712@<TRIPOS>MOLECULE 38713VAWMOV 38714 30 31 1 0 0 38715SMALL 38716USER_CHARGES 38717@<TRIPOS>ATOM 38718 1 N1 2.2657 7.8503 1.9758 N.3 1 UNCH 0.3140 38719 2 C1 1.7247 6.2191 0.7815 C.2 1 UNCH 0.4530 38720 3 C2 3.2985 7.5830 1.1289 C.2 1 UNCH 0.0365 38721 4 O1 1.5998 3.7014 0.2723 O.2 1 UNCH -0.6500 38722 5 N2 -0.5822 4.6749 1.0576 N.3 1 UNCH -0.9780 38723 6 C3 0.8426 9.1841 3.5744 C.3 1 UNCH 0.2800 38724 7 C4 2.3465 8.5016 5.2587 C.3 1 UNCH 0.2800 38725 8 O2 3.1160 8.5536 4.0356 O.3 1 UNCH -0.5600 38726 9 O3 -0.0321 8.7588 5.8112 O.3 1 UNCH -0.6800 38727 10 N3 1.2441 6.9807 1.7941 N.2 1 UNCH -0.7068 38728 11 N4 2.9872 6.5742 0.3515 N.2 1 UNCH -0.5653 38729 12 S1 0.7924 4.8850 0.0799 S.1 1 UNCH 1.5010 38730 13 O4 0.3501 5.3621 -1.2099 O.2 1 UNCH -0.6500 38731 14 C5 2.2234 8.9192 2.9608 C.3 1 UNCH 0.5356 38732 15 C6 0.8954 8.3246 4.8269 C.3 1 UNCH 0.2800 38733 16 C7 2.8334 7.3617 6.1524 C.3 1 UNCH 0.2800 38734 17 O5 0.6962 10.5608 3.9864 O.3 1 UNCH -0.6800 38735 18 O6 4.1288 7.6687 6.6662 O.3 1 UNCH -0.6800 38736 19 H1 4.2268 8.1395 1.1256 H 1 UNCH 0.1500 38737 20 H2 -0.7660 5.5389 1.5719 H 1 UNCH 0.4200 38738 21 H3 -0.4198 3.8798 1.6758 H 1 UNCH 0.4200 38739 22 H4 2.6233 9.8169 2.4759 H 1 UNCH 0.0000 38740 23 H5 -0.0135 8.9537 2.9338 H 1 UNCH 0.0000 38741 24 H6 0.6866 7.2768 4.5829 H 1 UNCH 0.0000 38742 25 H7 2.4970 9.4563 5.7787 H 1 UNCH 0.0000 38743 26 H8 2.9141 6.4300 5.5829 H 1 UNCH 0.0000 38744 27 H9 2.1599 7.2145 7.0021 H 1 UNCH 0.0000 38745 28 H10 0.5096 11.0911 3.1896 H 1 UNCH 0.4000 38746 29 H11 -0.0497 9.7368 5.7448 H 1 UNCH 0.4000 38747 30 H12 4.4271 6.8937 7.1725 H 1 UNCH 0.4000 38748@<TRIPOS>BOND 38749 1 1 3 am 38750 2 1 10 1 38751 3 1 14 1 38752 4 2 10 2 38753 5 2 11 am 38754 6 2 12 1 38755 7 3 11 2 38756 8 3 19 1 38757 9 4 12 2 38758 10 5 12 1 38759 11 5 20 1 38760 12 5 21 1 38761 13 6 14 1 38762 14 6 15 1 38763 15 6 17 1 38764 16 6 23 1 38765 17 7 8 1 38766 18 7 15 1 38767 19 7 16 1 38768 20 7 25 1 38769 21 8 14 1 38770 22 9 15 1 38771 23 9 29 1 38772 24 12 13 2 38773 25 14 22 1 38774 26 15 24 1 38775 27 16 18 1 38776 28 16 26 1 38777 29 16 27 1 38778 30 17 28 1 38779 31 18 30 1 38780@<TRIPOS>SUBSTRUCTURE 38781 1 UNCH 1 38782@<TRIPOS>COMMENT 38783COMMENT 1BETA-D-RIBOFURANOSYL-1,2,4-TRIAZOLE-3-SULFONAMIDE 38784@<TRIPOS>MOLECULE 38785VAWWAR 38786 33 32 1 0 0 38787SMALL 38788USER_CHARGES 38789@<TRIPOS>ATOM 38790 1 BR1 4.1017 2.8927 11.4672 BR 1 VAWW -0.2300 38791 2 O1 5.0147 0.1570 9.4157 O.3 1 VAWW -0.5200 38792 3 O2 5.3171 -1.0440 7.6136 O.2 1 VAWW -0.5200 38793 4 O3 8.4001 -1.4158 8.0880 O.3 1 VAWW -0.5200 38794 5 O4 8.1328 -0.0828 6.3540 O.2 1 VAWW -0.5200 38795 6 N1 5.6995 -0.2118 8.4483 N.2 1 VAWW 0.8356 38796 7 N2 7.8908 -0.4421 7.5156 N.2 1 VAWW 0.8356 38797 8 N3 6.5047 2.4419 9.4950 N.3 1 VAWW -0.8691 38798 9 C1 7.0022 0.3692 8.2823 C.2 1 VAWW 0.4088 38799 10 C2 7.3714 1.5821 8.7777 C.2 1 VAWW -0.0382 38800 11 C3 8.7893 2.0771 8.5323 C.3 1 VAWW 0.1382 38801 12 C4 6.6931 3.6903 10.2820 C.3 1 VAWW 0.3691 38802 13 C5 5.2488 4.3009 10.6020 C.3 1 VAWW 0.2300 38803 14 C6 5.2500 5.4744 11.5967 C.3 1 VAWW 0.0000 38804 15 C7 4.4836 4.7158 9.3313 C.3 1 VAWW 0.0000 38805 16 C8 7.5078 4.7281 9.4809 C.3 1 VAWW 0.0000 38806 17 C9 7.4586 3.3475 11.5778 C.3 1 VAWW 0.0000 38807 18 H1 9.4675 1.3232 8.1236 H 1 VAWW 0.0000 38808 19 H2 9.2626 2.3945 9.4633 H 1 VAWW 0.0000 38809 20 H3 8.7793 2.9093 7.8218 H 1 VAWW 0.0000 38810 21 H4 4.2314 5.8388 11.7802 H 1 VAWW 0.0000 38811 22 H5 5.8253 6.3259 11.2225 H 1 VAWW 0.0000 38812 23 H6 5.6585 5.1912 12.5721 H 1 VAWW 0.0000 38813 24 H7 4.4062 3.8926 8.6127 H 1 VAWW 0.0000 38814 25 H8 3.4605 5.0351 9.5644 H 1 VAWW 0.0000 38815 26 H9 4.9716 5.5572 8.8286 H 1 VAWW 0.0000 38816 27 H10 7.1741 4.7885 8.4394 H 1 VAWW 0.0000 38817 28 H11 7.4358 5.7294 9.9152 H 1 VAWW 0.0000 38818 29 H12 8.5767 4.4990 9.4720 H 1 VAWW 0.0000 38819 30 H13 8.4331 2.8968 11.3693 H 1 VAWW 0.0000 38820 31 H14 6.9180 2.6273 12.1993 H 1 VAWW 0.0000 38821 32 H15 7.6531 4.2410 12.1796 H 1 VAWW 0.0000 38822 33 H16 5.6422 1.9587 9.8016 H 1 VAWW 0.4000 38823@<TRIPOS>BOND 38824 1 1 13 1 38825 2 2 6 1 38826 3 3 6 2 38827 4 4 7 1 38828 5 5 7 2 38829 6 6 9 1 38830 7 7 9 1 38831 8 8 33 1 38832 9 8 12 1 38833 10 8 10 1 38834 11 9 10 2 38835 12 10 11 1 38836 13 11 20 1 38837 14 11 19 1 38838 15 11 18 1 38839 16 12 17 1 38840 17 12 16 1 38841 18 12 13 1 38842 19 13 15 1 38843 20 13 14 1 38844 21 14 23 1 38845 22 14 22 1 38846 23 14 21 1 38847 24 15 26 1 38848 25 15 25 1 38849 26 15 24 1 38850 27 16 29 1 38851 28 16 28 1 38852 29 16 27 1 38853 30 17 32 1 38854 31 17 31 1 38855 32 17 30 1 38856@<TRIPOS>SUBSTRUCTURE 38857 1 VAWW 1 38858@<TRIPOS>COMMENT 38859COMMENT N-(2,2-DINITRO-1-METHYLETHENYL)-2-BROMO-1,1,2-TRIMETHYLPROP 38860@<TRIPOS>MOLECULE 38861VAYKUB 38862 26 26 1 0 0 38863SMALL 38864USER_CHARGES 38865@<TRIPOS>ATOM 38866 1 N4 6.2138 10.9567 0.8083 N.2 1 VAYK -0.1790 38867 2 C9 6.1986 11.1174 2.1368 C.2 1 VAYK 0.5275 38868 3 N5 5.1997 11.7521 2.7882 N.2 1 VAYK -0.6200 38869 4 C10 4.1829 12.2231 2.0494 C.2 1 VAYK 0.4100 38870 5 C11 4.1379 12.0900 0.6673 C.2 1 VAYK -0.1435 38871 6 C12 5.2070 11.4322 0.0661 C.2 1 VAYK 0.2110 38872 7 C13 7.3521 10.5898 2.9277 C.3 1 VAYK 0.1435 38873 8 N6 3.2081 12.9108 2.7527 N.3 1 VAYK -0.9000 38874 9 C14 3.0224 12.6796 -0.1504 C.3 1 VAYK 0.4235 38875 10 O2 3.1527 12.2487 -1.5061 O.3 1 VAYK -0.5600 38876 11 C15 2.1197 12.7950 -2.3310 C.3 1 VAYK 0.2800 38877 12 C16 2.3261 12.2946 -3.7466 C.3 1 VAYK 0.0000 38878 13 H14 6.9962 10.4798 0.3654 H 1 VAYK 0.4570 38879 14 H15 2.2602 12.5822 2.5983 H 1 VAYK 0.4000 38880 15 H16 3.4305 12.8965 3.7476 H 1 VAYK 0.4000 38881 16 H17 5.2913 11.2788 -1.0052 H 1 VAYK 0.1500 38882 17 H18 8.2525 11.1673 2.6994 H 1 VAYK 0.0000 38883 18 H19 7.1550 10.6597 4.0017 H 1 VAYK 0.0000 38884 19 H20 7.5302 9.5400 2.6768 H 1 VAYK 0.0000 38885 20 H21 2.0560 12.3373 0.2368 H 1 VAYK 0.0000 38886 21 H22 3.0793 13.7734 -0.1091 H 1 VAYK 0.0000 38887 22 H23 1.1413 12.4719 -1.9593 H 1 VAYK 0.0000 38888 23 H24 2.1712 13.8890 -2.3103 H 1 VAYK 0.0000 38889 24 H25 1.5563 12.6884 -4.4160 H 1 VAYK 0.0000 38890 25 H26 2.2952 11.2004 -3.7769 H 1 VAYK 0.0000 38891 26 H27 3.3096 12.5958 -4.1223 H 1 VAYK 0.0000 38892@<TRIPOS>BOND 38893 1 1 13 1 38894 2 1 6 2 38895 3 1 2 am 38896 4 2 7 1 38897 5 2 3 2 38898 6 3 4 1 38899 7 4 8 1 38900 8 4 5 2 38901 9 5 9 1 38902 10 5 6 1 38903 11 6 16 1 38904 12 7 19 1 38905 13 7 18 1 38906 14 7 17 1 38907 15 8 15 1 38908 16 8 14 1 38909 17 9 21 1 38910 18 9 20 1 38911 19 9 10 1 38912 20 10 11 1 38913 21 11 23 1 38914 22 11 22 1 38915 23 11 12 1 38916 24 12 26 1 38917 25 12 25 1 38918 26 12 24 1 38919@<TRIPOS>SUBSTRUCTURE 38920 1 VAYK 1 38921@<TRIPOS>COMMENT 38922COMMENT 2-METHYL-4-AMINO-5-ETHOXYMETHYLPYRIMIDINE MONOHYDROGEN BROM 38923@<TRIPOS>MOLECULE 38924VAZHUZ 38925 26 27 1 0 0 38926SMALL 38927USER_CHARGES 38928@<TRIPOS>ATOM 38929 1 C1 2.1432 5.5827 4.4315 C.2 1 UNCH 0.0862 38930 2 C2 2.8458 5.7960 3.2285 C.2 1 UNCH -0.1500 38931 3 C3 2.3173 6.6246 2.2386 C.2 1 UNCH 0.0825 38932 4 C4 1.0769 7.2319 2.4605 C.2 1 UNCH 0.0825 38933 5 C5 0.3639 7.0242 3.6335 C.2 1 UNCH -0.1500 38934 6 C6 0.8954 6.1929 4.6203 C.2 1 UNCH -0.1500 38935 7 C7 2.7541 4.6641 5.4396 C.2 1 UNCH 0.5688 38936 8 C8 4.1511 6.3000 0.7593 C.3 1 UNCH 0.2800 38937 9 O1 3.5362 3.8042 5.0278 O.2 1 UNCH -0.5700 38938 10 O2 2.8979 6.9181 1.0316 O.3 1 UNCH -0.3625 38939 11 O3 0.5307 8.0500 1.5096 O.3 1 UNCH -0.5325 38940 12 C9 2.4520 4.7852 6.8532 C.2 1 UNCH 0.1015 38941 13 C10 2.4829 4.3020 9.0214 C.2 1 UNCH -0.3016 38942 14 C11 1.7524 5.4390 8.7787 C.2 1 UNCH 0.0772 38943 15 N1 2.9270 3.9003 7.7942 N.3 1 UNCH 0.0332 38944 16 N2 1.7418 5.7323 7.4388 N.2 1 UNCH -0.5653 38945 17 H1 3.8040 5.3028 3.0945 H 1 UNCH 0.1500 38946 18 H2 -0.6002 7.5034 3.7777 H 1 UNCH 0.1500 38947 19 H3 0.3142 6.0284 5.5240 H 1 UNCH 0.1500 38948 20 H4 4.4738 6.6244 -0.2347 H 1 UNCH 0.0000 38949 21 H5 4.0571 5.2092 0.7396 H 1 UNCH 0.0000 38950 22 H6 4.9127 6.6201 1.4778 H 1 UNCH 0.0000 38951 23 H7 1.1808 8.0604 0.7802 H 1 UNCH 0.4500 38952 24 H8 2.7213 3.7655 9.9286 H 1 UNCH 0.1500 38953 25 H9 1.2357 6.0638 9.4963 H 1 UNCH 0.1500 38954 26 H10 3.5092 3.1008 7.5796 H 1 UNCH 0.2700 38955@<TRIPOS>BOND 38956 1 1 2 1 38957 2 1 6 2 38958 3 1 7 1 38959 4 2 3 2 38960 5 2 17 1 38961 6 3 4 1 38962 7 3 10 1 38963 8 4 5 2 38964 9 4 11 1 38965 10 5 6 1 38966 11 5 18 1 38967 12 6 19 1 38968 13 7 9 2 38969 14 7 12 1 38970 15 8 10 1 38971 16 8 20 1 38972 17 8 21 1 38973 18 8 22 1 38974 19 11 23 1 38975 20 12 15 am 38976 21 12 16 2 38977 22 13 14 2 38978 23 13 15 1 38979 24 13 24 1 38980 25 14 16 1 38981 26 14 25 1 38982 27 15 26 1 38983@<TRIPOS>SUBSTRUCTURE 38984 1 UNCH 1 38985@<TRIPOS>COMMENT 38986COMMENT 2-VANILLOYL-IMIDAZOLE (AT 173 DEG.K) 38987@<TRIPOS>MOLECULE 38988VECSAX 38989 26 26 1 0 0 38990SMALL 38991USER_CHARGES 38992@<TRIPOS>ATOM 38993 1 S1 0.2011 0.1191 9.8980 S.3 1 UNCH -0.2870 38994 2 S2 0.0777 -0.3014 13.0108 S.3 1 UNCH -0.3000 38995 3 S3 2.6379 -3.6751 11.8182 S.2 1 UNCH -0.3800 38996 4 S4 3.9125 -1.0565 12.6670 S.3 1 UNCH -0.3710 38997 5 S5 3.1346 0.1756 8.9630 S.3 1 UNCH -0.4470 38998 6 S6 1.4282 -2.2818 8.3295 S.3 1 UNCH -0.4470 38999 7 C1 0.7461 -0.5122 11.4168 C.2 1 UNCH 0.1400 39000 8 C2 1.7826 -1.2405 10.9741 C.2 1 UNCH -0.2090 39001 9 C3 1.6904 -0.8852 9.5102 C.3 1 UNCH 0.7890 39002 10 C4 -0.0440 1.5020 13.0261 C.3 1 UNCH 0.2300 39003 11 H1 -0.3488 1.8293 14.0239 H 1 UNCH 0.0000 39004 12 H2 -0.7939 1.8496 12.3103 H 1 UNCH 0.0000 39005 13 H3 0.9224 1.9592 12.7951 H 1 UNCH 0.0000 39006 14 C5 2.7430 -2.0111 11.7743 C.2 1 UNCH 0.5920 39007 15 C6 5.4389 -1.5951 11.8647 C.3 1 UNCH 0.2300 39008 16 H4 6.2648 -0.9675 12.2104 H 1 UNCH 0.0000 39009 17 H5 5.3634 -1.4988 10.7786 H 1 UNCH 0.0000 39010 18 H6 5.6680 -2.6326 12.1213 H 1 UNCH 0.0000 39011 19 C7 2.4720 0.8001 7.4020 C.3 1 UNCH 0.2300 39012 20 H7 3.1990 1.4932 6.9688 H 1 UNCH 0.0000 39013 21 H8 1.5384 1.3469 7.5511 H 1 UNCH 0.0000 39014 22 H9 2.3128 -0.0061 6.6826 H 1 UNCH 0.0000 39015 23 C8 -0.1022 -3.0048 8.9554 C.3 1 UNCH 0.2300 39016 24 H10 -0.2750 -3.9533 8.4386 H 1 UNCH 0.0000 39017 25 H11 -0.9555 -2.3551 8.7454 H 1 UNCH 0.0000 39018 26 H12 -0.0551 -3.2125 10.0258 H 1 UNCH 0.0000 39019@<TRIPOS>BOND 39020 1 1 7 1 39021 2 1 9 1 39022 3 2 7 1 39023 4 2 10 1 39024 5 3 14 2 39025 6 4 14 1 39026 7 4 15 1 39027 8 5 9 1 39028 9 5 19 1 39029 10 6 9 1 39030 11 6 23 1 39031 12 7 8 2 39032 13 8 9 1 39033 14 8 14 1 39034 15 10 11 1 39035 16 10 12 1 39036 17 10 13 1 39037 18 15 16 1 39038 19 15 17 1 39039 20 15 18 1 39040 21 19 20 1 39041 22 19 21 1 39042 23 19 22 1 39043 24 23 24 1 39044 25 23 25 1 39045 26 23 26 1 39046@<TRIPOS>SUBSTRUCTURE 39047 1 UNCH 1 39048@<TRIPOS>COMMENT 39049COMMENT 2,4,4-TRIS(METHYLTHIO)-3-(METHYLTHIO(THIO)CARBONYL)-2-THIET 39050@<TRIPOS>MOLECULE 39051VEDTED 39052 23 24 1 0 0 39053SMALL 39054USER_CHARGES 39055@<TRIPOS>ATOM 39056 1 S1 0.6994 1.2861 5.6234 S.1 1 UNCH 1.6260 39057 2 N1 0.8960 1.3582 4.0103 N.2 1 UNCH -0.6380 39058 3 C1 2.0789 1.4689 3.4884 C.2 1 UNCH 0.5850 39059 4 N2 4.5868 1.4699 3.9968 N.3 1 UNCH 0.0476 39060 5 C2 5.2953 1.6785 5.1493 C.2 1 UNCH 0.0365 39061 6 N3 4.5010 1.8839 6.1758 N.2 1 UNCH -0.5653 39062 7 N4 2.0703 1.9138 6.3918 N.3 1 UNCH -0.6387 39063 8 C3 3.2389 1.7909 5.6645 C.2 1 UNCH 0.3722 39064 9 C4 3.2548 1.5734 4.3070 C.2 1 UNCH -0.2366 39065 10 O1 0.6213 -0.1141 5.9949 O.2 1 UNCH -0.6500 39066 11 O2 -0.3989 2.1681 5.9691 O.2 1 UNCH -0.6500 39067 12 N5 2.1259 1.5107 2.1167 N.3 1 UNCH -0.8500 39068 13 C5 5.1681 1.1368 2.7208 C.3 1 UNCH 0.2556 39069 14 C6 2.0935 1.8564 7.8534 C.3 1 UNCH 0.3557 39070 15 H1 6.3776 1.6615 5.1881 H 1 UNCH 0.1500 39071 16 H2 2.7116 2.2473 1.7412 H 1 UNCH 0.4000 39072 17 H3 1.1850 1.5781 1.7342 H 1 UNCH 0.4000 39073 18 H4 6.2323 0.9214 2.8496 H 1 UNCH 0.0000 39074 19 H5 5.0445 1.9911 2.0511 H 1 UNCH 0.0000 39075 20 H6 4.6667 0.2511 2.3233 H 1 UNCH 0.0000 39076 21 H7 2.4165 0.8694 8.1985 H 1 UNCH 0.0000 39077 22 H8 1.1061 2.0736 8.2721 H 1 UNCH 0.0000 39078 23 H9 2.7800 2.6115 8.2505 H 1 UNCH 0.0000 39079@<TRIPOS>BOND 39080 1 1 2 1 39081 2 1 7 1 39082 3 1 10 2 39083 4 1 11 2 39084 5 2 3 2 39085 6 3 9 1 39086 7 3 12 am 39087 8 4 5 am 39088 9 4 9 1 39089 10 4 13 1 39090 11 5 6 2 39091 12 5 15 1 39092 13 6 8 1 39093 14 7 8 1 39094 15 7 14 1 39095 16 8 9 2 39096 17 12 16 1 39097 18 12 17 1 39098 19 13 18 1 39099 20 13 19 1 39100 21 13 20 1 39101 22 14 21 1 39102 23 14 22 1 39103 24 14 23 1 39104@<TRIPOS>SUBSTRUCTURE 39105 1 UNCH 1 39106@<TRIPOS>COMMENT 39107COMMENT 4-AMINO-1,5-DIMETHYLIMIDAZO(4,5-C)-1,2,6-THIADIAZINE 2,2-DI 39108@<TRIPOS>MOLECULE 39109VEHCOA 39110 23 23 1 0 0 39111SMALL 39112USER_CHARGES 39113@<TRIPOS>ATOM 39114 1 N1 -0.1704 1.0340 7.2321 N.3 1 UNCH 0.2996 39115 2 N2 -0.9432 1.3509 6.1852 N.2 1 UNCH -0.7068 39116 3 C1 -1.4559 2.5348 6.5151 C.2 1 UNCH 0.1388 39117 4 C2 -1.0111 2.9778 7.7760 C.2 1 UNCH 0.0790 39118 5 N3 -1.4003 4.2207 8.3888 N.2 1 UNCH 0.9610 39119 6 O1 -0.9359 4.4898 9.5018 O.3 1 UNCH -0.5200 39120 7 O2 -2.1808 4.9345 7.7457 O.2 1 UNCH -0.5200 39121 8 C3 -0.1544 1.9732 8.2492 C.2 1 UNCH -0.4256 39122 9 SI1 0.8769 1.7134 9.8183 SI 1 UNCH 0.5155 39123 10 C4 2.1056 3.0930 9.8839 C.3 1 UNCH -0.0805 39124 11 C5 1.7263 0.0695 9.6055 C.3 1 UNCH -0.0805 39125 12 C6 -0.3091 1.6704 11.2355 C.3 1 UNCH -0.0805 39126 13 H1 0.3294 0.1499 7.1946 H 1 UNCH 0.2700 39127 14 H2 -2.1317 3.0268 5.8256 H 1 UNCH 0.1500 39128 15 H3 1.6278 4.0670 10.0177 H 1 UNCH 0.0000 39129 16 H4 2.7009 3.1379 8.9664 H 1 UNCH 0.0000 39130 17 H5 2.7995 2.9539 10.7190 H 1 UNCH 0.0000 39131 18 H6 2.3478 -0.1569 10.4775 H 1 UNCH 0.0000 39132 19 H7 2.3763 0.0683 8.7250 H 1 UNCH 0.0000 39133 20 H8 1.0005 -0.7421 9.4951 H 1 UNCH 0.0000 39134 21 H9 0.2107 1.4288 12.1681 H 1 UNCH 0.0000 39135 22 H10 -1.0814 0.9097 11.0835 H 1 UNCH 0.0000 39136 23 H11 -0.8124 2.6295 11.3836 H 1 UNCH 0.0000 39137@<TRIPOS>BOND 39138 1 1 2 1 39139 2 1 8 1 39140 3 1 13 1 39141 4 2 3 2 39142 5 3 4 1 39143 6 3 14 1 39144 7 4 5 1 39145 8 4 8 2 39146 9 5 6 1 39147 10 5 7 2 39148 11 8 9 1 39149 12 9 10 1 39150 13 9 11 1 39151 14 9 12 1 39152 15 10 15 1 39153 16 10 16 1 39154 17 10 17 1 39155 18 11 18 1 39156 19 11 19 1 39157 20 11 20 1 39158 21 12 21 1 39159 22 12 22 1 39160 23 12 23 1 39161@<TRIPOS>SUBSTRUCTURE 39162 1 UNCH 1 39163@<TRIPOS>COMMENT 39164COMMENT 4-NITRO-5-(TRIMETHYLSILYL)PYRAZOLE 39165@<TRIPOS>MOLECULE 39166VEHZOX 39167 27 28 1 0 0 39168SMALL 39169USER_CHARGES 39170@<TRIPOS>ATOM 39171 1 CL1 2.8671 1.8425 10.1011 CL 1 UNCH -0.2900 39172 2 S1 1.6282 3.2140 5.6574 S.1 1 UNCH 1.5050 39173 3 O1 4.3790 2.8500 6.5027 O.3 1 UNCH -0.2267 39174 4 O2 6.5208 4.1546 2.6669 O.3 1 UNCH -0.5600 39175 5 O3 0.4169 2.5135 5.2822 O.2 1 UNCH -0.6500 39176 6 O4 1.6580 4.6633 5.6681 O.2 1 UNCH -0.6500 39177 7 N1 2.8347 2.6830 4.7408 N.2 1 UNCH -0.6380 39178 8 N2 5.1380 2.3470 4.4033 N.3 1 UNCH -0.7882 39179 9 C1 4.0388 2.6418 5.1935 C.2 1 UNCH 0.6500 39180 10 C2 2.1003 2.6563 7.2070 C.2 1 UNCH -0.1670 39181 11 C3 3.4049 2.5975 7.4912 C.2 1 UNCH -0.0615 39182 12 C4 4.0213 2.2520 8.8179 C.3 1 UNCH 0.4282 39183 13 C5 4.9685 2.2748 2.9359 C.3 1 UNCH 0.3691 39184 14 C6 5.2098 3.6644 2.3267 C.3 1 UNCH 0.2800 39185 15 C7 6.6895 4.2271 4.0936 C.3 1 UNCH 0.2800 39186 16 C8 6.4828 2.8501 4.7453 C.3 1 UNCH 0.3691 39187 17 H1 1.3070 2.4583 7.9106 H 1 UNCH 0.1500 39188 18 H2 4.6879 1.3917 8.7007 H 1 UNCH 0.0000 39189 19 H3 4.6180 3.0964 9.1770 H 1 UNCH 0.0000 39190 20 H4 3.9825 1.8903 2.6543 H 1 UNCH 0.0000 39191 21 H5 5.7103 1.5700 2.5407 H 1 UNCH 0.0000 39192 22 H6 5.1516 3.6088 1.2353 H 1 UNCH 0.0000 39193 23 H7 4.4611 4.3883 2.6691 H 1 UNCH 0.0000 39194 24 H8 5.9893 4.9681 4.4969 H 1 UNCH 0.0000 39195 25 H9 7.7061 4.5823 4.2880 H 1 UNCH 0.0000 39196 26 H10 7.2231 2.1450 4.3477 H 1 UNCH 0.0000 39197 27 H11 6.6468 2.9065 5.8259 H 1 UNCH 0.0000 39198@<TRIPOS>BOND 39199 1 1 12 1 39200 2 2 5 2 39201 3 2 6 2 39202 4 2 7 1 39203 5 2 10 1 39204 6 3 9 1 39205 7 3 11 1 39206 8 4 14 1 39207 9 4 15 1 39208 10 7 9 2 39209 11 8 9 am 39210 12 8 13 1 39211 13 8 16 1 39212 14 10 11 2 39213 15 10 17 1 39214 16 11 12 1 39215 17 12 18 1 39216 18 12 19 1 39217 19 13 14 1 39218 20 13 20 1 39219 21 13 21 1 39220 22 14 22 1 39221 23 14 23 1 39222 24 15 16 1 39223 25 15 24 1 39224 26 15 25 1 39225 27 16 26 1 39226 28 16 27 1 39227@<TRIPOS>SUBSTRUCTURE 39228 1 UNCH 1 39229@<TRIPOS>COMMENT 39230COMMENT 6-(CHLOROMETHYL)-2-(4-MORPHOLINYL)-1,4,3-OXATHIAZIN-4,4-DIO 39231@<TRIPOS>MOLECULE 39232VEJWOW 39233 24 24 1 0 0 39234SMALL 39235USER_CHARGES 39236@<TRIPOS>ATOM 39237 1 S1 0.4593 2.7451 8.1613 S.3 1 UNCH -0.0800 39238 2 C1 0.5389 2.3504 6.5227 C.2 1 UNCH 0.1640 39239 3 C2 1.7134 1.7434 6.1640 C.2 1 UNCH 0.1230 39240 4 C3 2.5822 1.6027 7.2955 C.2 1 UNCH 0.1230 39241 5 C4 2.0356 2.1104 8.4736 C.2 1 UNCH -0.1400 39242 6 C5 2.6493 2.1479 9.8790 C.3 1 UNCH 0.5920 39243 7 C6 3.0942 0.7605 10.3522 C.2 1 UNCH 0.6590 39244 8 O1 2.3048 -0.2341 9.8369 O.3 1 UNCH -0.4300 39245 9 C7 2.6598 -1.5513 10.2644 C.3 1 UNCH 0.2800 39246 10 O2 4.0033 0.5458 11.1485 O.2 1 UNCH -0.5700 39247 11 C8 1.7218 2.7846 10.9184 C.2 1 UNCH 0.6590 39248 12 O3 0.9517 1.8432 11.5477 O.3 1 UNCH -0.4300 39249 13 C9 0.0365 2.3743 12.5100 C.3 1 UNCH 0.2800 39250 14 O4 1.6103 3.9881 11.1331 O.2 1 UNCH -0.5700 39251 15 CL1 4.1309 3.2024 9.7916 CL 1 UNCH -0.2900 39252 16 CL2 -0.8068 2.7287 5.5184 CL 1 UNCH -0.1240 39253 17 CL3 2.1049 1.2119 4.5796 CL 1 UNCH -0.1230 39254 18 CL4 4.1347 0.8655 7.1748 CL 1 UNCH -0.1230 39255 19 H1 1.9850 -2.2585 9.7744 H 1 UNCH 0.0000 39256 20 H2 3.6858 -1.7878 9.9659 H 1 UNCH 0.0000 39257 21 H3 2.5363 -1.6468 11.3475 H 1 UNCH 0.0000 39258 22 H4 0.5765 2.9036 13.3011 H 1 UNCH 0.0000 39259 23 H5 -0.6882 3.0341 12.0232 H 1 UNCH 0.0000 39260 24 H6 -0.5040 1.5369 12.9596 H 1 UNCH 0.0000 39261@<TRIPOS>BOND 39262 1 1 2 1 39263 2 1 5 1 39264 3 2 3 2 39265 4 2 16 1 39266 5 3 4 1 39267 6 3 17 1 39268 7 4 5 2 39269 8 4 18 1 39270 9 5 6 1 39271 10 6 7 1 39272 11 6 11 1 39273 12 6 15 1 39274 13 7 8 1 39275 14 7 10 2 39276 15 8 9 1 39277 16 9 19 1 39278 17 9 20 1 39279 18 9 21 1 39280 19 11 12 1 39281 20 11 14 2 39282 21 12 13 1 39283 22 13 22 1 39284 23 13 23 1 39285 24 13 24 1 39286@<TRIPOS>SUBSTRUCTURE 39287 1 UNCH 1 39288@<TRIPOS>COMMENT 39289COMMENT DIMETHYL 2-CHLORO-2-(3,4,5-TRICHLOROTHIEN-2-YL)MALONATE 39290@<TRIPOS>MOLECULE 39291VEKMON 39292 25 25 1 0 0 39293SMALL 39294USER_CHARGES 39295@<TRIPOS>ATOM 39296 1 C1 5.0445 6.6458 8.4340 C.2 1 VEKM 0.2110 39297 2 C2 5.5398 5.7568 7.4813 C.2 1 VEKM -0.1500 39298 3 C3 6.4725 6.1551 6.5233 C.2 1 VEKM 0.1000 39299 4 C4 6.8539 7.4964 6.5867 C.2 1 VEKM -0.1500 39300 5 C5 6.3392 8.3631 7.5523 C.2 1 VEKM 0.2110 39301 6 C6 4.8792 8.8037 9.4920 C.2 1 VEKM 0.9020 39302 7 C7 5.3266 10.2326 9.5111 C.3 1 VEKM 0.0610 39303 8 C8 8.1083 5.6653 4.7244 C.3 1 VEKM 0.3691 39304 9 C9 6.6830 3.8519 5.6281 C.3 1 VEKM 0.3691 39305 10 N1 5.4411 7.9428 8.4725 N.2 1 VEKM -0.1150 39306 11 N2 6.9558 5.2912 5.5505 N.3 1 VEKM -0.8382 39307 12 O1 4.0763 8.3225 10.2781 O.2 1 VEKM -0.5700 39308 13 H1 4.3177 6.3109 9.1722 H 1 VEKM 0.1500 39309 14 H2 5.1651 4.7366 7.5133 H 1 VEKM 0.1500 39310 15 H3 7.5641 7.9096 5.8743 H 1 VEKM 0.1500 39311 16 H4 6.6636 9.3989 7.5641 H 1 VEKM 0.1500 39312 17 H5 4.8191 10.7529 10.3293 H 1 VEKM 0.0000 39313 18 H6 6.4030 10.2915 9.6895 H 1 VEKM 0.0000 39314 19 H7 5.0551 10.7284 8.5760 H 1 VEKM 0.0000 39315 20 H8 7.8944 6.5646 4.1370 H 1 VEKM 0.0000 39316 21 H9 8.9930 5.8361 5.3474 H 1 VEKM 0.0000 39317 22 H10 8.3594 4.8819 4.0008 H 1 VEKM 0.0000 39318 23 H11 7.1271 3.4214 6.5322 H 1 VEKM 0.0000 39319 24 H12 5.6055 3.6551 5.6188 H 1 VEKM 0.0000 39320 25 H13 7.0966 3.3156 4.7670 H 1 VEKM 0.0000 39321@<TRIPOS>BOND 39322 1 1 13 1 39323 2 1 10 1 39324 3 1 2 2 39325 4 2 14 1 39326 5 2 3 1 39327 6 3 11 1 39328 7 3 4 2 39329 8 4 15 1 39330 9 4 5 1 39331 10 5 16 1 39332 11 5 10 2 39333 12 6 12 2 39334 13 6 10 am 39335 14 6 7 1 39336 15 7 19 1 39337 16 7 18 1 39338 17 7 17 1 39339 18 8 22 1 39340 19 8 21 1 39341 20 8 20 1 39342 21 8 11 1 39343 22 9 25 1 39344 23 9 24 1 39345 24 9 23 1 39346 25 9 11 1 39347@<TRIPOS>SUBSTRUCTURE 39348 1 VEKM 1 39349@<TRIPOS>COMMENT 39350COMMENT 1-ACETYL-4-DIMETHYLAMINOPYRIDINIUM DIMESYLAMIDE (AT -90 DEG 39351@<TRIPOS>MOLECULE 39352VENYUI 39353 24 27 1 0 0 39354SMALL 39355USER_CHARGES 39356@<TRIPOS>ATOM 39357 1 C1 4.7129 3.2790 6.9845 C.3 1 UNCH -0.0600 39358 2 C2 5.2772 1.9647 6.4769 C.3 1 UNCH -0.0600 39359 3 C3 4.1488 1.9646 7.4920 C.3 1 UNCH -0.0600 39360 4 C4 5.5539 4.0798 7.9193 C.2 1 UNCH -0.0800 39361 5 C5 5.5538 5.4243 7.9193 C.2 1 UNCH -0.3000 39362 6 C6 6.6337 1.5643 6.9479 C.2 1 UNCH -0.0800 39363 7 C7 7.4994 0.8921 6.1691 C.2 1 UNCH -0.3000 39364 8 H1 4.0952 3.8482 6.2978 H 1 UNCH 0.1000 39365 9 H2 5.0258 1.6801 5.4606 H 1 UNCH 0.1000 39366 10 H3 3.1647 1.6800 7.1350 H 1 UNCH 0.1000 39367 11 H4 4.9341 5.9880 7.2305 H 1 UNCH 0.1500 39368 12 H5 7.2426 0.6103 5.1537 H 1 UNCH 0.1500 39369 13 H6 8.4820 0.6103 6.5315 H 1 UNCH 0.1500 39370 14 C6F 4.4743 1.5642 8.8906 C.2 1 UNCH -0.0800 39371 15 C1F 6.3949 3.2791 8.8541 C.3 1 UNCH -0.0600 39372 16 H4F 6.1736 5.9880 8.6082 H 1 UNCH 0.1500 39373 17 C3F 6.9592 1.9647 8.3465 C.3 1 UNCH -0.0600 39374 18 C2F 5.8308 1.9646 9.3616 C.3 1 UNCH -0.0600 39375 19 C7F 3.6087 0.8919 9.6693 C.2 1 UNCH -0.3000 39376 20 H1F 7.0127 3.8482 9.5407 H 1 UNCH 0.1000 39377 21 H3F 7.9433 1.6801 8.7035 H 1 UNCH 0.1000 39378 22 H2F 6.0821 1.6800 10.3779 H 1 UNCH 0.1000 39379 23 H5F 3.8655 0.6100 10.6847 H 1 UNCH 0.1500 39380 24 H6F 2.6261 0.6100 9.3070 H 1 UNCH 0.1500 39381@<TRIPOS>BOND 39382 1 1 2 1 39383 2 1 3 1 39384 3 1 4 1 39385 4 1 8 1 39386 5 2 3 1 39387 6 2 6 1 39388 7 2 9 1 39389 8 3 10 1 39390 9 3 14 1 39391 10 4 5 2 39392 11 4 15 1 39393 12 5 11 1 39394 13 5 16 1 39395 14 6 7 2 39396 15 6 17 1 39397 16 7 12 1 39398 17 7 13 1 39399 18 14 18 1 39400 19 14 19 2 39401 20 15 17 1 39402 21 15 18 1 39403 22 15 20 1 39404 23 17 18 1 39405 24 17 21 1 39406 25 18 22 1 39407 26 19 23 1 39408 27 19 24 1 39409@<TRIPOS>SUBSTRUCTURE 39410 1 UNCH 1 39411@<TRIPOS>COMMENT 39412COMMENT 3,7,9-TRIMETHYLENE-TETRACYCLO(3.3.1.0-2,8-.0-4,6-)NONANE TR 39413@<TRIPOS>MOLECULE 39414VETWAS 39415 24 25 1 0 0 39416SMALL 39417USER_CHARGES 39418@<TRIPOS>ATOM 39419 1 C1 2.6598 3.6820 0.0948 C.2 1 UNCH 0.1865 39420 2 C2 3.7471 2.4466 1.5573 C.2 1 UNCH -0.0716 39421 3 C3 2.6505 1.7793 1.0899 C.2 1 UNCH 0.3062 39422 4 N1 3.7683 3.6483 0.9061 N.3 1 UNCH 0.0332 39423 5 N2 1.9610 2.5656 0.1736 N.2 1 UNCH -0.5653 39424 6 N3 4.7128 2.1183 2.5273 N.2 1 UNCH 0.9600 39425 7 N4 2.2150 0.4452 1.3852 N.2 1 UNCH 0.9610 39426 8 O1 4.4063 1.2584 3.3534 O.3 1 UNCH -0.5200 39427 9 O2 5.7611 2.7705 2.4878 O.2 1 UNCH -0.5200 39428 10 O3 1.0093 0.2889 1.6103 O.3 1 UNCH -0.5200 39429 11 O4 3.0811 -0.4370 1.3543 O.2 1 UNCH -0.5200 39430 12 H1 4.4549 4.3890 1.0068 H 1 UNCH 0.2700 39431 13 C1B 2.3318 4.7960 -0.7236 C.2 1 UNCH 0.1865 39432 14 N1B 1.2233 4.8297 -1.5349 N.3 1 UNCH 0.0332 39433 15 N2B 3.0306 5.9124 -0.8024 N.2 1 UNCH -0.5653 39434 16 C2B 1.2444 6.0314 -2.1861 C.2 1 UNCH -0.0716 39435 17 H1B 0.5367 4.0890 -1.6356 H 1 UNCH 0.2700 39436 18 C3B 2.3411 6.6987 -1.7187 C.2 1 UNCH 0.3062 39437 19 N3B 0.2788 6.3597 -3.1561 N.2 1 UNCH 0.9600 39438 20 N4B 2.7765 8.0328 -2.0140 N.2 1 UNCH 0.9610 39439 21 O1B 0.5853 7.2196 -3.9822 O.3 1 UNCH -0.5200 39440 22 O2B -0.7695 5.7076 -3.1166 O.2 1 UNCH -0.5200 39441 23 O3B 3.9823 8.1891 -2.2391 O.3 1 UNCH -0.5200 39442 24 O4B 1.9104 8.9150 -1.9831 O.2 1 UNCH -0.5200 39443@<TRIPOS>BOND 39444 1 1 4 am 39445 2 1 5 2 39446 3 1 13 1 39447 4 2 3 2 39448 5 2 4 1 39449 6 2 6 1 39450 7 3 5 1 39451 8 3 7 1 39452 9 4 12 1 39453 10 6 8 1 39454 11 6 9 2 39455 12 7 10 1 39456 13 7 11 2 39457 14 13 14 am 39458 15 13 15 2 39459 16 14 16 1 39460 17 14 17 1 39461 18 15 18 1 39462 19 16 18 2 39463 20 16 19 1 39464 21 18 20 1 39465 22 19 21 1 39466 23 19 22 2 39467 24 20 23 1 39468 25 20 24 2 39469@<TRIPOS>SUBSTRUCTURE 39470 1 UNCH 1 39471@<TRIPOS>COMMENT 39472COMMENT 4,4',5,5'-TETRANITRO-2,2'-BI-IMIDAZOLE DIHYDRATE 39473@<TRIPOS>MOLECULE 39474VEVDIJ 39475 29 31 1 0 0 39476SMALL 39477USER_CHARGES 39478@<TRIPOS>ATOM 39479 1 CL1 -0.2197 2.9275 7.0232 CL 1 VEVD -0.2273 39480 2 CL2 1.7192 1.5484 5.3414 CL 1 VEVD -0.2273 39481 3 O1 -1.5632 -1.7791 8.9984 O.2 1 VEVD -0.7000 39482 4 C1 0.6596 0.2947 7.6709 C.3 1 VEVD -0.1900 39483 5 C2 0.0081 0.4409 9.0373 C.3 1 VEVD 0.0950 39484 6 P1 -1.6397 -0.2830 8.8037 P 1 VEVD 0.8390 39485 7 C3 -1.7852 0.0895 7.0357 C.3 1 VEVD 0.0950 39486 8 C4 -0.3623 0.1392 6.5576 C.3 1 VEVD -0.1950 39487 9 C5 0.5012 1.3776 6.6095 C.3 1 VEVD 0.4546 39488 10 C6 1.8570 -0.6201 7.6615 C.3 1 VEVD 0.0950 39489 11 C7 -2.8573 0.5711 9.7476 C.2 1 VEVD -0.1390 39490 12 C8 -3.6773 -0.1525 10.6249 C.2 1 VEVD -0.1500 39491 13 C9 -4.6522 0.4901 11.3889 C.2 1 VEVD -0.1500 39492 14 C10 -4.8197 1.8683 11.2848 C.2 1 VEVD -0.1500 39493 15 C11 -4.0131 2.6016 10.4178 C.2 1 VEVD -0.1500 39494 16 C12 -3.0379 1.9566 9.6539 C.2 1 VEVD -0.1500 39495 17 H1 -0.0487 1.4843 9.3558 H 1 VEVD 0.0000 39496 18 H2 0.5419 -0.1110 9.8176 H 1 VEVD 0.0000 39497 19 H3 -2.3433 -0.7082 6.5361 H 1 VEVD 0.0000 39498 20 H4 -2.3102 1.0307 6.8567 H 1 VEVD 0.0000 39499 21 H5 -0.1725 -0.5898 5.7784 H 1 VEVD 0.1000 39500 22 H6 1.6359 -1.5448 8.2059 H 1 VEVD 0.0000 39501 23 H7 2.1618 -0.9119 6.6517 H 1 VEVD 0.0000 39502 24 H8 2.7063 -0.1309 8.1491 H 1 VEVD 0.0000 39503 25 H9 -3.5533 -1.2317 10.7128 H 1 VEVD 0.1500 39504 26 H10 -5.2794 -0.0864 12.0642 H 1 VEVD 0.1500 39505 27 H11 -5.5787 2.3704 11.8792 H 1 VEVD 0.1500 39506 28 H12 -4.1440 3.6780 10.3364 H 1 VEVD 0.1500 39507 29 H13 -2.4229 2.5526 8.9858 H 1 VEVD 0.1500 39508@<TRIPOS>BOND 39509 1 1 9 1 39510 2 2 9 1 39511 3 3 6 2 39512 4 4 5 1 39513 5 4 8 1 39514 6 4 9 1 39515 7 4 10 1 39516 8 5 6 1 39517 9 5 17 1 39518 10 5 18 1 39519 11 6 7 1 39520 12 6 11 1 39521 13 7 8 1 39522 14 7 19 1 39523 15 7 20 1 39524 16 8 9 1 39525 17 8 21 1 39526 18 10 22 1 39527 19 10 23 1 39528 20 10 24 1 39529 21 11 12 2 39530 22 11 16 1 39531 23 12 13 1 39532 24 12 25 1 39533 25 13 14 2 39534 26 13 26 1 39535 27 14 15 1 39536 28 14 27 1 39537 29 15 16 2 39538 30 15 28 1 39539 31 16 29 1 39540@<TRIPOS>SUBSTRUCTURE 39541 1 VEVD 1 39542@<TRIPOS>COMMENT 39543COMMENT 6,6-DICHLORO-5-METHYL-3-PHENYL-3-PHOSPHALAMBDA-5--BICYCLO(3 39544@<TRIPOS>MOLECULE 39545VEWZOM 39546 31 33 1 0 0 39547SMALL 39548USER_CHARGES 39549@<TRIPOS>ATOM 39550 1 C1 7.8913 3.8932 10.8662 C.2 1 VEWZ 0.0365 39551 2 N1 7.2108 3.5204 11.9331 N.2 1 VEWZ -0.3381 39552 3 N2 5.8661 3.6528 11.6577 N.2 1 VEWZ -0.3381 39553 4 C2 5.7839 4.1021 10.4303 C.2 1 VEWZ 0.1115 39554 5 C3 4.5971 4.4042 9.6792 C.2 1 VEWZ 0.7838 39555 6 N3 3.4471 4.2037 10.3021 N.3 1 VEWZ -0.7939 39556 7 C4 2.0941 4.4208 9.7721 C.3 1 VEWZ 0.4895 39557 8 C5 1.7121 5.8745 10.0044 C.3 1 VEWZ 0.0000 39558 9 C6 1.1428 3.4706 10.4851 C.3 1 VEWZ 0.0000 39559 10 N4 4.7475 4.8562 8.4359 N.2 1 VEWZ -0.6534 39560 11 C7 5.9942 5.0299 7.8803 C.2 1 VEWZ 0.3490 39561 12 C8 6.1019 5.5073 6.5709 C.2 1 VEWZ -0.1500 39562 13 C9 7.3618 5.6903 5.9888 C.2 1 VEWZ -0.1500 39563 14 C10 8.5153 5.3972 6.7130 C.2 1 VEWZ 0.1900 39564 15 F1 9.7116 5.5772 6.1434 F 1 VEWZ -0.1900 39565 16 C11 8.4473 4.9212 8.0167 C.2 1 VEWZ -0.1500 39566 17 C12 7.1864 4.7428 8.5860 C.2 1 VEWZ -0.0230 39567 18 N5 7.0203 4.2702 9.8897 N.3 1 VEWZ 0.3262 39568 19 H1 8.9692 3.9003 10.7766 H 1 VEWZ 0.1500 39569 20 H2 3.5487 3.8617 11.2621 H 1 VEWZ 0.4500 39570 21 H3 2.0882 4.1949 8.7004 H 1 VEWZ 0.0000 39571 22 H4 1.7448 6.1273 11.0699 H 1 VEWZ 0.0000 39572 23 H5 0.7026 6.0781 9.6334 H 1 VEWZ 0.0000 39573 24 H6 2.4062 6.5454 9.4874 H 1 VEWZ 0.0000 39574 25 H7 0.1207 3.5864 10.1109 H 1 VEWZ 0.0000 39575 26 H8 1.1353 3.6510 11.5656 H 1 VEWZ 0.0000 39576 27 H9 1.4490 2.4309 10.3279 H 1 VEWZ 0.0000 39577 28 H10 3.9267 5.0801 7.8902 H 1 VEWZ 0.4500 39578 29 H11 5.2188 5.7442 5.9823 H 1 VEWZ 0.1500 39579 30 H12 7.4557 6.0614 4.9701 H 1 VEWZ 0.1500 39580 31 H13 9.3755 4.7078 8.5386 H 1 VEWZ 0.1500 39581@<TRIPOS>BOND 39582 1 1 19 1 39583 2 1 18 am 39584 3 1 2 2 39585 4 2 3 1 39586 5 3 4 2 39587 6 4 18 am 39588 7 4 5 1 39589 8 5 10 2 39590 9 5 6 am 39591 10 6 20 1 39592 11 6 7 1 39593 12 7 21 1 39594 13 7 9 1 39595 14 7 8 1 39596 15 8 24 1 39597 16 8 23 1 39598 17 8 22 1 39599 18 9 27 1 39600 19 9 26 1 39601 20 9 25 1 39602 21 10 28 1 39603 22 10 11 1 39604 23 11 17 1 39605 24 11 12 2 39606 25 12 29 1 39607 26 12 13 1 39608 27 13 30 1 39609 28 13 14 2 39610 29 14 16 1 39611 30 14 15 1 39612 31 16 31 1 39613 32 16 17 2 39614 33 17 18 1 39615@<TRIPOS>SUBSTRUCTURE 39616 1 VEWZ 1 39617@<TRIPOS>COMMENT 39618COMMENT 8-FLUORO-4-ISOPROPYLAMINO(1,2,4)TRIAZOLO(4,3-A)QUINOXALINE 39619@<TRIPOS>MOLECULE 39620VEXKOY 39621 21 23 1 0 0 39622SMALL 39623USER_CHARGES 39624@<TRIPOS>ATOM 39625 1 N1 11.9739 2.4492 -1.2540 N.2 1 VEXK -0.5660 39626 2 C1 10.9216 2.6872 -0.4271 C.2 1 VEXK 0.2560 39627 3 C2 11.0596 2.8569 0.9453 C.2 1 VEXK 0.1400 39628 4 C3 12.2889 2.7971 1.5867 C.2 1 VEXK -0.1500 39629 5 C4 13.3786 2.5531 0.7489 C.2 1 VEXK -0.1500 39630 6 C5 13.1757 2.3910 -0.6251 C.2 1 VEXK 0.3830 39631 7 C6 14.3013 2.1397 -1.4854 C.1 1 VEXK 0.4841 39632 8 N2 15.2372 1.9384 -2.1445 N.1 1 VEXK -0.5571 39633 9 O1 9.8503 3.0801 1.5248 O.3 1 VEXK -0.2800 39634 10 C7 9.5366 2.8146 -0.7077 C.2 1 VEXK 0.0000 39635 11 C8 8.7305 2.7547 -1.8595 C.2 1 VEXK -0.1500 39636 12 C9 7.3473 2.9383 -1.7242 C.2 1 VEXK -0.1500 39637 13 C10 6.7720 3.1769 -0.4730 C.2 1 VEXK -0.1500 39638 14 C11 7.5550 3.2404 0.6848 C.2 1 VEXK -0.1500 39639 15 C12 8.9262 3.0543 0.5210 C.2 1 VEXK 0.1400 39640 16 H1 12.3856 2.9307 2.6566 H 1 VEXK 0.1500 39641 17 H2 14.3790 2.4908 1.1706 H 1 VEXK 0.1500 39642 18 H3 9.1739 2.5695 -2.8340 H 1 VEXK 0.1500 39643 19 H4 6.7138 2.8941 -2.6081 H 1 VEXK 0.1500 39644 20 H5 5.6952 3.3159 -0.3966 H 1 VEXK 0.1500 39645 21 H6 7.1227 3.4245 1.6610 H 1 VEXK 0.1500 39646@<TRIPOS>BOND 39647 1 1 6 1 39648 2 1 2 2 39649 3 2 10 1 39650 4 2 3 1 39651 5 3 9 1 39652 6 3 4 2 39653 7 4 16 1 39654 8 4 5 1 39655 9 5 17 1 39656 10 5 6 2 39657 11 6 7 1 39658 12 7 8 3 39659 13 9 15 1 39660 14 10 15 1 39661 15 10 11 2 39662 16 11 18 1 39663 17 11 12 1 39664 18 12 19 1 39665 19 12 13 2 39666 20 13 20 1 39667 21 13 14 1 39668 22 14 21 1 39669 23 14 15 2 39670@<TRIPOS>SUBSTRUCTURE 39671 1 VEXK 1 39672@<TRIPOS>COMMENT 39673COMMENT 3-CYANO-4-AZADIBENZOFURAN 39674@<TRIPOS>MOLECULE 39675VEXMOA 39676 25 26 1 0 0 39677SMALL 39678USER_CHARGES 39679@<TRIPOS>ATOM 39680 1 N1 7.6664 3.1350 4.2429 N.2 1 UNCH -0.5130 39681 2 C1 8.0451 2.2151 5.0884 C.2 1 UNCH 0.2776 39682 3 C2 7.0078 1.5247 5.9296 C.2 1 UNCH 0.3962 39683 4 C3 7.1884 0.2202 6.3835 C.2 1 UNCH -0.1500 39684 5 C4 6.1856 -0.3594 7.1579 C.2 1 UNCH -0.1500 39685 6 C5 5.0406 0.3723 7.4505 C.2 1 UNCH -0.1500 39686 7 C6 4.9412 1.6611 6.9540 C.2 1 UNCH 0.1600 39687 8 N2 5.8948 2.2520 6.2048 N.2 1 UNCH -0.6200 39688 9 C7 9.4619 1.7995 5.2753 C.2 1 UNCH 0.0862 39689 10 C8 10.0866 2.0056 6.5097 C.2 1 UNCH -0.1500 39690 11 C9 11.4029 1.5815 6.6931 C.2 1 UNCH -0.1500 39691 12 C10 12.0879 0.9573 5.6484 C.2 1 UNCH -0.1500 39692 13 C11 11.4628 0.7589 4.4156 C.2 1 UNCH -0.1500 39693 14 C12 10.1471 1.1803 4.2254 C.2 1 UNCH -0.1500 39694 15 O1 8.7401 3.7190 3.5612 O.3 1 UNCH -0.3370 39695 16 H1 8.0758 -0.3522 6.1381 H 1 UNCH 0.1500 39696 17 H2 6.2953 -1.3763 7.5244 H 1 UNCH 0.1500 39697 18 H3 4.2411 -0.0525 8.0476 H 1 UNCH 0.1500 39698 19 H4 4.0647 2.2722 7.1506 H 1 UNCH 0.1500 39699 20 H5 9.5599 2.5039 7.3196 H 1 UNCH 0.1500 39700 21 H6 11.8985 1.7444 7.6469 H 1 UNCH 0.1500 39701 22 H7 13.1161 0.6336 5.7921 H 1 UNCH 0.1500 39702 23 H8 12.0036 0.2835 3.6013 H 1 UNCH 0.1500 39703 24 H9 9.6599 1.0376 3.2642 H 1 UNCH 0.1500 39704 25 H10 8.2955 4.4161 3.0449 H 1 UNCH 0.4000 39705@<TRIPOS>BOND 39706 1 1 2 2 39707 2 1 15 1 39708 3 2 3 1 39709 4 2 9 1 39710 5 3 4 2 39711 6 3 8 1 39712 7 4 5 1 39713 8 4 16 1 39714 9 5 6 2 39715 10 5 17 1 39716 11 6 7 1 39717 12 6 18 1 39718 13 7 8 2 39719 14 7 19 1 39720 15 9 10 2 39721 16 9 14 1 39722 17 10 11 1 39723 18 10 20 1 39724 19 11 12 2 39725 20 11 21 1 39726 21 12 13 1 39727 22 12 22 1 39728 23 13 14 2 39729 24 13 23 1 39730 25 14 24 1 39731 26 15 25 1 39732@<TRIPOS>SUBSTRUCTURE 39733 1 UNCH 1 39734@<TRIPOS>COMMENT 39735COMMENT (E)-PHENYL 2-PYRIDYL KETONE OXIME 39736@<TRIPOS>MOLECULE 39737VEYBIK 39738 24 24 1 0 0 39739SMALL 39740USER_CHARGES 39741@<TRIPOS>ATOM 39742 1 SI1 10.1554 4.0578 2.7697 SI 1 UNCH 0.7558 39743 2 SI2 12.5008 4.6607 4.6252 SI 1 UNCH 0.7558 39744 3 O1 10.8904 4.6990 4.1406 O.3 1 UNCH -0.5948 39745 4 O2 8.7178 3.3772 3.2562 O.3 1 UNCH -0.6974 39746 5 O3 13.1557 6.1377 4.2235 O.3 1 UNCH -0.6974 39747 6 C1 11.3537 2.7330 2.0737 C.3 1 UNCH -0.0805 39748 7 C2 12.8443 3.1091 2.1809 C.3 1 UNCH 0.0000 39749 8 C3 13.3423 3.2520 3.6321 C.3 1 UNCH -0.0805 39750 9 C4 9.8859 5.3792 1.4802 C.3 1 UNCH -0.0805 39751 10 C5 12.6602 4.3189 6.4489 C.3 1 UNCH -0.0805 39752 11 H1 8.2151 3.8953 3.9045 H 1 UNCH 0.4000 39753 12 H2 12.6525 6.9107 4.5249 H 1 UNCH 0.4000 39754 13 H3 11.1742 1.7964 2.6144 H 1 UNCH 0.0000 39755 14 H4 11.0939 2.5580 1.0238 H 1 UNCH 0.0000 39756 15 H9 13.0392 4.0353 1.6245 H 1 UNCH 0.0000 39757 16 H10 13.4319 2.3209 1.6939 H 1 UNCH 0.0000 39758 17 H11 13.1732 2.3111 4.1687 H 1 UNCH 0.0000 39759 18 H12 14.4221 3.4378 3.6323 H 1 UNCH 0.0000 39760 19 H13 9.2358 6.1705 1.8653 H 1 UNCH 0.0000 39761 20 H14 9.4167 4.9597 0.5854 H 1 UNCH 0.0000 39762 21 H15 10.8354 5.8349 1.1838 H 1 UNCH 0.0000 39763 22 H16 12.2051 3.3581 6.7073 H 1 UNCH 0.0000 39764 23 H17 12.1633 5.0971 7.0360 H 1 UNCH 0.0000 39765 24 H18 13.7116 4.2875 6.7497 H 1 UNCH 0.0000 39766@<TRIPOS>BOND 39767 1 1 3 1 39768 2 1 4 1 39769 3 1 6 1 39770 4 1 9 1 39771 5 2 3 1 39772 6 2 5 1 39773 7 2 8 1 39774 8 2 10 1 39775 9 4 11 1 39776 10 5 12 1 39777 11 6 7 1 39778 12 6 13 1 39779 13 6 14 1 39780 14 7 8 1 39781 15 7 15 1 39782 16 7 16 1 39783 17 8 17 1 39784 18 8 18 1 39785 19 9 19 1 39786 20 9 20 1 39787 21 9 21 1 39788 22 10 22 1 39789 23 10 23 1 39790 24 10 24 1 39791@<TRIPOS>SUBSTRUCTURE 39792 1 UNCH 1 39793@<TRIPOS>COMMENT 39794COMMENT 2,6-DIHYDROXY-2,6-DIMETHYL-2,6-DISILA-1-OXACYCLOHEXANE 39795@<TRIPOS>MOLECULE 39796VEYWAX 39797 10 9 1 0 0 39798SMALL 39799USER_CHARGES 39800@<TRIPOS>ATOM 39801 1 CL1 3.6818 1.1947 3.8865 CL 1 VEYW -0.2090 39802 2 O1 1.4242 -1.6791 2.6722 O.3 1 VEYW -0.3370 39803 3 O2 2.6002 -1.7720 7.0134 O.3 1 VEYW -0.3370 39804 4 N1 2.1227 -0.4642 2.6279 N.2 1 VEYW -0.5130 39805 5 N2 2.5329 -0.7032 6.1109 N.2 1 VEYW -0.5130 39806 6 C1 2.7503 -0.2309 3.7401 C.2 1 VEYW 0.6590 39807 7 C2 2.7552 -1.1513 4.9174 C.2 1 VEYW 0.3900 39808 8 H1 0.9718 -1.6948 1.8057 H 1 VEYW 0.4000 39809 9 H2 2.4133 -1.3396 7.8688 H 1 VEYW 0.4000 39810 10 H3 2.9576 -2.2102 4.6874 H 1 VEYW 0.0600 39811@<TRIPOS>BOND 39812 1 1 6 1 39813 2 2 8 1 39814 3 2 4 1 39815 4 3 9 1 39816 5 3 5 1 39817 6 4 6 2 39818 7 5 7 2 39819 8 6 7 1 39820 9 7 10 1 39821@<TRIPOS>SUBSTRUCTURE 39822 1 VEYW 1 39823@<TRIPOS>COMMENT 39824COMMENT AMPHI-CHLOROGLYOXIME MONOHYDRATE 39825@<TRIPOS>MOLECULE 39826VEZBUX 39827 20 21 1 0 0 39828SMALL 39829USER_CHARGES 39830@<TRIPOS>ATOM 39831 1 CL1 0.8143 1.1643 7.9447 CL 1 UNCH -0.2900 39832 2 P1 -1.9695 1.6848 7.0697 P 1 UNCH 0.8390 39833 3 O1 -2.0072 2.8503 9.4121 O.3 1 UNCH -0.3625 39834 4 O2 -2.8863 1.8150 5.8794 O.2 1 UNCH -0.7000 39835 5 C1 -1.8585 3.2109 8.0112 C.3 1 UNCH 0.2800 39836 6 C2 -0.3047 1.2821 6.5803 C.3 1 UNCH 0.2900 39837 7 C3 -2.5211 0.7525 8.4112 C.2 1 UNCH -0.1390 39838 8 C4 -2.4599 1.5577 9.5462 C.2 1 UNCH 0.0825 39839 9 C5 -2.8227 1.0592 10.7851 C.2 1 UNCH -0.1500 39840 10 C6 -3.2691 -0.2618 10.8715 C.2 1 UNCH -0.1500 39841 11 C7 -3.3446 -1.0642 9.7237 C.2 1 UNCH -0.1500 39842 12 C8 -2.9683 -0.5562 8.4796 C.2 1 UNCH -0.1500 39843 13 H1 -0.9072 3.7328 7.8803 H 1 UNCH 0.0000 39844 14 H2 -2.6778 3.8907 7.7578 H 1 UNCH 0.0000 39845 15 H3 -0.2912 0.3203 6.0602 H 1 UNCH 0.0000 39846 16 H4 0.0831 2.0424 5.8967 H 1 UNCH 0.0000 39847 17 H5 -2.7644 1.6837 11.6708 H 1 UNCH 0.1500 39848 18 H6 -3.5631 -0.6700 11.8356 H 1 UNCH 0.1500 39849 19 H7 -3.7006 -2.0888 9.8058 H 1 UNCH 0.1500 39850 20 H8 -3.0309 -1.1712 7.5870 H 1 UNCH 0.1500 39851@<TRIPOS>BOND 39852 1 1 6 1 39853 2 2 4 2 39854 3 2 5 1 39855 4 2 6 1 39856 5 2 7 1 39857 6 3 5 1 39858 7 3 8 1 39859 8 5 13 1 39860 9 5 14 1 39861 10 6 15 1 39862 11 6 16 1 39863 12 7 8 2 39864 13 7 12 1 39865 14 8 9 1 39866 15 9 10 2 39867 16 9 17 1 39868 17 10 11 1 39869 18 10 18 1 39870 19 11 12 2 39871 20 11 19 1 39872 21 12 20 1 39873@<TRIPOS>SUBSTRUCTURE 39874 1 UNCH 1 39875@<TRIPOS>COMMENT 39876COMMENT 3-OXO-3-CHLOROMETHYL-2,3-DIHYDRO-1,3-BENZOXAPHOSPHOLE 39877@<TRIPOS>MOLECULE 39878VICGAP 39879 31 32 1 0 0 39880SMALL 39881USER_CHARGES 39882@<TRIPOS>ATOM 39883 1 N1 4.3725 3.7900 5.8399 N.3 1 UNCH -0.4391 39884 2 C1 6.6381 3.6570 5.6891 C.2 1 UNCH 0.8410 39885 3 C2 4.9473 2.9094 6.7231 C.2 1 UNCH 0.5500 39886 4 O1 7.7718 3.7264 5.2363 O.2 1 UNCH -0.5700 39887 5 C3 3.3471 4.7343 6.3164 C.3 1 UNCH 0.6491 39888 6 C4 2.9096 6.7874 7.3932 C.3 1 UNCH 0.2800 39889 7 C5 3.8028 7.9249 5.2851 C.3 1 UNCH 0.2800 39890 8 O2 1.6202 6.4979 7.9641 O.3 1 UNCH -0.6800 39891 9 O3 5.1192 7.6234 5.7368 O.3 1 UNCH -0.6800 39892 10 H1 5.3535 3.7083 3.2457 H 1 UNCH 0.0000 39893 11 H2 3.3357 1.8434 7.1705 H 1 UNCH 0.4000 39894 12 H3 2.4528 4.1518 6.5722 H 1 UNCH 0.0000 39895 13 H4 3.2967 7.6682 7.9134 H 1 UNCH 0.0000 39896 14 H5 3.7979 7.8531 4.1926 H 1 UNCH 0.0000 39897 15 H6 3.9990 4.0639 8.7703 H 1 UNCH 0.4000 39898 16 H7 5.7330 8.1930 5.2393 H 1 UNCH 0.4000 39899 17 N2 5.5268 4.3599 5.2125 N.3 1 UNCH -0.3401 39900 18 N3 6.2397 2.8095 6.7022 N.2 1 UNCH -0.6610 39901 19 C6 5.4584 4.6463 3.8002 C.3 1 UNCH 0.3001 39902 20 N4 4.1600 2.2492 7.6051 N.3 1 UNCH -0.8500 39903 21 C7 3.7924 5.5620 7.5336 C.3 1 UNCH 0.2800 39904 22 C8 2.7724 6.9614 5.8838 C.3 1 UNCH 0.2800 39905 23 O4 3.5445 4.9313 8.8003 O.3 1 UNCH -0.6800 39906 24 O5 2.9474 5.6539 5.2841 O.3 1 UNCH -0.5600 39907 25 H8 4.6229 5.3088 3.5734 H 1 UNCH 0.0000 39908 26 H9 6.3875 5.1310 3.4847 H 1 UNCH 0.0000 39909 27 H10 4.6947 1.5179 8.0719 H 1 UNCH 0.4000 39910 28 H11 4.8517 5.8320 7.4834 H 1 UNCH 0.0000 39911 29 H12 1.7680 7.3009 5.6074 H 1 UNCH 0.0000 39912 30 H13 3.5746 8.9539 5.5795 H 1 UNCH 0.0000 39913 31 H14 1.8216 6.0324 8.8040 H 1 UNCH 0.4000 39914@<TRIPOS>BOND 39915 1 1 3 am 39916 2 1 5 1 39917 3 1 17 1 39918 4 2 4 2 39919 5 2 17 am 39920 6 2 18 am 39921 7 3 18 2 39922 8 3 20 am 39923 9 5 12 1 39924 10 5 21 1 39925 11 5 24 1 39926 12 6 8 1 39927 13 6 13 1 39928 14 6 21 1 39929 15 6 22 1 39930 16 7 9 1 39931 17 7 14 1 39932 18 7 22 1 39933 19 7 30 1 39934 20 8 31 1 39935 21 9 16 1 39936 22 10 19 1 39937 23 11 20 1 39938 24 15 23 1 39939 25 17 19 1 39940 26 19 25 1 39941 27 19 26 1 39942 28 20 27 1 39943 29 21 23 1 39944 30 21 28 1 39945 31 22 24 1 39946 32 22 29 1 39947@<TRIPOS>SUBSTRUCTURE 39948 1 UNCH 1 39949@<TRIPOS>COMMENT 39950COMMENT 5-AMINO-2-METHYL-1-(BETA-D-RIBOFURANOSYL)-1,2,4-TRIAZOLIN-3 39951@<TRIPOS>MOLECULE 39952VICGET 39953 35 37 1 0 0 39954SMALL 39955USER_CHARGES 39956@<TRIPOS>ATOM 39957 1 N1 3.0787 8.7638 6.3636 N.2 1 VICG -0.6200 39958 2 C1 2.1193 8.7039 5.4304 C.2 1 VICG 0.7200 39959 3 N2 2.1202 7.9459 4.3233 N.2 1 VICG -0.5670 39960 4 C2 3.2438 7.2218 4.1967 C.2 1 VICG 0.1054 39961 5 C3 4.3157 7.1792 5.0709 C.2 1 VICG 0.2272 39962 6 C4 4.1865 7.9871 6.1899 C.2 1 VICG 0.3740 39963 7 N3 5.2878 6.3237 4.6061 N.2 1 VICG -0.5653 39964 8 C5 4.8088 5.8466 3.4743 C.2 1 VICG 0.0365 39965 9 N4 3.5757 6.3636 3.1823 N.3 1 VICG 0.0476 39966 10 N5 1.0002 9.4795 5.6516 N.3 1 VICG -0.9000 39967 11 S1 5.4380 8.0692 7.4644 S.2 1 VICG 0.4980 39968 12 O1 4.9950 7.1112 8.5300 O.2 1 VICG -0.5000 39969 13 N6 5.1004 9.6432 7.9276 N.3 1 VICG -0.7820 39970 14 C6 2.7401 6.0909 2.0255 C.3 1 VICG 0.5356 39971 15 C7 1.6288 5.0861 2.2926 C.3 1 VICG 0.0000 39972 16 C8 2.2277 3.7848 1.8199 C.3 1 VICG 0.2800 39973 17 C9 3.1846 4.2019 0.7025 C.3 1 VICG 0.2800 39974 18 C10 2.5648 4.1134 -0.6946 C.3 1 VICG 0.2800 39975 19 O2 2.9782 3.2089 2.8911 O.3 1 VICG -0.6800 39976 20 O3 3.5525 5.5804 0.9496 O.3 1 VICG -0.5600 39977 21 O4 1.4410 4.9817 -0.8196 O.3 1 VICG -0.6800 39978 22 H1 5.3074 5.1286 2.8345 H 1 VICG 0.1500 39979 23 H2 0.2033 9.0962 5.1629 H 1 VICG 0.4000 39980 24 H3 0.8882 9.6594 6.6399 H 1 VICG 0.4000 39981 25 H4 4.9816 9.7328 8.9340 H 1 VICG 0.3600 39982 26 H5 4.2252 9.9997 7.5360 H 1 VICG 0.3600 39983 27 H6 2.3320 7.0552 1.7017 H 1 VICG 0.0000 39984 28 H7 0.7620 5.3367 1.6709 H 1 VICG 0.0000 39985 29 H8 1.3022 5.0683 3.3372 H 1 VICG 0.0000 39986 30 H9 1.4854 3.0468 1.5022 H 1 VICG 0.0000 39987 31 H10 4.1038 3.6058 0.7238 H 1 VICG 0.0000 39988 32 H12 3.2938 4.4071 -1.4574 H 1 VICG 0.0000 39989 33 H13 2.3500 2.9056 3.5715 H 1 VICG 0.4000 39990 34 H14 1.8062 5.8851 -0.8685 H 1 VICG 0.4000 39991 35 H11 2.2352 3.0923 -0.9088 H 1 VICG 0.0000 39992@<TRIPOS>BOND 39993 1 1 6 2 39994 2 1 2 am 39995 3 2 10 am 39996 4 2 3 2 39997 5 3 4 1 39998 6 4 9 1 39999 7 4 5 2 40000 8 5 7 1 40001 9 5 6 1 40002 10 6 11 1 40003 11 7 8 2 40004 12 8 22 1 40005 13 8 9 am 40006 14 9 14 1 40007 15 10 24 1 40008 16 10 23 1 40009 17 11 13 1 40010 18 11 12 2 40011 19 13 26 1 40012 20 13 25 1 40013 21 14 27 1 40014 22 14 20 1 40015 23 14 15 1 40016 24 15 29 1 40017 25 15 28 1 40018 26 15 16 1 40019 27 16 30 1 40020 28 16 19 1 40021 29 16 17 1 40022 30 17 31 1 40023 31 17 20 1 40024 32 17 18 1 40025 33 18 35 1 40026 34 18 32 1 40027 35 18 21 1 40028 36 19 33 1 40029 37 21 34 1 40030@<TRIPOS>SUBSTRUCTURE 40031 1 VICG 1 40032@<TRIPOS>COMMENT 40033COMMENT (S)-2-AMINO-9-(2-DEOXY-ALPHA-D-ERYTHRO-PENTOFURANOSYL)PURIN 40034@<TRIPOS>MOLECULE 40035VICKIB 40036 27 28 1 0 0 40037SMALL 40038USER_CHARGES 40039@<TRIPOS>ATOM 40040 1 CL1 2.4350 2.8580 2.4039 CL 1 VICK -0.2090 40041 2 S1 5.1559 2.3110 1.6325 S.1 1 VICK 0.1810 40042 3 O1 4.9748 3.4877 0.7374 O.2 1 VICK -0.5000 40043 4 O2 1.9139 -0.3173 2.5741 O.2 1 VICK -0.5700 40044 5 C1 3.8557 1.9073 2.5473 C.2 1 VICK 0.4670 40045 6 C2 3.8848 0.7666 3.5376 C.3 1 VICK 0.1220 40046 7 C3 2.6561 -0.1379 3.5264 C.2 1 VICK 0.4480 40047 8 C4 2.5372 -0.8506 4.8584 C.3 1 VICK 0.0610 40048 9 C5 3.8430 -0.3354 5.5092 C.3 1 VICK 0.0000 40049 10 C6 5.0187 -1.0080 4.7666 C.3 1 VICK 0.0000 40050 11 C7 5.0354 -0.2778 3.4063 C.3 1 VICK 0.0000 40051 12 C8 3.9331 1.1486 5.0516 C.3 1 VICK 0.0000 40052 13 C9 2.7640 2.0031 5.5832 C.3 1 VICK 0.0000 40053 14 C10 5.2293 1.8567 5.4936 C.3 1 VICK 0.0000 40054 15 H1 2.5320 -1.9349 4.7254 H 1 VICK 0.0000 40055 16 H2 1.6426 -0.5212 5.3908 H 1 VICK 0.0000 40056 17 H3 3.8721 -0.4957 6.5898 H 1 VICK 0.0000 40057 18 H4 4.8774 -2.0872 4.6455 H 1 VICK 0.0000 40058 19 H5 5.9642 -0.8598 5.2989 H 1 VICK 0.0000 40059 20 H6 4.8609 -0.9823 2.5837 H 1 VICK 0.0000 40060 21 H7 6.0204 0.1710 3.2444 H 1 VICK 0.0000 40061 22 H8 1.7852 1.7035 5.1989 H 1 VICK 0.0000 40062 23 H9 2.7170 1.9436 6.6768 H 1 VICK 0.0000 40063 24 H10 2.8966 3.0589 5.3223 H 1 VICK 0.0000 40064 25 H11 6.1473 1.3670 5.1616 H 1 VICK 0.0000 40065 26 H12 5.2628 2.8798 5.1019 H 1 VICK 0.0000 40066 27 H13 5.2767 1.9171 6.5870 H 1 VICK 0.0000 40067@<TRIPOS>BOND 40068 1 1 5 1 40069 2 2 3 2 40070 3 2 5 2 40071 4 4 7 2 40072 5 5 6 1 40073 6 6 7 1 40074 7 6 11 1 40075 8 6 12 1 40076 9 7 8 1 40077 10 8 9 1 40078 11 8 15 1 40079 12 8 16 1 40080 13 9 10 1 40081 14 9 12 1 40082 15 9 17 1 40083 16 10 11 1 40084 17 10 18 1 40085 18 10 19 1 40086 19 11 20 1 40087 20 11 21 1 40088 21 12 13 1 40089 22 12 14 1 40090 23 13 22 1 40091 24 13 23 1 40092 25 13 24 1 40093 26 14 25 1 40094 27 14 26 1 40095 28 14 27 1 40096@<TRIPOS>SUBSTRUCTURE 40097 1 VICK 1 40098@<TRIPOS>COMMENT 40099COMMENT 10-CHLORO-10-SULFINYLCAMPHOR (ABSOLUTE CONFIGURATION) 40100@<TRIPOS>MOLECULE 40101VICPOM 40102 26 28 1 0 0 40103SMALL 40104USER_CHARGES 40105@<TRIPOS>ATOM 40106 1 O1 0.7338 6.6848 2.1236 O.3 1 VICP -0.2800 40107 2 N1 -1.8185 3.5593 2.0505 N.2 1 VICP -0.6200 40108 3 N2 -1.3184 1.7352 0.6175 N.2 1 VICP -0.1250 40109 4 N3 -0.2145 4.4652 3.5790 N.3 1 VICP -0.8691 40110 5 N4 1.5991 2.2490 2.4155 N.3 1 VICP 0.0332 40111 6 N5 0.9472 0.8321 0.8257 N.2 1 VICP -0.5653 40112 7 C1 -2.1341 2.6603 1.0973 C.2 1 VICP 0.5210 40113 8 C2 -0.0604 1.6892 1.1395 C.2 1 VICP 0.5342 40114 9 C3 0.3035 2.5944 2.1176 C.2 1 VICP -0.1516 40115 10 C4 -0.5727 3.5655 2.5889 C.2 1 VICP 0.4100 40116 11 C5 1.9406 1.1904 1.6127 C.2 1 VICP 0.0365 40117 12 C6 -0.9549 5.7318 3.5988 C.3 1 VICP 0.5491 40118 13 C7 -0.5774 6.6863 2.5142 C.2 1 VICP -0.0400 40119 14 C8 -1.2839 7.6205 1.7857 C.2 1 VICP -0.1500 40120 15 C9 -0.3544 8.2279 0.9074 C.2 1 VICP -0.1500 40121 16 C10 0.8578 7.6276 1.1538 C.2 1 VICP -0.0100 40122 17 H1 -1.5937 1.0743 -0.0992 H 1 VICP 0.4570 40123 18 H2 0.7822 4.6565 3.6091 H 1 VICP 0.4000 40124 19 H3 2.1946 2.6847 3.1097 H 1 VICP 0.2700 40125 20 H4 -3.1401 2.6969 0.6913 H 1 VICP 0.1500 40126 21 H5 2.9214 0.7286 1.6532 H 1 VICP 0.1500 40127 22 H6 -2.0380 5.5575 3.5999 H 1 VICP 0.0000 40128 23 H7 -0.7338 6.2199 4.5560 H 1 VICP 0.0000 40129 24 H8 -2.3374 7.8456 1.8838 H 1 VICP 0.1500 40130 25 H9 -0.5407 9.0159 0.1902 H 1 VICP 0.1500 40131 26 H10 1.8519 7.7577 0.7478 H 1 VICP 0.1500 40132@<TRIPOS>BOND 40133 1 1 16 1 40134 2 1 13 1 40135 3 2 10 2 40136 4 2 7 am 40137 5 3 17 1 40138 6 3 8 1 40139 7 3 7 2 40140 8 4 18 1 40141 9 4 12 1 40142 10 4 10 am 40143 11 5 19 1 40144 12 5 11 am 40145 13 5 9 1 40146 14 6 11 2 40147 15 6 8 1 40148 16 7 20 1 40149 17 8 9 2 40150 18 9 10 1 40151 19 11 21 1 40152 20 12 23 1 40153 21 12 22 1 40154 22 12 13 1 40155 23 13 14 2 40156 24 14 24 1 40157 25 14 15 1 40158 26 15 25 1 40159 27 15 16 2 40160 28 16 26 1 40161@<TRIPOS>SUBSTRUCTURE 40162 1 VICP 1 40163@<TRIPOS>COMMENT 40164COMMENT 6-FURFURYLPURINE PICRATE KINETIN PICRATE 40165@<TRIPOS>MOLECULE 40166VIDKUO 40167 21 21 1 0 0 40168SMALL 40169USER_CHARGES 40170@<TRIPOS>ATOM 40171 1 N1 -0.5054 0.0930 10.0847 N.3 1 CHGB -0.5880 40172 2 N2 -0.7340 1.4471 10.5769 N.2 1 CHGB -0.2650 40173 3 C1 -1.7161 1.9323 9.8798 C.2 1 CHGB 0.3280 40174 4 C2 -2.3130 1.0153 8.8555 C.3 1 CHGB 0.0610 40175 5 C3 -1.2675 -0.0981 8.7939 C.3 1 CHGB 0.5030 40176 6 C4 -2.2665 3.3027 10.0985 C.3 1 CHGB 0.0610 40177 7 C5 -1.8813 -1.4930 8.7842 C.3 1 CHGB 0.0000 40178 8 C6 -0.2906 0.0930 7.6322 C.3 1 CHGB 0.0000 40179 9 H1 0.5118 -0.0537 9.9697 H 1 CHGB 0.4500 40180 10 H2 -0.8013 -0.5717 10.8199 H 1 CHGB 0.4500 40181 11 H3 -3.2838 0.6702 9.2258 H 1 CHGB 0.0000 40182 12 H4 -2.4528 1.5329 7.9026 H 1 CHGB 0.0000 40183 13 H5 -3.3048 3.2257 10.4313 H 1 CHGB 0.0000 40184 14 H6 -2.2307 3.8619 9.1600 H 1 CHGB 0.0000 40185 15 H7 -1.6834 3.8328 10.8558 H 1 CHGB 0.0000 40186 16 H8 -2.4698 -1.6519 7.8740 H 1 CHGB 0.0000 40187 17 H9 -2.5476 -1.6456 9.6409 H 1 CHGB 0.0000 40188 18 H10 -1.1076 -2.2680 8.8234 H 1 CHGB 0.0000 40189 19 H11 -0.8088 0.0027 6.6711 H 1 CHGB 0.0000 40190 20 H12 0.5047 -0.6607 7.6535 H 1 CHGB 0.0000 40191 21 H13 0.1853 1.0798 7.6614 H 1 CHGB 0.0000 40192@<TRIPOS>BOND 40193 1 1 2 1 40194 2 1 5 1 40195 3 1 9 1 40196 4 1 10 1 40197 5 2 3 2 40198 6 3 4 1 40199 7 3 6 1 40200 8 4 5 1 40201 9 4 11 1 40202 10 4 12 1 40203 11 5 7 1 40204 12 5 8 1 40205 13 6 13 1 40206 14 6 14 1 40207 15 6 15 1 40208 16 7 16 1 40209 17 7 17 1 40210 18 7 18 1 40211 19 8 19 1 40212 20 8 20 1 40213 21 8 21 1 40214@<TRIPOS>SUBSTRUCTURE 40215 1 CHGB 1 40216@<TRIPOS>COMMENT 40217COMMENT 4,5-DIHYDRO-3,5,5-TRIMETHYLPYRAZOLIUM CHLORIDE 40218@<TRIPOS>MOLECULE 40219VIFFEV 40220 25 28 1 0 0 40221SMALL 40222USER_CHARGES 40223@<TRIPOS>ATOM 40224 1 S1 4.6391 9.1295 0.9915 S.3 1 VIFF -0.1090 40225 2 N5 1.2628 7.3958 0.8794 N.3 1 VIFF -0.0544 40226 3 C7 3.4086 7.9414 0.7464 C.2 1 VIFF 0.0820 40227 4 C8 3.2769 6.5996 0.2742 C.2 1 VIFF -0.0130 40228 5 C9 4.1697 5.6315 -0.2200 C.2 1 VIFF -0.1500 40229 6 C10 3.6691 4.3821 -0.6010 C.2 1 VIFF -0.1500 40230 7 C11 2.3088 4.0984 -0.4939 C.2 1 VIFF -0.1500 40231 8 C12 1.4074 5.0500 -0.0044 C.2 1 VIFF -0.1500 40232 9 C13 1.9176 6.2978 0.3745 C.2 1 VIFF -0.1516 40233 10 C14 2.1773 8.3960 1.1046 C.2 1 VIFF -0.0510 40234 11 C15 2.1618 9.7343 1.5985 C.2 1 VIFF -0.0130 40235 12 C16 1.1008 10.5464 2.0615 C.2 1 VIFF -0.1500 40236 13 C17 1.3584 11.8484 2.4996 C.2 1 VIFF -0.1500 40237 14 C18 2.6523 12.3517 2.4834 C.2 1 VIFF -0.1500 40238 15 C19 3.7160 11.5671 2.0300 C.2 1 VIFF -0.1500 40239 16 C20 3.4609 10.2528 1.5871 C.2 1 VIFF 0.0400 40240 17 H1 0.2735 7.4879 1.0669 H 1 VIFF 0.2700 40241 18 H2 5.2302 5.8490 -0.3049 H 1 VIFF 0.1500 40242 19 H3 4.3501 3.6262 -0.9844 H 1 VIFF 0.1500 40243 20 H4 1.9403 3.1204 -0.7958 H 1 VIFF 0.1500 40244 21 H5 0.3496 4.8210 0.0758 H 1 VIFF 0.1500 40245 22 H6 0.0839 10.1645 2.0792 H 1 VIFF 0.1500 40246 23 H7 0.5397 12.4697 2.8549 H 1 VIFF 0.1500 40247 24 H8 2.8432 13.3660 2.8262 H 1 VIFF 0.1500 40248 25 H9 4.7266 11.9662 2.0196 H 1 VIFF 0.1500 40249@<TRIPOS>BOND 40250 1 1 16 1 40251 2 1 3 1 40252 3 2 17 1 40253 4 2 10 1 40254 5 2 9 1 40255 6 3 10 2 40256 7 3 4 1 40257 8 4 9 2 40258 9 4 5 1 40259 10 5 18 1 40260 11 5 6 2 40261 12 6 19 1 40262 13 6 7 1 40263 14 7 20 1 40264 15 7 8 2 40265 16 8 21 1 40266 17 8 9 1 40267 18 10 11 1 40268 19 11 16 1 40269 20 11 12 2 40270 21 12 22 1 40271 22 12 13 1 40272 23 13 23 1 40273 24 13 14 2 40274 25 14 24 1 40275 26 14 15 1 40276 27 15 25 1 40277 28 15 16 2 40278@<TRIPOS>SUBSTRUCTURE 40279 1 VIFF 1 40280@<TRIPOS>COMMENT 40281COMMENT 10H-(1)BENZOTHIENO(3,2-B)INDOLE TETRACYANOETHYLENE 40282@<TRIPOS>MOLECULE 40283VIGPEG 40284 33 34 1 0 0 40285SMALL 40286USER_CHARGES 40287@<TRIPOS>ATOM 40288 1 N1 9.1481 0.7814 6.1946 N.2 1 UNCH -0.7068 40289 2 N2 9.3174 1.4310 7.3769 N.3 1 UNCH 0.3140 40290 3 C1 8.1733 2.0813 7.7883 C.2 1 UNCH -0.3016 40291 4 C2 5.8668 2.2148 6.6606 C.2 1 UNCH 0.7160 40292 5 N3 5.3317 1.7166 5.4955 N.3 1 UNCH -0.4900 40293 6 C3 6.0429 0.9336 4.6115 C.2 1 UNCH 0.4500 40294 7 N4 7.2764 0.5588 4.7249 N.2 1 UNCH -0.5750 40295 8 C4 7.8848 1.0369 5.8841 C.2 1 UNCH 0.4138 40296 9 C5 7.2308 1.8282 6.8224 C.2 1 UNCH -0.0860 40297 10 C6 10.6286 1.3902 8.0762 C.3 1 UNCH 0.2556 40298 11 C7 10.3755 0.9486 9.5411 C.3 1 UNCH 0.0000 40299 12 C8 11.5326 0.2925 7.4499 C.3 1 UNCH 0.0000 40300 13 C9 11.3293 2.8120 8.0111 C.3 1 UNCH 0.2800 40301 14 C10 11.3661 3.3989 6.5887 C.3 1 UNCH 0.0000 40302 15 C11 12.7735 2.8035 8.5498 C.3 1 UNCH 0.0000 40303 16 O1 5.2265 2.8993 7.4490 O.2 1 UNCH -0.5700 40304 17 O2 10.6044 3.7668 8.8118 O.3 1 UNCH -0.6800 40305 18 H1 8.1359 2.6664 8.6964 H 1 UNCH 0.1500 40306 19 H2 4.3671 1.9523 5.3167 H 1 UNCH 0.3700 40307 20 H3 5.4463 0.6250 3.7376 H 1 UNCH 0.0600 40308 21 H4 9.7784 1.6757 10.1011 H 1 UNCH 0.0000 40309 22 H5 9.8315 -0.0036 9.5736 H 1 UNCH 0.0000 40310 23 H6 11.3131 0.8048 10.0878 H 1 UNCH 0.0000 40311 24 H7 12.4583 0.1564 8.0192 H 1 UNCH 0.0000 40312 25 H8 11.8092 0.5255 6.4164 H 1 UNCH 0.0000 40313 26 H9 11.0262 -0.6809 7.4413 H 1 UNCH 0.0000 40314 27 H10 10.3597 3.5850 6.1997 H 1 UNCH 0.0000 40315 28 H11 11.8622 4.3773 6.5894 H 1 UNCH 0.0000 40316 29 H12 11.9010 2.7518 5.8878 H 1 UNCH 0.0000 40317 30 H13 13.4477 2.2158 7.9196 H 1 UNCH 0.0000 40318 31 H14 12.8207 2.4153 9.5720 H 1 UNCH 0.0000 40319 32 H15 13.1707 3.8248 8.6007 H 1 UNCH 0.0000 40320 33 H16 10.8828 3.6801 9.7398 H 1 UNCH 0.4000 40321@<TRIPOS>BOND 40322 1 1 2 1 40323 2 1 8 2 40324 3 2 3 1 40325 4 2 10 1 40326 5 3 9 2 40327 6 3 18 1 40328 7 4 5 am 40329 8 4 9 1 40330 9 4 16 2 40331 10 5 6 am 40332 11 5 19 1 40333 12 6 7 2 40334 13 6 20 1 40335 14 7 8 am 40336 15 8 9 1 40337 16 10 11 1 40338 17 10 12 1 40339 18 10 13 1 40340 19 11 21 1 40341 20 11 22 1 40342 21 11 23 1 40343 22 12 24 1 40344 23 12 25 1 40345 24 12 26 1 40346 25 13 14 1 40347 26 13 15 1 40348 27 13 17 1 40349 28 14 27 1 40350 29 14 28 1 40351 30 14 29 1 40352 31 15 30 1 40353 32 15 31 1 40354 33 15 32 1 40355 34 17 33 1 40356@<TRIPOS>SUBSTRUCTURE 40357 1 UNCH 1 40358@<TRIPOS>COMMENT 40359COMMENT 2-(3'-HYDROXY-2',3'-DIMETHYLBUTAN-2'-YL)PYRAZOLO(3,4-D)PYRI 40360@<TRIPOS>MOLECULE 40361VIGTUA 40362 22 26 1 0 0 40363SMALL 40364USER_CHARGES 40365@<TRIPOS>ATOM 40366 1 N1 0.2487 8.4379 0.5263 N.2 1 VIGT -0.6200 40367 2 N2 2.3601 7.1922 -0.9922 N.2 1 VIGT -0.6200 40368 3 C1 1.5649 8.8905 -2.7954 C.3 1 VIGT -0.0680 40369 4 C2 0.1326 9.3274 -3.1029 C.3 1 VIGT -0.1000 40370 5 C3 -0.0101 9.8196 -1.6627 C.3 1 VIGT -0.0680 40371 6 C4 0.5632 8.7840 -0.7273 C.2 1 VIGT 0.2780 40372 7 C5 1.0122 7.4430 1.0292 C.2 1 VIGT 0.3100 40373 8 C6 0.7716 7.0044 2.3241 C.2 1 VIGT -0.1500 40374 9 C7 1.5263 5.9806 2.8994 C.2 1 VIGT -0.1500 40375 10 C8 2.5434 5.3805 2.1679 C.2 1 VIGT -0.1500 40376 11 C9 2.8019 5.8066 0.8640 C.2 1 VIGT -0.1500 40377 12 C10 2.0634 6.8229 0.2732 C.2 1 VIGT 0.3100 40378 13 C11 1.5897 8.1785 -1.4655 C.2 1 VIGT 0.2780 40379 14 C12 1.0979 10.3306 -2.5838 C.3 1 VIGT -0.1000 40380 15 H1 2.2480 8.6461 -3.5931 H 1 VIGT 0.1000 40381 16 H2 -0.3191 9.6709 -4.0128 H 1 VIGT 0.1000 40382 17 H3 -0.8292 10.4615 -1.3801 H 1 VIGT 0.1000 40383 18 H4 -0.0241 7.4726 2.8988 H 1 VIGT 0.1500 40384 19 H5 1.3167 5.6563 3.9158 H 1 VIGT 0.1500 40385 20 H6 3.1371 4.5823 2.6066 H 1 VIGT 0.1500 40386 21 H7 3.5987 5.3352 0.2934 H 1 VIGT 0.1500 40387 22 H8 1.1391 11.1865 -3.2285 H 1 VIGT 0.1000 40388@<TRIPOS>BOND 40389 1 1 7 1 40390 2 1 6 2 40391 3 2 13 2 40392 4 2 12 1 40393 5 3 15 1 40394 6 3 14 1 40395 7 3 13 1 40396 8 3 4 1 40397 9 4 16 1 40398 10 4 14 1 40399 11 4 5 1 40400 12 5 17 1 40401 13 5 14 1 40402 14 5 6 1 40403 15 6 13 1 40404 16 7 12 2 40405 17 7 8 1 40406 18 8 18 1 40407 19 8 9 2 40408 20 9 19 1 40409 21 9 10 1 40410 22 10 20 1 40411 23 10 11 2 40412 24 11 21 1 40413 25 11 12 1 40414 26 14 22 1 40415@<TRIPOS>SUBSTRUCTURE 40416 1 VIGT 1 40417@<TRIPOS>COMMENT 40418COMMENT 1,2,3-METHYLIDYNE-2,3-DIHYDRO-1H-CYCLOPENTA(B)QUINOXALINE 40419@<TRIPOS>MOLECULE 40420VIHHID 40421 26 27 1 0 0 40422SMALL 40423USER_CHARGES 40424@<TRIPOS>ATOM 40425 1 S1 4.3600 1.2171 3.5783 S.3 1 VIHH -0.2820 40426 2 S2 3.1491 3.9334 3.5783 S.1 1 VIHH 0.1810 40427 3 O1 4.5462 4.4516 3.5783 O.2 1 VIHH -0.5000 40428 4 N1 1.9906 0.1231 3.5783 N.2 1 VIHH -0.6960 40429 5 C1 3.0113 2.3060 3.5783 C.2 1 VIHH 0.3990 40430 6 C2 1.6898 1.5743 3.5783 C.3 1 VIHH 0.3070 40431 7 C3 3.2585 -0.1341 3.5783 C.2 1 VIHH 0.5048 40432 8 C4 3.7798 -1.5295 3.5783 C.2 1 VIHH 0.0862 40433 9 C5 2.8510 -2.5827 3.5783 C.2 1 VIHH -0.1500 40434 10 C6 3.2793 -3.9124 3.5783 C.2 1 VIHH -0.1500 40435 11 C7 4.6405 -4.2050 3.5783 C.2 1 VIHH -0.1500 40436 12 C8 5.5734 -3.1703 3.5783 C.2 1 VIHH -0.1500 40437 13 C9 5.1479 -1.8379 3.5783 C.2 1 VIHH -0.1500 40438 14 C10 0.8773 1.8707 2.3163 C.3 1 VIHH 0.0000 40439 15 H1 1.4679 1.6797 1.4125 H 1 VIHH 0.0000 40440 16 H2 -0.0151 1.2365 2.2638 H 1 VIHH 0.0000 40441 17 H3 0.5483 2.9148 2.2812 H 1 VIHH 0.0000 40442 18 H4 1.7821 -2.3767 3.5783 H 1 VIHH 0.1500 40443 19 H5 2.5488 -4.7178 3.5783 H 1 VIHH 0.1500 40444 20 H6 4.9750 -5.2397 3.5783 H 1 VIHH 0.1500 40445 21 H7 6.6367 -3.3993 3.5783 H 1 VIHH 0.1500 40446 22 H8 5.9101 -1.0637 3.5783 H 1 VIHH 0.1500 40447 23 C10G 0.8773 1.8707 4.8403 C.3 1 VIHH 0.0000 40448 24 H1G 1.4679 1.6797 5.7441 H 1 VIHH 0.0000 40449 25 H2G -0.0151 1.2365 4.8928 H 1 VIHH 0.0000 40450 26 H3G 0.5483 2.9148 4.8753 H 1 VIHH 0.0000 40451@<TRIPOS>BOND 40452 1 1 5 1 40453 2 1 7 1 40454 3 2 3 2 40455 4 2 5 2 40456 5 4 6 1 40457 6 4 7 2 40458 7 5 6 1 40459 8 6 14 1 40460 9 6 23 1 40461 10 7 8 1 40462 11 8 9 2 40463 12 8 13 1 40464 13 9 10 1 40465 14 9 18 1 40466 15 10 11 2 40467 16 10 19 1 40468 17 11 12 1 40469 18 11 20 1 40470 19 12 13 2 40471 20 12 21 1 40472 21 13 22 1 40473 22 14 15 1 40474 23 14 16 1 40475 24 14 17 1 40476 25 23 24 1 40477 26 23 25 1 40478 27 23 26 1 40479@<TRIPOS>SUBSTRUCTURE 40480 1 VIHH 1 40481@<TRIPOS>COMMENT 40482COMMENT 4,4-DIMETHYL-2-PHENYL-1,3-THIAZOLE-5(4H)-THIONOXIDE (AT -60 40483@<TRIPOS>MOLECULE 40484VIKVIU 40485 20 20 1 0 0 40486SMALL 40487USER_CHARGES 40488@<TRIPOS>ATOM 40489 1 C1 1.8627 0.4527 7.4499 C.3 1 VIKV 0.1650 40490 2 C2 1.8140 -0.5546 8.5934 C.3 1 VIKV -0.1950 40491 3 C3 3.0914 -0.3798 7.8039 C.3 1 VIKV -0.1950 40492 4 C4 1.0022 -1.8034 8.5255 C.3 1 VIKV 0.0950 40493 5 C5 3.6187 -1.4271 6.8823 C.3 1 VIKV 0.0950 40494 6 C6 1.1392 0.3075 6.1841 C.2 1 VIKV 0.7200 40495 7 N1 1.8979 1.8757 7.8082 N.2 1 VIKV 0.8750 40496 8 O1 1.6436 0.4304 5.0791 O.2 1 VIKV -0.5700 40497 9 O2 -0.1686 -0.0040 6.3183 O.3 1 VIKV -0.6500 40498 10 O3 0.9444 2.3102 8.4662 O.3 1 VIKV -0.5200 40499 11 O4 2.8858 2.5261 7.4455 O.2 1 VIKV -0.5200 40500 12 H1 1.8077 -0.1612 9.6069 H 1 VIKV 0.1000 40501 13 H2 3.9132 0.1203 8.3102 H 1 VIKV 0.1000 40502 14 H3 0.9385 -2.2248 7.5186 H 1 VIKV 0.0000 40503 15 H4 1.4352 -2.5649 9.1819 H 1 VIKV 0.0000 40504 16 H5 -0.0175 -1.6034 8.8701 H 1 VIKV 0.0000 40505 17 H6 2.8383 -1.9220 6.2978 H 1 VIKV 0.0000 40506 18 H7 4.3281 -0.9792 6.1789 H 1 VIKV 0.0000 40507 19 H8 4.1503 -2.1940 7.4544 H 1 VIKV 0.0000 40508 20 H9 -0.5072 -0.0537 5.3989 H 1 VIKV 0.5000 40509@<TRIPOS>BOND 40510 1 1 2 1 40511 2 1 3 1 40512 3 1 6 1 40513 4 1 7 1 40514 5 2 3 1 40515 6 2 4 1 40516 7 2 12 1 40517 8 3 5 1 40518 9 3 13 1 40519 10 4 14 1 40520 11 4 15 1 40521 12 4 16 1 40522 13 5 17 1 40523 14 5 18 1 40524 15 5 19 1 40525 16 6 8 2 40526 17 6 9 1 40527 18 7 10 1 40528 19 7 11 2 40529 20 9 20 1 40530@<TRIPOS>SUBSTRUCTURE 40531 1 VIKV 1 40532@<TRIPOS>COMMENT 40533COMMENT CIS,CIS-2,3-DIMETHYL-1-NITROCYCLOPROPANECARBOXYLIC ACID (FO 40534@<TRIPOS>MOLECULE 40535VIKYAP 40536 26 30 1 0 0 40537SMALL 40538USER_CHARGES 40539@<TRIPOS>ATOM 40540 1 C1 0.7024 4.4360 3.4520 C.3 1 VIKY 0.4702 40541 2 C2 1.2272 3.4406 2.4079 C.3 1 VIKY 0.0000 40542 3 C3 0.0853 2.8136 1.5173 C.3 1 VIKY 0.0530 40543 4 C4 -1.3454 3.3513 1.9149 C.2 1 VIKY 0.4560 40544 5 C5 -1.4654 2.9479 3.3708 C.3 1 VIKY 0.0610 40545 6 C6 -0.3022 3.5737 4.2441 C.3 1 VIKY 0.0000 40546 7 C7 0.5549 2.3078 4.5528 C.3 1 VIKY 0.0000 40547 8 C8 1.2980 2.1106 3.2074 C.3 1 VIKY 0.0000 40548 9 C9 0.2115 1.4940 2.3183 C.3 1 VIKY 0.0000 40549 10 C10 -1.0288 1.4550 3.2596 C.3 1 VIKY 0.0000 40550 11 C11 -0.4267 1.1542 4.6143 C.3 1 VIKY 0.0000 40551 12 BR1 2.1699 5.0917 4.5720 BR 1 VIKY -0.2300 40552 13 N1 0.1024 5.6952 2.8762 N.2 1 VIKY 0.7998 40553 14 O1 0.5507 6.0912 1.7916 O.3 1 VIKY -0.5200 40554 15 O2 -0.7890 6.2519 3.5315 O.2 1 VIKY -0.5200 40555 16 O3 -2.1817 3.9664 1.2816 O.2 1 VIKY -0.5700 40556 17 H1 2.1301 3.7086 1.8513 H 1 VIKY 0.0000 40557 18 H2 0.2933 2.7422 0.4487 H 1 VIKY 0.0000 40558 19 H3 -2.4609 3.0879 3.7950 H 1 VIKY 0.0000 40559 20 H4 -0.6977 4.0344 5.1551 H 1 VIKY 0.0000 40560 21 H5 1.2186 2.3969 5.4153 H 1 VIKY 0.0000 40561 22 H6 2.2544 1.5846 3.2313 H 1 VIKY 0.0000 40562 23 H7 0.4746 0.5847 1.7758 H 1 VIKY 0.0000 40563 24 H8 -1.8149 0.7797 2.9138 H 1 VIKY 0.0000 40564 25 H9 -1.1433 1.2419 5.4360 H 1 VIKY 0.0000 40565 26 H10 0.0726 0.1807 4.6460 H 1 VIKY 0.0000 40566@<TRIPOS>BOND 40567 1 1 2 1 40568 2 1 6 1 40569 3 1 12 1 40570 4 1 13 1 40571 5 2 3 1 40572 6 2 8 1 40573 7 2 17 1 40574 8 3 4 1 40575 9 3 9 1 40576 10 3 18 1 40577 11 4 5 1 40578 12 4 16 2 40579 13 5 6 1 40580 14 5 10 1 40581 15 5 19 1 40582 16 6 7 1 40583 17 6 20 1 40584 18 7 8 1 40585 19 7 11 1 40586 20 7 21 1 40587 21 8 9 1 40588 22 8 22 1 40589 23 9 10 1 40590 24 9 23 1 40591 25 10 11 1 40592 26 10 24 1 40593 27 11 25 1 40594 28 11 26 1 40595 29 13 14 1 40596 30 13 15 2 40597@<TRIPOS>SUBSTRUCTURE 40598 1 VIKY 1 40599@<TRIPOS>COMMENT 40600COMMENT 11-BROMO-11-NITROPENTACYCLO(5.4.0.0-2,6-.0-3,10-.0-5,9-)UND 40601@<TRIPOS>MOLECULE 40602VIMHII 40603 5 4 1 0 0 40604SMALL 40605USER_CHARGES 40606@<TRIPOS>ATOM 40607 1 CL1 -1.3049 0.9545 8.7165 CL 1 VIMH 1.3000 40608 2 O1 -0.4556 1.7327 7.8358 O.3 1 VIMH -0.5750 40609 3 O2 -0.4937 0.3326 9.7450 O.3 1 VIMH -0.5750 40610 4 O3 -1.9841 -0.0721 7.9501 O.3 1 VIMH -0.5750 40611 5 O4 -2.2861 1.8246 9.3350 O.3 1 VIMH -0.5750 40612@<TRIPOS>BOND 40613 1 1 2 1 40614 2 1 3 1 40615 3 1 4 1 40616 4 1 5 1 40617@<TRIPOS>SUBSTRUCTURE 40618 1 VIMH 1 40619@<TRIPOS>COMMENT 40620COMMENT PROPY-1,3-DIAMMONIUM PERCHLORATE 40621@<TRIPOS>MOLECULE 40622VIPXAT 40623 24 25 1 0 0 40624SMALL 40625USER_CHARGES 40626@<TRIPOS>ATOM 40627 1 N1 2.1157 7.6373 2.1786 N.2 1 VIPX -0.6510 40628 2 C1 2.8702 8.5072 1.6134 C.2 1 VIPX 0.5856 40629 3 O1 2.5428 9.7990 1.6718 O.3 1 VIPX -0.6000 40630 4 C2 4.1036 8.2467 0.8777 C.2 1 VIPX -0.1238 40631 5 C3 4.8968 9.3475 0.2627 C.3 1 VIPX 0.1382 40632 6 C4 4.4072 6.9426 0.8355 C.2 1 VIPX 0.1910 40633 7 N2 3.6084 5.9746 1.4392 N.3 1 VIPX -0.5764 40634 8 C5 4.0132 4.6059 1.3414 C.2 1 VIPX 0.9366 40635 9 O2 5.0300 4.2931 0.7459 O.2 1 VIPX -0.5700 40636 10 C6 3.1198 3.6379 2.0037 C.2 1 VIPX -0.1238 40637 11 C7 3.4948 2.1943 1.9327 C.3 1 VIPX 0.1382 40638 12 C8 2.0361 4.1109 2.6227 C.2 1 VIPX 0.1910 40639 13 N3 1.7452 5.4462 2.6536 N.2 1 VIPX -0.6454 40640 14 C9 2.5093 6.3488 2.0788 C.2 1 VIPX 0.9098 40641 15 H1 1.7161 9.9140 2.1716 H 1 VIPX 0.4500 40642 16 H2 5.2298 10.0562 1.0278 H 1 VIPX 0.0000 40643 17 H3 4.2969 9.8878 -0.4767 H 1 VIPX 0.0000 40644 18 H4 5.7879 8.9665 -0.2472 H 1 VIPX 0.0000 40645 19 H5 5.3072 6.6136 0.3143 H 1 VIPX 0.1500 40646 20 H6 2.7693 1.5605 2.4535 H 1 VIPX 0.0000 40647 21 H7 4.4734 2.0287 2.3951 H 1 VIPX 0.0000 40648 22 H8 3.5407 1.8603 0.8910 H 1 VIPX 0.0000 40649 23 H9 1.3379 3.4466 3.1300 H 1 VIPX 0.1500 40650 24 H10 0.9218 5.8101 3.1235 H 1 VIPX 0.4500 40651@<TRIPOS>BOND 40652 1 1 14 am 40653 2 1 2 2 40654 3 2 4 1 40655 4 2 3 1 40656 5 3 15 1 40657 6 4 6 2 40658 7 4 5 1 40659 8 5 18 1 40660 9 5 17 1 40661 10 5 16 1 40662 11 6 19 1 40663 12 6 7 1 40664 13 7 14 am 40665 14 7 8 am 40666 15 8 10 1 40667 16 8 9 2 40668 17 10 12 2 40669 18 10 11 1 40670 19 11 22 1 40671 20 11 21 1 40672 21 11 20 1 40673 22 12 23 1 40674 23 12 13 1 40675 24 13 24 1 40676 25 13 14 2 40677@<TRIPOS>SUBSTRUCTURE 40678 1 VIPX 1 40679@<TRIPOS>COMMENT 40680COMMENT 3,7-DIMETHYL-1H-PYRIMIDO(1,2-A)PYRIMIDINE-2,6-DIONE HYDROGE 40681@<TRIPOS>MOLECULE 40682VIRBON 40683 29 30 1 0 0 40684SMALL 40685USER_CHARGES 40686@<TRIPOS>ATOM 40687 1 O1 7.8686 2.2224 -0.1160 O.2 1 VIRB -0.5700 40688 2 O2 4.3794 2.4889 2.7874 O.2 1 VIRB -0.5700 40689 3 N1 5.1849 4.4659 0.8540 N.1 1 VIRB 0.3566 40690 4 N2 5.4407 5.5650 1.0155 N.2 1 VIRB -0.3700 40691 5 C1 7.5376 2.0007 1.0284 C.2 1 VIRB 0.4640 40692 6 C2 8.1311 2.3356 2.4137 C.3 1 VIRB 0.0530 40693 7 C3 9.6365 2.2950 2.6125 C.3 1 VIRB 0.0000 40694 8 C4 10.1824 0.8761 2.6805 C.3 1 VIRB 0.0000 40695 9 C5 9.3902 0.0331 3.6787 C.3 1 VIRB 0.0000 40696 10 C6 7.9768 -0.1878 3.1560 C.3 1 VIRB 0.0000 40697 11 C7 7.2549 1.1499 2.9623 C.3 1 VIRB 0.0000 40698 12 C8 6.3040 1.3012 1.6816 C.3 1 VIRB 0.1060 40699 13 C9 5.8299 0.0351 0.9791 C.3 1 VIRB 0.0000 40700 14 C10 5.1435 2.3390 1.8427 C.2 1 VIRB 0.5170 40701 15 C11 4.9097 3.1988 0.6594 C.2 1 VIRB -0.0466 40702 16 H1 7.7587 3.3181 2.7431 H 1 VIRB 0.0000 40703 17 H2 10.1441 2.8593 1.8220 H 1 VIRB 0.0000 40704 18 H3 9.8790 2.7998 3.5566 H 1 VIRB 0.0000 40705 19 H4 10.1474 0.4117 1.6875 H 1 VIRB 0.0000 40706 20 H5 11.2358 0.9090 2.9813 H 1 VIRB 0.0000 40707 21 H6 9.8835 -0.9367 3.8090 H 1 VIRB 0.0000 40708 22 H7 9.3666 0.5241 4.6587 H 1 VIRB 0.0000 40709 23 H8 8.0588 -0.7433 2.2174 H 1 VIRB 0.0000 40710 24 H9 7.4095 -0.8199 3.8484 H 1 VIRB 0.0000 40711 25 H10 6.7620 1.4265 3.9049 H 1 VIRB 0.0000 40712 26 H11 5.1939 -0.5596 1.6429 H 1 VIRB 0.0000 40713 27 H12 5.2449 0.2778 0.0850 H 1 VIRB 0.0000 40714 28 H13 6.6598 -0.5932 0.6439 H 1 VIRB 0.0000 40715 29 H14 4.5475 2.7513 -0.2716 H 1 VIRB 0.0600 40716@<TRIPOS>BOND 40717 1 1 5 2 40718 2 2 14 2 40719 3 3 15 2 40720 4 3 4 2 40721 5 5 12 1 40722 6 5 6 1 40723 7 6 16 1 40724 8 6 11 1 40725 9 6 7 1 40726 10 7 18 1 40727 11 7 17 1 40728 12 7 8 1 40729 13 8 20 1 40730 14 8 19 1 40731 15 8 9 1 40732 16 9 22 1 40733 17 9 21 1 40734 18 9 10 1 40735 19 10 24 1 40736 20 10 23 1 40737 21 10 11 1 40738 22 11 25 1 40739 23 11 12 1 40740 24 12 14 1 40741 25 12 13 1 40742 26 13 28 1 40743 27 13 27 1 40744 28 13 26 1 40745 29 14 15 1 40746 30 15 29 1 40747@<TRIPOS>SUBSTRUCTURE 40748 1 VIRB 1 40749@<TRIPOS>COMMENT 40750COMMENT 8-DIAZOACETYL-8-METHYLBICYCLO(4.2.0)OCTAN-7-ONE (AT -125 DE 40751@<TRIPOS>MOLECULE 40752VIWCOT 40753 20 21 1 0 0 40754SMALL 40755USER_CHARGES 40756@<TRIPOS>ATOM 40757 1 C1 2.0585 8.7243 1.8204 C.2 1 UNCH 0.7910 40758 2 C2 1.0804 9.0285 0.7974 C.2 1 UNCH -0.2400 40759 3 C3 0.5216 10.0231 1.7715 C.3 1 UNCH 0.3959 40760 4 C4 0.8662 8.5890 -0.4440 C.2 1 UNCH -0.1474 40761 5 C5 -0.1820 9.0247 -1.3751 C.2 1 UNCH 0.0284 40762 6 C6 -1.4686 9.3753 -0.9474 C.2 1 UNCH -0.1500 40763 7 C7 -2.4408 9.7724 -1.8699 C.2 1 UNCH -0.1500 40764 8 C8 -2.1386 9.8159 -3.2291 C.2 1 UNCH -0.1500 40765 9 C9 -0.8669 9.4563 -3.6682 C.2 1 UNCH -0.1500 40766 10 C10 0.1046 9.0583 -2.7464 C.2 1 UNCH -0.1500 40767 11 O1 1.5601 9.6207 2.6971 O.3 1 UNCH -0.4079 40768 12 O2 3.0012 7.9682 1.9274 O.2 1 UNCH -0.5700 40769 13 H1 -0.4740 9.8223 2.1787 H 1 UNCH 0.0000 40770 14 H2 0.6059 11.0815 1.5064 H 1 UNCH 0.0000 40771 15 H3 1.5498 7.8343 -0.8308 H 1 UNCH 0.1500 40772 16 H4 -1.7423 9.3250 0.1023 H 1 UNCH 0.1500 40773 17 H5 -3.4371 10.0403 -1.5272 H 1 UNCH 0.1500 40774 18 H6 -2.8956 10.1232 -3.9461 H 1 UNCH 0.1500 40775 19 H7 -0.6296 9.4839 -4.7287 H 1 UNCH 0.1500 40776 20 H8 1.0919 8.7829 -3.1115 H 1 UNCH 0.1500 40777@<TRIPOS>BOND 40778 1 1 2 1 40779 2 1 11 1 40780 3 1 12 2 40781 4 2 3 1 40782 5 2 4 2 40783 6 3 11 1 40784 7 3 13 1 40785 8 3 14 1 40786 9 4 5 1 40787 10 4 15 1 40788 11 5 6 2 40789 12 5 10 1 40790 13 6 7 1 40791 14 6 16 1 40792 15 7 8 2 40793 16 7 17 1 40794 17 8 9 1 40795 18 8 18 1 40796 19 9 10 2 40797 20 9 19 1 40798 21 10 20 1 40799@<TRIPOS>SUBSTRUCTURE 40800 1 UNCH 1 40801@<TRIPOS>COMMENT 40802COMMENT (E)-3-PHENYLMETHYLENE-2-OXETANONE 40803@<TRIPOS>MOLECULE 40804VIXRID 40805 16 17 1 0 0 40806SMALL 40807USER_CHARGES 40808@<TRIPOS>ATOM 40809 1 N1 0.4822 2.7197 2.8962 N.3 1 VIXR 0.0476 40810 2 N2 1.3767 1.8279 4.7190 N.2 1 VIXR -0.5653 40811 3 N3 4.5382 1.4589 2.2835 N.2 1 VIXR -0.5200 40812 4 S1 3.9096 1.2038 3.8157 S.3 1 VIXR 0.0150 40813 5 O1 1.9932 2.9925 0.2991 O.2 1 VIXR -0.5700 40814 6 C1 0.2956 2.3758 4.2064 C.2 1 VIXR 0.0365 40815 7 C2 3.8696 2.0027 1.3126 C.2 1 VIXR 0.3900 40816 8 C3 2.4496 2.5072 1.3259 C.2 1 VIXR 0.6550 40817 9 C4 2.2874 1.8213 3.6995 C.2 1 VIXR 0.2822 40818 10 C5 1.7614 2.3669 2.5599 C.2 1 VIXR -0.2366 40819 11 C6 -0.4965 3.3394 2.0375 C.3 1 VIXR 0.2556 40820 12 H1 -0.6345 2.5432 4.7354 H 1 VIXR 0.1500 40821 13 H2 4.3705 2.1285 0.3390 H 1 VIXR 0.0600 40822 14 H3 -1.4235 3.4967 2.5950 H 1 VIXR 0.0000 40823 15 H4 -0.1028 4.3010 1.6990 H 1 VIXR 0.0000 40824 16 H5 -0.6848 2.6762 1.1897 H 1 VIXR 0.0000 40825@<TRIPOS>BOND 40826 1 1 11 1 40827 2 1 10 1 40828 3 1 6 am 40829 4 2 9 1 40830 5 2 6 2 40831 6 3 7 2 40832 7 3 4 1 40833 8 4 9 1 40834 9 5 8 2 40835 10 6 12 1 40836 11 7 13 1 40837 12 7 8 1 40838 13 8 10 1 40839 14 9 10 2 40840 15 11 16 1 40841 16 11 15 1 40842 17 11 14 1 40843@<TRIPOS>SUBSTRUCTURE 40844 1 VIXR 1 40845@<TRIPOS>COMMENT 40846COMMENT 5-METHYLIMIDAZO(4,5-E)-1,2-THIAZON-4-ONE (CYTOTOXIC ACTIVIT 40847@<TRIPOS>MOLECULE 40848VIXXOP 40849 12 12 1 0 0 40850SMALL 40851USER_CHARGES 40852@<TRIPOS>ATOM 40853 1 S1 0.3140 4.4977 2.8849 S.2 1 UNCH 0.3900 40854 2 S2 0.4677 4.3426 0.1966 S.2 1 UNCH 0.3900 40855 3 F1 2.4629 3.3198 1.7227 F 1 UNCH -0.2980 40856 4 F2 2.4240 5.5248 1.5933 F 1 UNCH -0.2980 40857 5 C1 1.6755 4.4037 1.6151 C.3 1 UNCH 0.9400 40858 6 N1 -0.5087 4.0131 1.5128 N.3 1 UNCH -0.3940 40859 7 O1 0.5132 3.3900 3.8761 O.2 1 UNCH -0.5000 40860 8 O2 0.7710 3.1300 -0.6320 O.2 1 UNCH -0.5000 40861 9 C2 -1.9446 4.2101 1.4193 C.3 1 UNCH 0.2700 40862 10 H1 -2.3533 3.6949 0.5429 H 1 UNCH 0.0000 40863 11 H2 -2.4536 3.7961 2.2969 H 1 UNCH 0.0000 40864 12 H3 -2.2011 5.2727 1.3434 H 1 UNCH 0.0000 40865@<TRIPOS>BOND 40866 1 1 5 1 40867 2 1 6 1 40868 3 1 7 2 40869 4 2 5 1 40870 5 2 6 1 40871 6 2 8 2 40872 7 3 5 1 40873 8 4 5 1 40874 9 6 9 1 40875 10 9 10 1 40876 11 9 11 1 40877 12 9 12 1 40878@<TRIPOS>SUBSTRUCTURE 40879 1 UNCH 1 40880@<TRIPOS>COMMENT 40881COMMENT 4,4-DIFLUORO-2-METHYL-1LAMBDA-3-,3LAMBDA-3--DITHIA-2-AZACYC 40882@<TRIPOS>MOLECULE 40883VIYPAU 40884 30 32 1 0 0 40885SMALL 40886USER_CHARGES 40887@<TRIPOS>ATOM 40888 1 BR1 -0.6071 -2.2339 -1.3284 BR 1 VIYP -0.2190 40889 2 O1 -2.7153 -1.2350 -5.9079 O.3 1 VIYP -0.5600 40890 3 O2 -1.7171 0.8997 -5.8494 O.3 1 VIYP -0.5600 40891 4 O3 -0.8899 -1.6012 -4.4702 O.3 1 VIYP -0.5379 40892 5 O4 -1.0317 0.4401 -2.2355 O.3 1 VIYP -0.5158 40893 6 O5 2.4794 -0.7230 -1.8026 O.2 1 VIYP -0.5700 40894 7 O6 1.2723 0.9291 -0.7949 O.3 1 VIYP -0.4300 40895 8 C1 -1.2056 -0.5820 -7.6736 C.3 1 VIYP 0.0000 40896 9 C2 -3.4806 0.4542 -7.4245 C.3 1 VIYP 0.0000 40897 10 C3 -2.2754 -0.1218 -6.6906 C.3 1 VIYP 0.5600 40898 11 C4 -2.1955 -1.0201 -4.6091 C.3 1 VIYP 0.5600 40899 12 C5 -2.0024 0.4822 -4.5065 C.3 1 VIYP 0.2800 40900 13 C6 -0.0325 -0.6482 -3.7834 C.3 1 VIYP 0.2579 40901 14 C7 -0.7750 0.6839 -3.6443 C.3 1 VIYP 0.2579 40902 15 C8 0.0038 -0.6095 -2.2307 C.3 1 VIYP 0.5299 40903 16 C9 1.3951 -0.1739 -1.6024 C.2 1 VIYP 0.6670 40904 17 C10 2.4898 1.3587 -0.1830 C.3 1 VIYP 0.2800 40905 18 H1 -0.8503 0.2489 -8.2921 H 1 VIYP 0.0000 40906 19 H2 -1.5792 -1.3807 -8.3228 H 1 VIYP 0.0000 40907 20 H3 -3.9473 -0.2944 -8.0733 H 1 VIYP 0.0000 40908 21 H5 -4.2435 0.7824 -6.7090 H 1 VIYP 0.0000 40909 22 H6 -2.8526 -1.4366 -3.8401 H 1 VIYP 0.0000 40910 23 H7 -2.8912 1.0182 -4.1608 H 1 VIYP 0.0000 40911 24 H8 0.9418 -0.5782 -4.2764 H 1 VIYP 0.0000 40912 25 H9 -0.1985 1.6011 -3.7952 H 1 VIYP 0.0000 40913 26 H10 2.2654 2.2252 0.4451 H 1 VIYP 0.0000 40914 27 H11 3.2143 1.6615 -0.9452 H 1 VIYP 0.0000 40915 28 H12 2.8999 0.5675 0.4522 H 1 VIYP 0.0000 40916 29 H4 -0.3349 -0.9795 -7.1403 H 1 VIYP 0.0000 40917 30 H13 -3.2025 1.3277 -8.0234 H 1 VIYP 0.0000 40918@<TRIPOS>BOND 40919 1 1 15 1 40920 2 2 11 1 40921 3 2 10 1 40922 4 3 12 1 40923 5 3 10 1 40924 6 4 13 1 40925 7 4 11 1 40926 8 5 15 1 40927 9 5 14 1 40928 10 6 16 2 40929 11 7 17 1 40930 12 7 16 1 40931 13 8 29 1 40932 14 8 19 1 40933 15 8 18 1 40934 16 8 10 1 40935 17 9 30 1 40936 18 9 21 1 40937 19 9 20 1 40938 20 9 10 1 40939 21 11 22 1 40940 22 11 12 1 40941 23 12 23 1 40942 24 12 14 1 40943 25 13 24 1 40944 26 13 15 1 40945 27 13 14 1 40946 28 14 25 1 40947 29 15 16 1 40948 30 17 28 1 40949 31 17 27 1 40950 32 17 26 1 40951@<TRIPOS>SUBSTRUCTURE 40952 1 VIYP 1 40953@<TRIPOS>COMMENT 40954COMMENT METHYL 3,5-ANHYDRO-5-BROMO-1,2-O-ISOPROPYLIDENE-ALPHA-D-GLU 40955@<TRIPOS>MOLECULE 40956VOBLAZ 40957 29 31 1 0 0 40958SMALL 40959USER_CHARGES 40960@<TRIPOS>ATOM 40961 1 C1 4.4252 8.5273 -1.4182 C.2 1 UNCH 0.2705 40962 2 C2 4.9576 10.7174 -0.5295 C.3 1 UNCH 0.3691 40963 3 C3 3.4566 11.0295 -0.6142 C.3 1 UNCH 0.0610 40964 4 C4 2.7598 10.2962 -1.7321 C.2 1 UNCH 0.5180 40965 5 C5 2.8138 8.0610 -2.8719 C.2 1 UNCH -0.1516 40966 6 C6 1.7149 7.9937 -3.7402 C.2 1 UNCH -0.1500 40967 7 C7 1.5545 6.8177 -4.4816 C.2 1 UNCH -0.1500 40968 8 C8 2.4523 5.7568 -4.3589 C.2 1 UNCH -0.1500 40969 9 C9 3.5439 5.8417 -3.4869 C.2 1 UNCH -0.1500 40970 10 C10 3.7226 7.0133 -2.7353 C.2 1 UNCH 0.2272 40971 11 C11 5.7374 11.3599 -1.6880 C.3 1 UNCH 0.0000 40972 12 C12 5.5125 11.2491 0.8005 C.3 1 UNCH 0.0000 40973 13 N1 5.1426 9.2703 -0.5483 N.3 1 UNCH -0.8531 40974 14 N2 3.2776 9.0300 -1.9992 N.3 1 UNCH 0.2942 40975 15 N3 4.7093 7.3212 -1.8343 N.2 1 UNCH -0.5653 40976 16 O1 1.7721 10.7088 -2.3278 O.2 1 UNCH -0.5700 40977 17 H1 6.0829 8.9270 -0.3568 H 1 UNCH 0.4000 40978 18 H2 3.2969 12.1052 -0.7538 H 1 UNCH 0.0000 40979 19 H3 2.9471 10.7381 0.3139 H 1 UNCH 0.0000 40980 20 H4 1.0109 8.8151 -3.8383 H 1 UNCH 0.1500 40981 21 H5 0.7120 6.7308 -5.1651 H 1 UNCH 0.1500 40982 22 H6 2.3048 4.8533 -4.9459 H 1 UNCH 0.1500 40983 23 H7 4.2459 5.0209 -3.3875 H 1 UNCH 0.1500 40984 24 H8 6.8049 11.1180 -1.6251 H 1 UNCH 0.0000 40985 25 H9 5.6389 12.4510 -1.6712 H 1 UNCH 0.0000 40986 26 H10 5.3868 11.0105 -2.6653 H 1 UNCH 0.0000 40987 27 H11 5.0091 10.7832 1.6558 H 1 UNCH 0.0000 40988 28 H12 6.5827 11.0325 0.8992 H 1 UNCH 0.0000 40989 29 H13 5.3792 12.3336 0.8806 H 1 UNCH 0.0000 40990@<TRIPOS>BOND 40991 1 1 13 am 40992 2 1 14 am 40993 3 1 15 2 40994 4 2 3 1 40995 5 2 11 1 40996 6 2 12 1 40997 7 2 13 1 40998 8 3 4 1 40999 9 3 18 1 41000 10 3 19 1 41001 11 4 14 am 41002 12 4 16 2 41003 13 5 6 2 41004 14 5 10 1 41005 15 5 14 1 41006 16 6 7 1 41007 17 6 20 1 41008 18 7 8 2 41009 19 7 21 1 41010 20 8 9 1 41011 21 8 22 1 41012 22 9 10 2 41013 23 9 23 1 41014 24 10 15 1 41015 25 11 24 1 41016 26 11 25 1 41017 27 11 26 1 41018 28 12 27 1 41019 29 12 28 1 41020 30 12 29 1 41021 31 13 17 1 41022@<TRIPOS>SUBSTRUCTURE 41023 1 UNCH 1 41024@<TRIPOS>COMMENT 41025COMMENT 2,2-DIMETHYL-1,2,3,4-TETRAHYDROBENZIMIDAZO(3,2-A)PYRIMID-4- 41026@<TRIPOS>MOLECULE 41027VOBWOY 41028 21 22 1 0 0 41029SMALL 41030USER_CHARGES 41031@<TRIPOS>ATOM 41032 1 C1 3.2035 4.9959 0.7675 C.3 1 VOBW 0.2487 41033 2 S1 4.2593 6.0835 -0.1759 S.1 1 VOBW 1.3328 41034 3 O1 5.1624 5.2679 -0.9591 O.2 1 VOBW -0.6500 41035 4 O2 4.7477 7.1444 0.6769 O.2 1 VOBW -0.6500 41036 5 N1 3.1745 6.7495 -1.2666 N.3 1 VOBW -0.9137 41037 6 C2 2.0851 7.5005 -0.6499 C.3 1 VOBW 0.4992 41038 7 C3 0.0548 7.2098 0.7747 C.2 1 VOBW -0.1500 41039 8 C4 -0.6911 6.5806 1.7699 C.2 1 VOBW -0.1500 41040 9 C5 -0.1732 5.4695 2.4226 C.2 1 VOBW -0.1500 41041 10 C6 1.0916 4.9921 2.0824 C.2 1 VOBW -0.1500 41042 11 C7 1.8651 5.6199 1.0862 C.2 1 VOBW -0.1435 41043 12 C8 1.3288 6.7347 0.4100 C.2 1 VOBW -0.1435 41044 13 H1 3.7513 4.7461 1.6818 H 1 VOBW 0.0000 41045 14 H2 3.0515 4.0908 0.1705 H 1 VOBW 0.0000 41046 15 H3 2.9029 6.0945 -1.9981 H 1 VOBW 0.4200 41047 16 H4 2.4785 8.4279 -0.2179 H 1 VOBW 0.0000 41048 17 H5 1.3925 7.7800 -1.4531 H 1 VOBW 0.0000 41049 18 H6 -0.3656 8.0855 0.2822 H 1 VOBW 0.1500 41050 19 H7 -1.6738 6.9608 2.0375 H 1 VOBW 0.1500 41051 20 H8 -0.7515 4.9751 3.1991 H 1 VOBW 0.1500 41052 21 H9 1.4764 4.1185 2.6071 H 1 VOBW 0.1500 41053@<TRIPOS>BOND 41054 1 1 2 1 41055 2 1 11 1 41056 3 1 13 1 41057 4 1 14 1 41058 5 2 3 2 41059 6 2 4 2 41060 7 2 5 1 41061 8 5 6 1 41062 9 5 15 1 41063 10 6 12 1 41064 11 6 16 1 41065 12 6 17 1 41066 13 7 8 2 41067 14 7 12 1 41068 15 7 18 1 41069 16 8 9 1 41070 17 8 19 1 41071 18 9 10 2 41072 19 9 20 1 41073 20 10 11 1 41074 21 10 21 1 41075 22 11 12 2 41076@<TRIPOS>SUBSTRUCTURE 41077 1 VOBW 1 41078@<TRIPOS>COMMENT 41079COMMENT 1H-3,4-DIHYDRO-2,3-BENZOTHIAZINE 2,2-DIOXIDE 41080@<TRIPOS>MOLECULE 41081VOFBOH 41082 25 26 1 0 0 41083SMALL 41084USER_CHARGES 41085@<TRIPOS>ATOM 41086 1 BR1 5.6313 2.1569 2.2160 BR 1 VOFB -0.1430 41087 2 BR2 2.9034 3.5840 2.8743 BR 1 VOFB -0.1430 41088 3 O1 8.5545 6.7906 1.3630 O.3 1 VOFB -0.6500 41089 4 O2 6.8097 6.8208 -0.0236 O.2 1 VOFB -0.5700 41090 5 C1 4.6192 3.7695 2.0332 C.3 1 VOFB 0.2860 41091 6 C2 5.3115 5.1326 1.8842 C.3 1 VOFB -0.0630 41092 7 C3 4.6265 4.4621 0.7028 C.3 1 VOFB -0.2000 41093 8 C4 6.8362 5.2199 1.8281 C.3 1 VOFB 0.1560 41094 9 C5 7.3430 6.3500 0.9676 C.2 1 VOFB 0.6590 41095 10 C6 4.6640 6.3588 2.5393 C.2 1 VOFB -0.0320 41096 11 C7 4.1097 7.4026 1.7779 C.2 1 VOFB -0.1500 41097 12 C8 3.5394 8.5259 2.3826 C.2 1 VOFB -0.1500 41098 13 C9 3.5166 8.6341 3.7694 C.2 1 VOFB -0.1500 41099 14 C10 4.0684 7.6230 4.5493 C.2 1 VOFB -0.1500 41100 15 C11 4.6388 6.5029 3.9391 C.2 1 VOFB -0.1500 41101 16 H1 3.6977 4.8800 0.3291 H 1 VOFB 0.1000 41102 17 H2 5.2445 4.0601 -0.0932 H 1 VOFB 0.1000 41103 18 H3 7.2877 4.3116 1.4169 H 1 VOFB 0.0000 41104 19 H4 7.2195 5.3479 2.8476 H 1 VOFB 0.0000 41105 20 H5 4.1305 7.3484 0.6906 H 1 VOFB 0.1500 41106 21 H6 3.1171 9.3159 1.7671 H 1 VOFB 0.1500 41107 22 H7 3.0720 9.5063 4.2411 H 1 VOFB 0.1500 41108 23 H8 4.0556 7.7030 5.6331 H 1 VOFB 0.1500 41109 24 H9 5.0656 5.7247 4.5691 H 1 VOFB 0.1500 41110 25 H10 8.7682 7.5031 0.7243 H 1 VOFB 0.5000 41111@<TRIPOS>BOND 41112 1 1 5 1 41113 2 2 5 1 41114 3 3 9 1 41115 4 3 25 1 41116 5 4 9 2 41117 6 5 6 1 41118 7 5 7 1 41119 8 6 7 1 41120 9 6 8 1 41121 10 6 10 1 41122 11 7 16 1 41123 12 7 17 1 41124 13 8 9 1 41125 14 8 18 1 41126 15 8 19 1 41127 16 10 11 2 41128 17 10 15 1 41129 18 11 12 1 41130 19 11 20 1 41131 20 12 13 2 41132 21 12 21 1 41133 22 13 14 1 41134 23 13 22 1 41135 24 14 15 2 41136 25 14 23 1 41137 26 15 24 1 41138@<TRIPOS>SUBSTRUCTURE 41139 1 VOFB 1 41140@<TRIPOS>COMMENT 41141COMMENT 2-(2,2-DIBROMO-1-PHENYLCYCLOPROPYL)ETHANOIC ACID (AT -140 D 41142@<TRIPOS>MOLECULE 41143VOFCAU 41144 22 23 1 0 0 41145SMALL 41146USER_CHARGES 41147@<TRIPOS>ATOM 41148 1 BR1 4.7291 1.3233 5.1382 BR 1 UNCH -0.2300 41149 2 CL1 7.3513 -2.5636 6.6476 CL 1 UNCH -0.2273 41150 3 CL2 5.6887 -2.7830 9.0412 CL 1 UNCH -0.2273 41151 4 C1 6.1099 -1.7946 7.6369 C.3 1 UNCH 0.4546 41152 5 C2 5.0943 -0.8315 7.0034 C.3 1 UNCH -0.0630 41153 6 C3 6.2278 -0.3196 7.8808 C.3 1 UNCH -0.2000 41154 7 C4 5.1872 -0.5391 5.5191 C.3 1 UNCH 0.3250 41155 8 C5 3.6605 -0.8338 7.5505 C.2 1 UNCH -0.0320 41156 9 C6 2.8050 -1.9306 7.3337 C.2 1 UNCH -0.1500 41157 10 C7 1.4933 -1.9420 7.8149 C.2 1 UNCH -0.1500 41158 11 C8 1.0019 -0.8489 8.5209 C.2 1 UNCH -0.1500 41159 12 C9 1.8207 0.2535 8.7430 C.2 1 UNCH -0.1500 41160 13 C10 3.1325 0.2592 8.2612 C.2 1 UNCH -0.1500 41161 14 H1 7.0479 0.2140 7.4129 H 1 UNCH 0.1000 41162 15 H2 6.0005 0.0519 8.8738 H 1 UNCH 0.1000 41163 16 H3 6.1946 -0.6496 5.1109 H 1 UNCH 0.0000 41164 17 H4 4.5015 -1.1594 4.9343 H 1 UNCH 0.0000 41165 18 H5 3.1660 -2.7990 6.7857 H 1 UNCH 0.1500 41166 19 H6 0.8576 -2.8058 7.6382 H 1 UNCH 0.1500 41167 20 H7 -0.0181 -0.8551 8.8958 H 1 UNCH 0.1500 41168 21 H8 1.4399 1.1129 9.2888 H 1 UNCH 0.1500 41169 22 H9 3.7476 1.1392 8.4386 H 1 UNCH 0.1500 41170@<TRIPOS>BOND 41171 1 1 7 1 41172 2 2 4 1 41173 3 3 4 1 41174 4 4 5 1 41175 5 4 6 1 41176 6 5 6 1 41177 7 5 7 1 41178 8 5 8 1 41179 9 6 14 1 41180 10 6 15 1 41181 11 7 16 1 41182 12 7 17 1 41183 13 8 9 2 41184 14 8 13 1 41185 15 9 10 1 41186 16 9 18 1 41187 17 10 11 2 41188 18 10 19 1 41189 19 11 12 1 41190 20 11 20 1 41191 21 12 13 2 41192 22 12 21 1 41193 23 13 22 1 41194@<TRIPOS>SUBSTRUCTURE 41195 1 UNCH 1 41196@<TRIPOS>COMMENT 41197COMMENT 2-BROMOMETHYL-1,1-DICHLORO-2-PHENYLCYCLOPROPANE (AT -135 DE 41198@<TRIPOS>MOLECULE 41199VOJGEG 41200 9 8 1 0 0 41201SMALL 41202USER_CHARGES 41203@<TRIPOS>ATOM 41204 1 O3 -2.2179 0.6733 10.0279 O.3 1 VOJG -0.6500 41205 2 O4 -1.8950 2.1831 8.3635 O.2 1 VOJG -0.4500 41206 3 C3 -1.1678 -0.0813 7.9875 C.3 1 VOJG 0.0610 41207 4 C4 -1.7829 0.9887 8.8089 C.2 1 VOJG 1.0390 41208 5 H2 -2.0840 -0.2703 10.2722 H 1 VOJG 0.5000 41209 6 H3 -2.3265 2.7399 9.0550 H 1 VOJG 0.5000 41210 7 H10 -0.8625 0.3265 7.0211 H 1 VOJG 0.0000 41211 8 H11 -0.2933 -0.4827 8.5057 H 1 VOJG 0.0000 41212 9 H12 -1.8924 -0.8842 7.8312 H 1 VOJG 0.0000 41213@<TRIPOS>BOND 41214 1 1 4 1 41215 2 1 5 1 41216 3 2 4 2 41217 4 2 6 1 41218 5 3 4 1 41219 6 3 7 1 41220 7 3 8 1 41221 8 3 9 1 41222@<TRIPOS>SUBSTRUCTURE 41223 1 VOJG 1 41224@<TRIPOS>COMMENT 41225COMMENT ACETACIDINIUM ACETIC ACID TRIFLUOROMETHANESULFONATE (AT -13 41226@<TRIPOS>MOLECULE 41227VOJJIN 41228 20 20 1 0 0 41229SMALL 41230USER_CHARGES 41231@<TRIPOS>ATOM 41232 1 P1 -0.0879 2.7860 9.9440 P 1 VOJJ 0.9362 41233 2 O1 1.1740 3.6081 10.0725 O.2 1 VOJJ -0.9500 41234 3 N1 -1.0556 1.0329 8.0986 N.2 1 VOJJ -0.2100 41235 4 O2 -1.4198 3.4775 9.7162 O.3 1 VOJJ -0.9500 41236 5 N2 -0.2468 -0.9157 9.2910 N.3 1 VOJJ -0.9000 41237 6 C1 -1.2144 -0.2351 8.5435 C.2 1 VOJJ 0.4610 41238 7 C2 -2.3733 -0.9361 8.1697 C.2 1 VOJJ -0.1500 41239 8 C3 -3.3795 -0.3107 7.4434 C.2 1 VOJJ -0.1500 41240 9 C4 -3.2235 1.0184 7.0932 C.2 1 VOJJ -0.1500 41241 10 C5 -2.0517 1.6745 7.4408 C.2 1 VOJJ 0.2110 41242 11 C6 0.1567 1.8192 8.4014 C.3 1 VOJJ 0.4880 41243 12 H1 -0.1786 1.7954 10.9447 H 1 VOJJ -0.0362 41244 13 H3 -2.4988 -1.9755 8.4643 H 1 VOJJ 0.1500 41245 14 H4 -4.2857 -0.8498 7.1772 H 1 VOJJ 0.1500 41246 15 H5 -4.0092 1.5521 6.5650 H 1 VOJJ 0.1500 41247 16 H6 -1.9022 2.7289 7.2164 H 1 VOJJ 0.1500 41248 17 H7 0.5505 -0.3993 9.6404 H 1 VOJJ 0.4000 41249 18 H8 -0.6511 -1.4898 10.0289 H 1 VOJJ 0.4000 41250 19 H13 0.3335 2.5054 7.5651 H 1 VOJJ 0.0000 41251 20 H14 1.0281 1.1647 8.4699 H 1 VOJJ 0.0000 41252@<TRIPOS>BOND 41253 1 1 2 2 41254 2 1 4 1 41255 3 1 11 1 41256 4 1 12 1 41257 5 3 6 2 41258 6 3 10 1 41259 7 3 11 1 41260 8 5 6 am 41261 9 5 17 1 41262 10 5 18 1 41263 11 6 7 1 41264 12 7 8 2 41265 13 7 13 1 41266 14 8 9 1 41267 15 8 14 1 41268 16 9 10 2 41269 17 9 15 1 41270 18 10 16 1 41271 19 11 19 1 41272 20 11 20 1 41273@<TRIPOS>SUBSTRUCTURE 41274 1 VOJJ 1 41275@<TRIPOS>COMMENT 41276COMMENT (1-(2-AMINOPYRIDINIO))METHYLPHOSPHONITE MONOHYDRATE (AT -15 41277@<TRIPOS>MOLECULE 41278VUWXUG 41279 10 9 1 0 0 41280SMALL 41281USER_CHARGES 41282@<TRIPOS>ATOM 41283 1 O1 -1.1326 2.7484 -0.7778 O.3 1 CHGB -0.7120 41284 2 C1 -0.1903 0.7437 0.1965 C.2 1 CHGB 0.6300 41285 3 N1 -0.4738 1.5328 -0.9252 N.3 1 CHGB -0.7180 41286 4 O2 -0.1968 1.0800 1.3793 O.2 1 CHGB -0.5700 41287 5 H1 -0.5916 1.0431 -1.8066 H 1 CHGB 0.3700 41288 6 C1A 0.1903 -0.7437 -0.1965 C.2 1 CHGB 0.6300 41289 7 N1A 0.4738 -1.5328 0.9252 N.3 1 CHGB -0.7180 41290 8 O2A 0.1968 -1.0800 -1.3793 O.2 1 CHGB -0.5700 41291 9 O1A 1.1326 -2.7484 0.7778 O.3 1 CHGB -0.7120 41292 10 H1A 0.5916 -1.0431 1.8066 H 1 CHGB 0.3700 41293@<TRIPOS>BOND 41294 1 1 3 1 41295 2 2 6 1 41296 3 2 4 2 41297 4 2 3 am 41298 5 3 5 1 41299 6 6 8 2 41300 7 6 7 am 41301 8 7 10 1 41302 9 7 9 1 41303@<TRIPOS>SUBSTRUCTURE 41304 1 CHGB 1 41305@<TRIPOS>COMMENT 41306COMMENT AMMONIUM OXALOHYDROXAMATE (changed by TAH to the dianion) 41307@<TRIPOS>MOLECULE 41308VUXGOK 41309 22 23 1 0 0 41310SMALL 41311USER_CHARGES 41312@<TRIPOS>ATOM 41313 1 O1 3.3878 1.4496 8.9814 O.3 1 VUXG -0.2800 41314 2 O2 0.6720 2.9214 7.1889 O.2 1 VUXG -0.5700 41315 3 C1 2.2641 2.2094 8.7807 C.2 1 VUXG 0.0550 41316 4 C2 1.8586 2.7537 9.9851 C.2 1 VUXG 0.0830 41317 5 C3 2.7684 2.3105 10.9796 C.2 1 VUXG 0.0000 41318 6 C4 3.6875 1.5125 10.3081 C.2 1 VUXG 0.1400 41319 7 C5 4.7623 0.8718 10.9212 C.2 1 VUXG -0.1500 41320 8 C6 4.9004 1.0631 12.2999 C.2 1 VUXG -0.1500 41321 9 C7 3.9999 1.8592 13.0124 C.2 1 VUXG -0.1500 41322 10 C8 2.9274 2.4915 12.3666 C.2 1 VUXG -0.1500 41323 11 C9 1.7112 2.3097 7.4479 C.2 1 VUXG 0.5940 41324 12 C10 2.4705 1.6080 6.3484 C.3 1 VUXG 0.0610 41325 13 N1 0.7953 3.5600 10.1755 N.3 1 VUXG -0.8830 41326 14 H1 5.4525 0.2592 10.3543 H 1 VUXG 0.1500 41327 15 H2 5.7245 0.5843 12.8250 H 1 VUXG 0.1500 41328 16 H3 4.1322 1.9932 14.0841 H 1 VUXG 0.1500 41329 17 H4 2.2355 3.1114 12.9279 H 1 VUXG 0.1500 41330 18 H5 1.9694 1.7793 5.3909 H 1 VUXG 0.0000 41331 19 H6 3.4871 2.0054 6.2819 H 1 VUXG 0.0000 41332 20 H7 2.4962 0.5317 6.5392 H 1 VUXG 0.0000 41333 21 H8 0.4271 3.7608 11.0993 H 1 VUXG 0.4000 41334 22 H9 0.1235 3.7108 9.4208 H 1 VUXG 0.4000 41335@<TRIPOS>BOND 41336 1 1 6 1 41337 2 1 3 1 41338 3 2 11 2 41339 4 3 11 1 41340 5 3 4 2 41341 6 4 13 1 41342 7 4 5 1 41343 8 5 10 1 41344 9 5 6 2 41345 10 6 7 1 41346 11 7 14 1 41347 12 7 8 2 41348 13 8 15 1 41349 14 8 9 1 41350 15 9 16 1 41351 16 9 10 2 41352 17 10 17 1 41353 18 11 12 1 41354 19 12 20 1 41355 20 12 19 1 41356 21 12 18 1 41357 22 13 22 1 41358 23 13 21 1 41359@<TRIPOS>SUBSTRUCTURE 41360 1 VUXG 1 41361@<TRIPOS>COMMENT 41362COMMENT 2-ACETYL-3-AMINOBENZOFURAN 41363@<TRIPOS>MOLECULE 41364VUXPUZ 41365 22 23 1 0 0 41366SMALL 41367USER_CHARGES 41368@<TRIPOS>ATOM 41369 1 S1 2.5552 4.3911 3.0667 S.1 1 UNCH 1.3328 41370 2 O1 1.5642 5.0530 3.8817 O.2 1 UNCH -0.6500 41371 3 O2 2.2213 3.2971 2.1826 O.2 1 UNCH -0.6500 41372 4 O3 1.9556 8.2077 0.4116 O.3 1 UNCH -0.0191 41373 5 N1 3.6279 3.7142 4.1762 N.3 1 UNCH -0.9780 41374 6 N2 2.6841 7.7193 1.4827 N.2 1 UNCH -0.4097 41375 7 C1 3.6007 5.5808 2.2207 C.3 1 UNCH 0.2862 41376 8 C2 2.8332 6.4047 1.2571 C.2 1 UNCH 0.1078 41377 9 C3 2.2364 6.0211 0.0258 C.2 1 UNCH 0.0000 41378 10 C4 1.6932 7.1984 -0.4587 C.2 1 UNCH 0.1400 41379 11 C5 0.9944 7.3101 -1.6577 C.2 1 UNCH -0.1500 41380 12 C6 0.8514 6.1345 -2.4015 C.2 1 UNCH -0.1500 41381 13 C7 1.3881 4.9250 -1.9506 C.2 1 UNCH -0.1500 41382 14 C8 2.0876 4.8492 -0.7364 C.2 1 UNCH -0.1500 41383 15 H1 3.3212 3.9393 5.1260 H 1 UNCH 0.4200 41384 16 H2 3.7048 2.7081 4.0112 H 1 UNCH 0.4200 41385 17 H3 4.3857 5.0175 1.7064 H 1 UNCH 0.0000 41386 18 H4 4.0602 6.2050 2.9946 H 1 UNCH 0.0000 41387 19 H5 0.5866 8.2568 -1.9903 H 1 UNCH 0.1500 41388 20 H6 0.3114 6.1624 -3.3461 H 1 UNCH 0.1500 41389 21 H7 1.2577 4.0242 -2.5478 H 1 UNCH 0.1500 41390 22 H8 2.4898 3.8970 -0.4014 H 1 UNCH 0.1500 41391@<TRIPOS>BOND 41392 1 1 2 2 41393 2 1 3 2 41394 3 1 5 1 41395 4 1 7 1 41396 5 4 6 1 41397 6 4 10 1 41398 7 5 15 1 41399 8 5 16 1 41400 9 6 8 2 41401 10 7 8 1 41402 11 7 17 1 41403 12 7 18 1 41404 13 8 9 1 41405 14 9 10 2 41406 15 9 14 1 41407 16 10 11 1 41408 17 11 12 2 41409 18 11 19 1 41410 19 12 13 1 41411 20 12 20 1 41412 21 13 14 2 41413 22 13 21 1 41414 23 14 22 1 41415@<TRIPOS>SUBSTRUCTURE 41416 1 UNCH 1 41417@<TRIPOS>COMMENT 41418COMMENT (1,2-BENZISOXAZOL-3-YL)-METHANESULFONAMIDE (ANTIEPILEPTIC D 41419@<TRIPOS>MOLECULE 41420VUXREL 41421 22 23 1 0 0 41422SMALL 41423USER_CHARGES 41424@<TRIPOS>ATOM 41425 1 O1 1.0321 6.7575 10.8502 O.3 1 UNCH -0.3090 41426 2 C1 0.2029 7.7633 11.2574 C.2 1 UNCH -0.0100 41427 3 C2 -0.9725 7.8177 10.5409 C.2 1 UNCH -0.1630 41428 4 C3 -0.8292 6.7527 9.6297 C.2 1 UNCH -0.0510 41429 5 C4 0.3585 6.1525 9.8393 C.2 1 UNCH 0.1820 41430 6 C5 0.5521 5.0813 8.9553 C.2 1 UNCH -0.1630 41431 7 C6 -0.6071 5.0629 8.1805 C.2 1 UNCH -0.2366 41432 8 N1 -1.4425 6.0899 8.6037 N.3 1 UNCH -0.0544 41433 9 C7 -0.9880 4.1811 7.0997 C.2 1 UNCH 0.8050 41434 10 O2 -2.0427 4.2579 6.4831 O.2 1 UNCH -0.5700 41435 11 O3 -0.0093 3.2635 6.8734 O.3 1 UNCH -0.4300 41436 12 C8 -0.3006 2.3442 5.8158 C.3 1 UNCH 0.2800 41437 13 C9 0.8709 1.3909 5.6817 C.3 1 UNCH 0.0000 41438 14 H1 0.5918 8.3584 12.0730 H 1 UNCH 0.1500 41439 15 H2 -1.7874 8.5144 10.6658 H 1 UNCH 0.1500 41440 16 H3 1.4015 4.4170 8.8834 H 1 UNCH 0.1500 41441 17 H4 -2.3540 6.3209 8.2261 H 1 UNCH 0.2700 41442 18 H5 -0.4407 2.8918 4.8771 H 1 UNCH 0.0000 41443 19 H6 -1.2098 1.7811 6.0544 H 1 UNCH 0.0000 41444 20 H7 1.0372 0.8503 6.6194 H 1 UNCH 0.0000 41445 21 H8 0.6944 0.6658 4.8824 H 1 UNCH 0.0000 41446 22 H9 1.7923 1.9408 5.4636 H 1 UNCH 0.0000 41447@<TRIPOS>BOND 41448 1 1 2 1 41449 2 1 5 1 41450 3 2 3 2 41451 4 2 14 1 41452 5 3 4 1 41453 6 3 15 1 41454 7 4 5 2 41455 8 4 8 1 41456 9 5 6 1 41457 10 6 7 2 41458 11 6 16 1 41459 12 7 8 1 41460 13 7 9 1 41461 14 8 17 1 41462 15 9 10 2 41463 16 9 11 1 41464 17 11 12 1 41465 18 12 13 1 41466 19 12 18 1 41467 20 12 19 1 41468 21 13 20 1 41469 22 13 21 1 41470 23 13 22 1 41471@<TRIPOS>SUBSTRUCTURE 41472 1 UNCH 1 41473@<TRIPOS>COMMENT 41474COMMENT ETHYL 4H-FURO(3,2-B)PYRROLE-5-CARBOXYLATE 41475@<TRIPOS>MOLECULE 41476ZZZIZA01 41477 14 14 1 0 0 41478SMALL 41479USER_CHARGES 41480@<TRIPOS>ATOM 41481 1 C1 3.9227 0.0000 0.4349 C.2 1 ZZZI 0.1380 41482 2 C2 4.3175 1.2197 -0.1192 C.2 1 ZZZI -0.1500 41483 3 N7 3.1171 0.0000 1.5655 N.1 1 ZZZI 0.2320 41484 4 C9 2.4372 0.0000 2.5198 C.1 1 ZZZI -0.3700 41485 5 H2 3.9990 2.1580 0.3279 H 1 ZZZI 0.1500 41486 6 C2F 4.3175 -1.2197 -0.1192 C.2 1 ZZZI -0.1500 41487 7 C2B 5.1270 1.2197 -1.2553 C.2 1 ZZZI -0.1500 41488 8 C2D 5.1270 -1.2197 -1.2553 C.2 1 ZZZI -0.1500 41489 9 H2F 3.9990 -2.1580 0.3279 H 1 ZZZI 0.1500 41490 10 C1D 5.5218 0.0000 -1.8093 C.2 1 ZZZI 0.1380 41491 11 H2B 5.4455 2.1580 -1.7024 H 1 ZZZI 0.1500 41492 12 H2D 5.4455 -2.1580 -1.7024 H 1 ZZZI 0.1500 41493 13 N7D 6.3274 0.0000 -2.9400 N.1 1 ZZZI 0.2320 41494 14 C9D 7.0073 0.0000 -3.8943 C.1 1 ZZZI -0.3700 41495@<TRIPOS>BOND 41496 1 1 6 1 41497 2 1 3 1 41498 3 1 2 2 41499 4 2 7 1 41500 5 2 5 1 41501 6 3 4 3 41502 7 6 9 1 41503 8 6 8 2 41504 9 7 11 1 41505 10 7 10 2 41506 11 8 12 1 41507 12 8 10 1 41508 13 10 13 1 41509 14 13 14 3 41510@<TRIPOS>SUBSTRUCTURE 41511 1 ZZZI 1 41512@<TRIPOS>COMMENT 41513COMMENT P-DI-ISOCYANOBENZENE (CONVENTIONAL REFINEMENT) 41514@<TRIPOS>MOLECULE 41515ZZZMVU10 41516 30 31 1 0 0 41517SMALL 41518USER_CHARGES 41519@<TRIPOS>ATOM 41520 1 S1 1.9957 2.2135 9.6142 S.1 1 UNCH 1.4270 41521 2 S2 3.1102 3.7064 8.6308 S.3 1 UNCH -0.1180 41522 3 S3 4.7595 2.6635 7.9643 S.3 1 UNCH -0.1180 41523 4 S4 3.9263 1.5870 6.3679 S.1 1 UNCH 1.4270 41524 5 O1 1.3916 2.8329 10.7791 O.2 1 UNCH -0.6500 41525 6 O2 2.8219 1.0310 9.7565 O.2 1 UNCH -0.6500 41526 7 O3 2.9176 2.4150 5.7342 O.2 1 UNCH -0.6500 41527 8 O4 3.6076 0.2502 6.8260 O.2 1 UNCH -0.6500 41528 9 C1 0.6688 1.8462 8.4921 C.2 1 UNCH -0.0090 41529 10 C2 0.5635 0.5755 7.9213 C.2 1 UNCH -0.1500 41530 11 C3 -0.4907 0.3000 7.0506 C.2 1 UNCH -0.1500 41531 12 C4 -1.4395 1.2834 6.7667 C.2 1 UNCH -0.1500 41532 13 C5 -1.3430 2.5448 7.3562 C.2 1 UNCH -0.1500 41533 14 C6 -0.2907 2.8298 8.2260 C.2 1 UNCH -0.1500 41534 15 C7 5.2940 1.4506 5.2406 C.2 1 UNCH -0.0090 41535 16 C8 6.1740 0.3694 5.3534 C.2 1 UNCH -0.1500 41536 17 C9 7.2383 0.2569 4.4593 C.2 1 UNCH -0.1500 41537 18 C10 7.4132 1.2127 3.4569 C.2 1 UNCH -0.1500 41538 19 C11 6.5230 2.2818 3.3397 C.2 1 UNCH -0.1500 41539 20 C12 5.4556 2.4029 4.2292 C.2 1 UNCH -0.1500 41540 21 H1 1.2930 -0.2024 8.1390 H 1 UNCH 0.1500 41541 22 H2 -0.5722 -0.6831 6.5928 H 1 UNCH 0.1500 41542 23 H3 -2.2596 1.0636 6.0872 H 1 UNCH 0.1500 41543 24 H4 -2.0914 3.3031 7.1389 H 1 UNCH 0.1500 41544 25 H5 -0.2329 3.8101 8.6934 H 1 UNCH 0.1500 41545 26 H6 6.0387 -0.3859 6.1252 H 1 UNCH 0.1500 41546 27 H7 7.9299 -0.5789 4.5387 H 1 UNCH 0.1500 41547 28 H8 8.2428 1.1198 2.7593 H 1 UNCH 0.1500 41548 29 H9 6.6599 3.0170 2.5499 H 1 UNCH 0.1500 41549 30 H10 4.7608 3.2334 4.1233 H 1 UNCH 0.1500 41550@<TRIPOS>BOND 41551 1 1 2 1 41552 2 1 5 2 41553 3 1 6 2 41554 4 1 9 1 41555 5 2 3 1 41556 6 3 4 1 41557 7 4 7 2 41558 8 4 8 2 41559 9 4 15 1 41560 10 9 10 2 41561 11 9 14 1 41562 12 10 11 1 41563 13 10 21 1 41564 14 11 12 2 41565 15 11 22 1 41566 16 12 13 1 41567 17 12 23 1 41568 18 13 14 2 41569 19 13 24 1 41570 20 14 25 1 41571 21 15 16 2 41572 22 15 20 1 41573 23 16 17 1 41574 24 16 26 1 41575 25 17 18 2 41576 26 17 27 1 41577 27 18 19 1 41578 28 18 28 1 41579 29 19 20 2 41580 30 19 29 1 41581 31 20 30 1 41582@<TRIPOS>SUBSTRUCTURE 41583 1 UNCH 1 41584@<TRIPOS>COMMENT 41585COMMENT BIS(PHENYLSULFONYL)-DISULFANE 41586@<TRIPOS>MOLECULE 41587ZZZVCQ01 41588 12 12 1 0 0 41589SMALL 41590USER_CHARGES 41591@<TRIPOS>ATOM 41592 1 I1 1.2558 -0.8409 7.6954 I 1 ZZZV 0.0360 41593 2 O1 3.9626 -0.5382 5.7373 O.2 1 ZZZV -0.5700 41594 3 O2 0.2026 2.0409 6.3397 O.2 1 ZZZV -0.5700 41595 4 N1 1.9533 0.5023 6.2977 N.3 1 ZZZV -0.1560 41596 5 C1 3.1423 0.3633 5.6295 C.2 1 ZZZV 0.5690 41597 6 C2 3.3212 1.5222 4.6961 C.3 1 ZZZV 0.0610 41598 7 C3 2.0847 2.3703 4.8942 C.3 1 ZZZV 0.0610 41599 8 C4 1.2823 1.6392 5.9275 C.2 1 ZZZV 0.5690 41600 9 H1 4.2294 2.0728 4.9581 H 1 ZZZV 0.0000 41601 10 H2 3.3970 1.1609 3.6664 H 1 ZZZV 0.0000 41602 11 H3 1.5074 2.4570 3.9691 H 1 ZZZV 0.0000 41603 12 H4 2.3398 3.3689 5.2608 H 1 ZZZV 0.0000 41604@<TRIPOS>BOND 41605 1 1 4 1 41606 2 2 5 2 41607 3 3 8 2 41608 4 4 5 am 41609 5 4 8 am 41610 6 5 6 1 41611 7 6 7 1 41612 8 6 9 1 41613 9 6 10 1 41614 10 7 8 1 41615 11 7 11 1 41616 12 7 12 1 41617@<TRIPOS>SUBSTRUCTURE 41618 1 ZZZV 1 41619@<TRIPOS>COMMENT 41620COMMENT N-IODOSUCCINIMIDE (ABSOLUTE CONFIGURATION) 41621@<TRIPOS>MOLECULE 41622AR14A 41623 8 8 1 0 0 41624SMALL 41625USER_CHARGES 41626@<TRIPOS>ATOM 41627 1 O1 -0.0021 0.0000 -0.0072 O.3 1 OXAZ -0.2800 41628 2 C2 0.0006 0.0000 1.3546 C.2 1 OXAZ 0.3281 41629 3 N3 1.1919 0.0000 1.9096 N.2 1 OXAZ -0.5653 41630 4 C4 2.0435 0.0000 0.8341 C.2 1 OXAZ 0.0772 41631 5 C5 1.3209 0.0000 -0.3327 C.2 1 OXAZ -0.0100 41632 6 H6 -0.9644 0.0000 1.8413 H 1 OXAZ 0.1500 41633 7 H7 3.1174 0.0000 0.9569 H 1 OXAZ 0.1500 41634 8 H8 1.5613 0.0000 -1.3853 H 1 OXAZ 0.1500 41635@<TRIPOS>BOND 41636 1 1 5 1 41637 2 1 2 1 41638 3 2 6 1 41639 4 2 3 2 41640 5 3 4 1 41641 6 4 7 1 41642 7 4 5 2 41643 8 5 8 1 41644@<TRIPOS>SUBSTRUCTURE 41645 1 OXAZ 1 41646@<TRIPOS>COMMENT 41647COMMENT OXAZOLE 41648@<TRIPOS>MOLECULE 41649CA04A 41650 7 6 1 0 0 41651SMALL 41652USER_CHARGES 41653@<TRIPOS>ATOM 41654 1 O1 -0.0176 0.0036 0.0008 O.2 1 CA04 -0.5700 41655 2 C2 -0.0131 -0.0003 1.2209 C.2 1 CA04 0.5100 41656 3 C3 1.2674 0.0002 2.0507 C.2 1 CA04 0.7200 41657 4 O4 1.2589 -0.0037 3.2665 O.2 1 CA04 -0.5700 41658 5 O5 2.3882 0.0053 1.3273 O.3 1 CA04 -0.6500 41659 6 H6 3.1210 0.0050 1.9752 H 1 CA04 0.5000 41660 7 H7 -0.9284 -0.0045 1.8327 H 1 CA04 0.0600 41661@<TRIPOS>BOND 41662 1 1 2 2 41663 2 2 7 1 41664 3 2 3 1 41665 4 3 5 1 41666 5 3 4 2 41667 6 5 6 1 41668@<TRIPOS>SUBSTRUCTURE 41669 1 CA04 1 41670@<TRIPOS>COMMENT 41671COMMENT GLYOXYLIC ACID 41672@<TRIPOS>MOLECULE 41673CE05A 41674 9 8 1 0 0 41675SMALL 41676USER_CHARGES 41677@<TRIPOS>ATOM 41678 1 C1 -0.0206 0.0000 -0.0060 C.2 1 CE05 -0.3000 41679 2 C2 0.0319 0.0000 1.3272 C.2 1 CE05 -0.0733 41680 3 O3 1.2500 0.0000 2.0057 O.3 1 CE05 -0.2267 41681 4 C4 1.1701 0.0000 3.3701 C.2 1 CE05 0.6600 41682 5 O5 0.1679 0.0000 4.0687 O.2 1 CE05 -0.5700 41683 6 H6 -0.9739 0.0000 -0.5235 H 1 CE05 0.1500 41684 7 H7 0.8846 0.0000 -0.6038 H 1 CE05 0.1500 41685 8 H8 -0.8518 0.0000 1.9534 H 1 CE05 0.1500 41686 9 H9 2.1963 0.0000 3.7706 H 1 CE05 0.0600 41687@<TRIPOS>BOND 41688 1 1 7 1 41689 2 1 6 1 41690 3 1 2 2 41691 4 2 8 1 41692 5 2 3 1 41693 6 3 4 1 41694 7 4 9 1 41695 8 4 5 2 41696@<TRIPOS>SUBSTRUCTURE 41697 1 CE05 1 41698@<TRIPOS>COMMENT 41699COMMENT VINYL FORMATE 41700@<TRIPOS>MOLECULE 41701CO01A 41702 4 3 1 0 0 41703SMALL 41704USER_CHARGES 41705@<TRIPOS>ATOM 41706 1 C1 0.0000 0.0000 -0.0023 C.2 1 FORM 0.4500 41707 2 O2 0.0000 0.0001 1.2224 O.2 1 FORM -0.5700 41708 3 H3 0.9319 0.0000 -0.5899 H 1 FORM 0.0600 41709 4 H4 -0.9319 -0.0002 -0.5899 H 1 FORM 0.0600 41710@<TRIPOS>BOND 41711 1 1 4 1 41712 2 1 3 1 41713 3 1 2 2 41714@<TRIPOS>SUBSTRUCTURE 41715 1 FORM 1 41716@<TRIPOS>COMMENT 41717COMMENT FORMALDEHYDE 41718@<TRIPOS>MOLECULE 41719CO08A 41720 11 10 1 0 0 41721SMALL 41722USER_CHARGES 41723@<TRIPOS>ATOM 41724 1 C1 -0.0119 0.0038 0.0073 C.2 1 CO08 -0.2882 41725 2 C2 -0.0117 0.0137 1.5062 C.3 1 CO08 0.1992 41726 3 C3 1.3899 -0.0278 2.0871 C.2 1 CO08 0.4490 41727 4 O4 2.4272 0.1702 1.4617 O.2 1 CO08 -0.5700 41728 5 H5 0.5597 0.7887 -0.4868 H 1 CO08 0.1500 41729 6 C4 -0.6487 -0.9042 -0.7438 C.2 1 CO08 -0.3000 41730 7 H8 -0.5556 -0.8495 1.9054 H 1 CO08 0.0000 41731 8 H9 -0.4987 0.9222 1.8745 H 1 CO08 0.0000 41732 9 H10 1.4283 -0.2134 3.1746 H 1 CO08 0.0600 41733 10 H2 -0.5978 -0.8569 -1.8278 H 1 CO08 0.1500 41734 11 H3 -1.2261 -1.7121 -0.3059 H 1 CO08 0.1500 41735@<TRIPOS>BOND 41736 1 1 6 2 41737 2 1 5 1 41738 3 1 2 1 41739 4 2 8 1 41740 5 2 7 1 41741 6 2 3 1 41742 7 3 9 1 41743 8 3 4 2 41744 9 6 11 1 41745 10 6 10 1 41746@<TRIPOS>SUBSTRUCTURE 41747 1 CO08 1 41748@<TRIPOS>COMMENT 41749COMMENT BUT-3-ENEAL C-C-C-C ANTI 41750@<TRIPOS>MOLECULE 41751HL08A 41752 12 12 1 0 0 41753SMALL 41754USER_CHARGES 41755@<TRIPOS>ATOM 41756 1 Cl1 -0.0363 0.0484 -0.0021 CL 1 HL08 -0.2900 41757 2 C3 -0.0160 0.0214 1.7802 C.3 1 HL08 0.2900 41758 3 C2 1.3487 -0.0258 2.5099 C.3 1 HL08 0.0000 41759 4 C4 -0.3507 -1.3025 2.5099 C.3 1 HL08 0.0000 41760 5 C5 0.6435 -0.8565 3.6035 C.3 1 HL08 0.0000 41761 6 H6 2.1297 -0.5820 1.9779 H 1 HL08 0.0000 41762 7 H7 1.7523 0.9384 2.8290 H 1 HL08 0.0000 41763 8 H8 -0.6422 0.8549 2.1248 H 1 HL08 0.0000 41764 9 H9 -1.3891 -1.4217 2.8289 H 1 HL08 0.0000 41765 10 H10 -0.0339 -2.2075 1.9779 H 1 HL08 0.0000 41766 11 H11 0.1885 -0.2508 4.3956 H 1 HL08 0.0000 41767 12 H12 1.2403 -1.6509 4.0580 H 1 HL08 0.0000 41768@<TRIPOS>BOND 41769 1 1 2 1 41770 2 3 2 1 41771 3 3 5 1 41772 4 3 6 1 41773 5 3 7 1 41774 6 2 4 1 41775 7 2 8 1 41776 8 4 5 1 41777 9 4 9 1 41778 10 4 10 1 41779 11 5 11 1 41780 12 5 12 1 41781@<TRIPOS>SUBSTRUCTURE 41782 1 HL08 1 41783@<TRIPOS>COMMENT 41784COMMENT CHLOROCYCLOBUTANE 41785@<TRIPOS>MOLECULE 41786IM02A 41787 8 7 1 0 0 41788SMALL 41789USER_CHARGES 41790@<TRIPOS>ATOM 41791 1 C1 0.0036 -0.0001 0.0016 C.2 1 IM02 0.3300 41792 2 N2 -0.0130 0.0001 1.2844 N.2 1 IM02 -0.6960 41793 3 C3 1.3010 0.0000 1.9196 C.3 1 IM02 0.2460 41794 4 H4 1.3974 -0.8855 2.5553 H 1 IM02 0.0000 41795 5 H5 1.3976 0.8857 2.5551 H 1 IM02 0.0000 41796 6 H6 2.1376 -0.0001 1.2122 H 1 IM02 0.0000 41797 7 H7 0.9244 -0.0003 -0.6061 H 1 IM02 0.0600 41798 8 H8 -0.9472 -0.0001 -0.5549 H 1 IM02 0.0600 41799@<TRIPOS>BOND 41800 1 1 8 1 41801 2 1 7 1 41802 3 1 2 2 41803 4 2 3 1 41804 5 3 6 1 41805 6 3 5 1 41806 7 3 4 1 41807@<TRIPOS>SUBSTRUCTURE 41808 1 IM02 1 41809@<TRIPOS>COMMENT 41810COMMENT N-METHYLFORMALDEHYDEIMINE 41811@<TRIPOS>MOLECULE 41812NC10A 41813 9 8 1 0 0 41814SMALL 41815USER_CHARGES 41816@<TRIPOS>ATOM 41817 1 C1 0.0009 0.0000 0.0015 C.2 1 NC10 0.2800 41818 2 N2 -0.0001 0.0000 1.2845 N.2 1 NC10 -0.1461 41819 3 C3 1.1917 0.0000 2.1487 C.3 1 NC10 0.3461 41820 4 H4 0.9514 0.0000 -0.5523 H 1 NC10 0.0600 41821 5 H5 -0.9590 0.0000 -0.5351 H 1 NC10 0.0600 41822 6 H6 -0.9078 0.0000 1.7623 H 1 NC10 0.4000 41823 7 H7 2.0946 0.0000 1.5328 H 1 NC10 0.0000 41824 8 H8 1.1536 0.8970 2.7705 H 1 NC10 0.0000 41825 9 H9 1.1536 -0.8970 2.7705 H 1 NC10 0.0000 41826@<TRIPOS>BOND 41827 1 1 5 1 41828 2 1 4 1 41829 3 1 2 2 41830 4 2 6 1 41831 5 2 3 1 41832 6 3 9 1 41833 7 3 8 1 41834 8 3 7 1 41835@<TRIPOS>SUBSTRUCTURE 41836 1 NC10 1 41837@<TRIPOS>COMMENT 41838COMMENT N-METHYLFORMALDEHYDEIMINE CATION 41839@<TRIPOS>MOLECULE 41840NC13A 41841 6 5 1 0 0 41842SMALL 41843USER_CHARGES 41844@<TRIPOS>ATOM 41845 1 N1 0.0000 0.0000 -0.0014 N.2 1 NC13 -0.2000 41846 2 C2 0.0000 0.0000 1.2784 C.2 1 NC13 0.2800 41847 3 H3 0.8689 0.0000 -0.5388 H 1 NC13 0.4000 41848 4 H4 0.9573 0.0000 1.8193 H 1 NC13 0.0600 41849 5 H5 -0.9573 0.0000 1.8193 H 1 NC13 0.0600 41850 6 H6 -0.8689 0.0000 -0.5388 H 1 NC13 0.4000 41851@<TRIPOS>BOND 41852 1 1 2 2 41853 2 1 3 1 41854 3 1 6 1 41855 4 2 4 1 41856 5 2 5 1 41857@<TRIPOS>SUBSTRUCTURE 41858 1 NC13 1 41859@<TRIPOS>COMMENT 41860COMMENT FORMALDEHYDEIMINE CATION 41861@<TRIPOS>MOLECULE 41862NH10A 41863 4 3 1 0 0 41864SMALL 41865USER_CHARGES 41866@<TRIPOS>ATOM 41867 1 N1 -0.0014 0.0021 -0.0010 N.3 1 NH3 -1.0800 41868 2 H2 0.0018 -0.0027 1.0179 H 1 NH3 0.3600 41869 3 H3 0.9772 -0.0028 -0.2850 H 1 NH3 0.3600 41870 4 H4 -0.3808 -0.9000 -0.2850 H 1 NH3 0.3600 41871@<TRIPOS>BOND 41872 1 1 4 1 41873 2 1 3 1 41874 3 1 2 1 41875@<TRIPOS>SUBSTRUCTURE 41876 1 NH3 1 41877@<TRIPOS>COMMENT 41878COMMENT AMMONIA 41879@<TRIPOS>MOLECULE 41880NH20A 41881 14 13 1 0 0 41882SMALL 41883USER_CHARGES 41884@<TRIPOS>ATOM 41885 1 C1 0.0060 -0.0315 -0.0137 C.3 1 NH20 0.2560 41886 2 N1 -0.0194 0.0258 1.4765 N.3 1 NH20 -0.1220 41887 3 C3 1.3744 0.0497 2.0383 C.3 1 NH20 0.2560 41888 4 C4 1.3635 -0.0729 3.5496 C.3 1 NH20 0.0000 41889 5 O1 -0.7496 1.0962 1.8928 O.3 1 NH20 -0.7500 41890 6 H2 -0.4485 -0.8660 1.7912 H 1 NH20 0.3600 41891 7 H1 0.5514 -0.9340 -0.2971 H 1 NH20 0.0000 41892 8 H3 -1.0347 -0.0887 -0.3411 H 1 NH20 0.0000 41893 9 H4 0.4919 0.8773 -0.3756 H 1 NH20 0.0000 41894 10 H5 1.8964 -0.8019 1.5909 H 1 NH20 0.0000 41895 11 H6 1.8300 0.9893 1.7098 H 1 NH20 0.0000 41896 12 H7 2.3867 -0.1072 3.9357 H 1 NH20 0.0000 41897 13 H8 0.8530 0.7770 4.0134 H 1 NH20 0.0000 41898 14 H9 0.8450 -0.9844 3.8639 H 1 NH20 0.0000 41899@<TRIPOS>BOND 41900 1 1 2 1 41901 2 1 7 1 41902 3 1 8 1 41903 4 1 9 1 41904 5 2 3 1 41905 6 2 5 1 41906 7 2 6 1 41907 8 3 4 1 41908 9 3 10 1 41909 10 3 11 1 41910 11 4 12 1 41911 12 4 13 1 41912 13 4 14 1 41913@<TRIPOS>SUBSTRUCTURE 41914 1 NH20 1 41915@<TRIPOS>COMMENT 41916COMMENT METHYLETHYLAMINE OXIDE, CNCC ANTI 41917@<TRIPOS>MOLECULE 41918NH22A 41919 11 10 1 0 0 41920SMALL 41921USER_CHARGES 41922@<TRIPOS>ATOM 41923 1 H1 0.0318 -0.0865 -0.0149 H 1 NH22 0.3600 41924 2 N1 -0.0044 -0.0092 1.0196 N.3 1 NH22 -0.2260 41925 3 C3 1.4076 0.0228 1.4990 C.3 1 NH22 0.2560 41926 4 C4 1.4874 -0.0767 3.0072 C.3 1 NH22 0.0000 41927 5 O1 -0.7207 1.0687 1.4115 O.3 1 NH22 -0.7500 41928 6 H2 -0.4226 -0.9061 1.3350 H 1 NH22 0.3600 41929 7 H5 1.8859 -0.8351 1.0178 H 1 NH22 0.0000 41930 8 H6 1.8376 0.9528 1.1160 H 1 NH22 0.0000 41931 9 H7 2.5316 -0.1033 3.3327 H 1 NH22 0.0000 41932 10 H8 1.0022 0.7791 3.4871 H 1 NH22 0.0000 41933 11 H9 0.9906 -0.9839 3.3661 H 1 NH22 0.0000 41934@<TRIPOS>BOND 41935 1 1 2 1 41936 2 2 6 1 41937 3 2 5 1 41938 4 2 3 1 41939 5 3 8 1 41940 6 3 7 1 41941 7 3 4 1 41942 8 4 11 1 41943 9 4 10 1 41944 10 4 9 1 41945@<TRIPOS>SUBSTRUCTURE 41946 1 NH22 1 41947@<TRIPOS>COMMENT 41948COMMENT ETHYLAMINE N-OXIDE ONCC GAUCHE 41949@<TRIPOS>MOLECULE 41950NH23A 41951 11 10 1 0 0 41952SMALL 41953USER_CHARGES 41954@<TRIPOS>ATOM 41955 1 H1 0.0055 -0.0607 -0.0219 H 1 NH23 0.3600 41956 2 N1 0.0059 -0.0144 1.0008 N.3 1 NH23 -0.7300 41957 3 C3 1.3944 0.0115 1.4688 C.3 1 NH23 0.2700 41958 4 C4 1.4803 0.0435 2.9876 C.3 1 NH23 0.0000 41959 5 O1 -0.5115 -1.3260 1.3613 O.3 1 NH23 -0.3000 41960 6 H4 1.9478 -0.8499 1.0771 H 1 NH23 0.0000 41961 7 H5 1.8747 0.9113 1.0691 H 1 NH23 0.0000 41962 8 H6 2.5260 0.1214 3.3025 H 1 NH23 0.0000 41963 9 H7 0.9416 0.9057 3.3949 H 1 NH23 0.0000 41964 10 H8 1.0634 -0.8645 3.4353 H 1 NH23 0.0000 41965 11 H9 -1.3094 -1.0902 1.8740 H 1 NH23 0.4000 41966@<TRIPOS>BOND 41967 1 1 2 1 41968 2 2 3 1 41969 3 2 5 1 41970 4 3 4 1 41971 5 3 6 1 41972 6 3 7 1 41973 7 4 8 1 41974 8 4 9 1 41975 9 4 10 1 41976 10 5 11 1 41977@<TRIPOS>SUBSTRUCTURE 41978 1 NH23 1 41979@<TRIPOS>COMMENT 41980COMMENT ETHYLHYDROXYLAMINE, ONCC GAUCHE 41981@<TRIPOS>MOLECULE 41982OH10A 41983 7 6 1 0 0 41984SMALL 41985USER_CHARGES 41986@<TRIPOS>ATOM 41987 1 C1 -0.0005 0.0000 0.0024 C.2 1 VINL -0.3000 41988 2 C2 0.0007 -0.0001 1.3338 C.2 1 VINL -0.0733 41989 3 O3 1.1621 0.0002 2.0505 O.3 1 VINL -0.5267 41990 4 H4 -0.9287 -0.0003 -0.5573 H 1 VINL 0.1500 41991 5 H5 0.9321 0.0004 -0.5522 H 1 VINL 0.1500 41992 6 H6 -0.8984 -0.0005 1.9363 H 1 VINL 0.1500 41993 7 H7 0.9356 0.0001 2.9972 H 1 VINL 0.4500 41994@<TRIPOS>BOND 41995 1 1 5 1 41996 2 1 4 1 41997 3 1 2 2 41998 4 2 6 1 41999 5 2 3 1 42000 6 3 7 1 42001@<TRIPOS>SUBSTRUCTURE 42002 1 VINL 1 42003@<TRIPOS>COMMENT 42004COMMENT trans-VINYL ALCOHOL 42005@<TRIPOS>MOLECULE 42006SR01A 42007 3 2 1 0 0 42008SMALL 42009USER_CHARGES 42010@<TRIPOS>ATOM 42011 1 S1 -0.0007 0.0000 -0.0007 S.3 1 RS01 -0.3600 42012 2 H2 -0.0007 0.0000 1.3403 H 1 RS01 0.1800 42013 3 H3 1.3380 0.0000 -0.0796 H 1 RS01 0.1800 42014@<TRIPOS>BOND 42015 1 1 2 1 42016 2 1 3 1 42017@<TRIPOS>SUBSTRUCTURE 42018 1 RS01 1 42019@<TRIPOS>COMMENT 42020COMMENT HYDROGEN SULFIDE 42021@<TRIPOS>MOLECULE 42022SR05A 42023 7 6 1 0 0 42024SMALL 42025USER_CHARGES 42026@<TRIPOS>ATOM 42027 1 S1 0.0189 -0.0067 -0.0009 S.3 1 RS02 -0.1800 42028 2 S2 0.0008 0.0577 2.0519 S.3 1 RS02 -0.2300 42029 3 C3 1.7679 0.0031 2.4382 C.3 1 RS02 0.2300 42030 4 H4 0.0205 -1.3362 -0.1825 H 1 RS02 0.1800 42031 5 H5 1.8960 0.0315 3.5238 H 1 RS02 0.0000 42032 6 H6 2.2826 0.8671 2.0093 H 1 RS02 0.0000 42033 7 H7 2.2153 -0.9216 2.0639 H 1 RS02 0.0000 42034@<TRIPOS>BOND 42035 1 1 2 1 42036 2 1 4 1 42037 3 2 3 1 42038 4 3 5 1 42039 5 3 6 1 42040 6 3 7 1 42041@<TRIPOS>SUBSTRUCTURE 42042 1 RS02 1 42043@<TRIPOS>COMMENT 42044COMMENT METHYL HYDROGEN DISULFIDE 42045@<TRIPOS>MOLECULE 42046SR07A 42047 13 13 1 0 0 42048SMALL 42049USER_CHARGES 42050@<TRIPOS>ATOM 42051 1 C1 0.0031 -0.0361 -0.0065 C.2 1 SR07 0.1015 42052 2 C2 -0.0020 -0.0149 1.3912 C.2 1 SR07 -0.1500 42053 3 C3 1.2218 -0.0224 -0.6905 C.2 1 SR07 -0.1500 42054 4 S1 -1.5224 -0.1024 -0.9198 S.3 1 SR07 -0.2815 42055 5 C5 1.2021 0.0305 2.0978 C.2 1 SR07 -0.1500 42056 6 H6 -0.9378 -0.0388 1.9435 H 1 SR07 0.1500 42057 7 C7 2.4252 0.0232 0.0167 C.2 1 SR07 -0.1500 42058 8 H8 1.2443 -0.0467 -1.7774 H 1 SR07 0.1500 42059 9 H9 -2.2278 0.6903 -0.1003 H 1 SR07 0.1800 42060 10 C10 2.4147 0.0509 1.4104 C.2 1 SR07 -0.1500 42061 11 H11 1.1935 0.0466 3.1847 H 1 SR07 0.1500 42062 12 H12 3.3699 0.0352 -0.5209 H 1 SR07 0.1500 42063 13 H13 3.3517 0.0849 1.9605 H 1 SR07 0.1500 42064@<TRIPOS>BOND 42065 1 1 2 1 42066 2 1 3 2 42067 3 1 4 1 42068 4 2 5 2 42069 5 2 6 1 42070 6 3 7 1 42071 7 3 8 1 42072 8 4 9 1 42073 9 5 10 1 42074 10 5 11 1 42075 11 7 10 2 42076 12 7 12 1 42077 13 10 13 1 42078@<TRIPOS>SUBSTRUCTURE 42079 1 SR07 1 42080@<TRIPOS>COMMENT 42081COMMENT THIOPHENOL, NONPLANAR 42082@<TRIPOS>MOLECULE 42083AN05A 42084 5 4 1 0 0 42085SMALL 42086USER_CHARGES 42087@<TRIPOS>ATOM 42088 1 C1 1.3904 -0.3499 0.0002 C.3 1 OA01 -0.0726 42089 2 O1 2.7143 -0.3937 0.0002 O.3 1 OA01 -0.9274 42090 3 H1 0.9014 0.1571 0.8493 H 1 OA01 0.0000 42091 4 H2 0.9014 0.1567 -0.8492 H 1 OA01 0.0000 42092 5 H3 0.8528 -1.3133 0.0004 H 1 OA01 0.0000 42093@<TRIPOS>BOND 42094 1 1 5 1 42095 2 1 4 1 42096 3 1 3 1 42097 4 1 2 1 42098@<TRIPOS>SUBSTRUCTURE 42099 1 OA01 1 42100@<TRIPOS>COMMENT 42101COMMENT METHOXIDE ANION 42102@<TRIPOS>MOLECULE 42103AN06A 42104 5 4 1 0 0 42105SMALL 42106USER_CHARGES 42107@<TRIPOS>ATOM 42108 1 C1 1.3097 -0.3471 0.0002 C.3 1 OA01 0.0500 42109 2 S1 3.1352 -0.4075 0.0002 S.3 1 OA01 -1.0500 42110 3 H1 0.9024 0.1722 0.8754 H 1 OA01 0.0000 42111 4 H2 0.9024 0.1718 -0.8752 H 1 OA01 0.0000 42112 5 H3 0.8523 -1.3432 0.0004 H 1 OA01 0.0000 42113@<TRIPOS>BOND 42114 1 1 5 1 42115 2 1 4 1 42116 3 1 3 1 42117 4 1 2 1 42118@<TRIPOS>SUBSTRUCTURE 42119 1 OA01 1 42120@<TRIPOS>COMMENT 42121COMMENT METHYLSULFIDE ANION 42122@<TRIPOS>MOLECULE 42123AN08A 42124 6 5 1 0 0 42125SMALL 42126USER_CHARGES 42127@<TRIPOS>ATOM 42128 1 S1 1.1297 1.2438 0.0000 S.3 1 AN07 -0.9500 42129 2 C2 0.1656 -0.1794 0.0000 C.2 1 AN07 -0.2000 42130 3 C3 -1.1687 -0.2886 0.0000 C.2 1 AN07 -0.3000 42131 4 H1 0.7219 -1.1153 0.0000 H 1 AN07 0.1500 42132 5 H2 -1.7931 0.5981 0.0000 H 1 AN07 0.1500 42133 6 H3 -1.6471 -1.2590 0.0000 H 1 AN07 0.1500 42134@<TRIPOS>BOND 42135 1 1 2 1 42136 2 2 4 1 42137 3 2 3 2 42138 4 3 6 1 42139 5 3 5 1 42140@<TRIPOS>SUBSTRUCTURE 42141 1 AN07 1 42142@<TRIPOS>COMMENT 42143COMMENT VINYL SULFIDE ANION 42144@<TRIPOS>MOLECULE 42145AN11A 42146 6 6 1 0 0 42147SMALL 42148USER_CHARGES 42149@<TRIPOS>ATOM 42150 1 N1 -2.3322 1.9196 -0.0002 N.3 1 AN11 -0.2500 42151 2 N2 -1.0067 2.2029 -0.0001 N.2 1 AN11 -0.5875 42152 3 C3 -0.4223 0.9903 0.0001 C.2 1 AN11 0.5250 42153 4 N4 -1.2953 -0.0344 0.0001 N.2 1 AN11 -0.5875 42154 5 N3 -2.5055 0.5760 -0.0001 N.2 1 AN11 -0.2500 42155 6 H1 0.6477 0.8523 0.0003 H 1 AN11 0.1500 42156@<TRIPOS>BOND 42157 1 1 5 1 42158 2 1 2 1 42159 3 2 3 2 42160 4 3 6 1 42161 5 3 4 am 42162 6 4 5 2 42163@<TRIPOS>SUBSTRUCTURE 42164 1 AN11 1 42165@<TRIPOS>COMMENT 42166COMMENT TETRAZOLE ANION 42167@<TRIPOS>MOLECULE 42168AN12A 42169 7 6 1 0 0 42170SMALL 42171USER_CHARGES 42172@<TRIPOS>ATOM 42173 1 C1 -1.5750 0.5810 0.0001 C.2 1 AN12 -0.3500 42174 2 C2 -2.9139 0.5574 -0.0001 C.2 1 AN12 -0.3000 42175 3 N1 -0.7297 -0.4647 0.0002 N.3 1 AN12 -0.9500 42176 4 H1 0.2197 -0.0740 0.0004 H 1 AN12 0.1500 42177 5 H2 -1.1544 1.5900 0.0002 H 1 AN12 0.1500 42178 6 H3 -3.4349 -0.3932 -0.0002 H 1 AN12 0.1500 42179 7 H4 -3.4919 1.4714 -0.0001 H 1 AN12 0.1500 42180@<TRIPOS>BOND 42181 1 1 5 1 42182 2 1 3 1 42183 3 1 2 2 42184 4 2 7 1 42185 5 2 6 1 42186 6 3 4 1 42187@<TRIPOS>SUBSTRUCTURE 42188 1 AN12 1 42189@<TRIPOS>COMMENT 42190COMMENT DEPROTONATED VINYLAMINE ANION 42191@<TRIPOS>MOLECULE 42192HL11A 42193 9 9 1 0 0 42194SMALL 42195USER_CHARGES 42196@<TRIPOS>ATOM 42197 1 F1 0.0393 0.0087 0.6979 F 1 HL17 -0.2317 42198 2 C2 -0.9321 0.1111 -0.2794 C.3 1 HL17 0.1317 42199 3 C3 -2.0857 1.0213 -0.0041 C.3 1 HL17 -0.2000 42200 4 C4 -2.2744 -0.4715 0.0271 C.3 1 HL17 -0.2000 42201 5 H1 -0.5102 0.0371 -1.2696 H 1 HL17 0.1000 42202 6 H2 -2.0846 1.5550 0.9384 H 1 HL17 0.1000 42203 7 H3 -2.5052 1.5717 -0.8366 H 1 HL17 0.1000 42204 8 H4 -2.4011 -0.9495 0.9908 H 1 HL17 0.1000 42205 9 H5 -2.8219 -0.9341 -0.7842 H 1 HL17 0.1000 42206@<TRIPOS>BOND 42207 1 1 2 1 42208 2 2 5 1 42209 3 2 4 1 42210 4 2 3 1 42211 5 3 7 1 42212 6 3 6 1 42213 7 3 4 1 42214 8 4 9 1 42215 9 4 8 1 42216@<TRIPOS>SUBSTRUCTURE 42217 1 HL17 1 42218@<TRIPOS>COMMENT 42219COMMENT CYCLOPROPYL FLUORIDE 42220@<TRIPOS>MOLECULE 42221HL13A 42222 6 5 1 0 0 42223SMALL 42224USER_CHARGES 42225@<TRIPOS>ATOM 42226 1 F1 -1.6503 -1.1206 0.0002 F 1 HL13 -0.1495 42227 2 C2 -0.3926 -0.6449 0.0001 C.2 1 HL13 -0.0005 42228 3 C3 0.6570 -1.4623 0.0000 C.2 1 HL13 -0.3000 42229 4 H1 -0.3765 0.4353 0.0000 H 1 HL13 0.1500 42230 5 H2 0.5150 -2.5373 0.0001 H 1 HL13 0.1500 42231 6 H3 1.6685 -1.0737 -0.0001 H 1 HL13 0.1500 42232@<TRIPOS>BOND 42233 1 1 2 1 42234 2 2 4 1 42235 3 2 3 2 42236 4 3 6 1 42237 5 3 5 1 42238@<TRIPOS>SUBSTRUCTURE 42239 1 HL13 1 42240@<TRIPOS>COMMENT 42241COMMENT VINYL FLUORIDE 42242@<TRIPOS>MOLECULE 42243NO03A 42244 6 5 1 0 0 42245SMALL 42246USER_CHARGES 42247@<TRIPOS>ATOM 42248 1 C1 -2.3486 -0.5026 0.1850 C.3 1 NO01 0.3332 42249 2 N1 -0.8698 -0.5122 0.1009 N.2 1 NO01 -0.1714 42250 3 O1 -0.3912 0.6249 0.1762 O.2 1 NO01 -0.1618 42251 4 H1 -2.6368 -1.1077 1.0468 H 1 NO01 0.0000 42252 5 H2 -2.7238 0.5174 0.2977 H 1 NO01 0.0000 42253 6 H3 -2.7369 -0.9478 -0.7332 H 1 NO01 0.0000 42254@<TRIPOS>BOND 42255 1 1 6 1 42256 2 1 5 1 42257 3 1 4 1 42258 4 1 2 1 42259 5 2 3 2 42260@<TRIPOS>SUBSTRUCTURE 42261 1 NO01 1 42262@<TRIPOS>COMMENT 42263COMMENT NITROSOMETHANE 42264@<TRIPOS>MOLECULE 42265NX02A 42266 11 10 1 0 0 42267SMALL 42268USER_CHARGES 42269@<TRIPOS>ATOM 42270 1 C1 -3.2273 1.9098 -0.0002 C.3 1 NX02 0.0610 42271 2 C2 -2.4844 0.6163 0.0001 C.2 1 NX02 -0.1086 42272 3 N2 -1.1653 0.6307 0.0001 N.1 1 NX02 0.3566 42273 4 N1 -0.0252 0.6432 0.0002 N.2 1 NX02 -0.3700 42274 5 C5 -3.1988 -0.6932 0.0002 C.3 1 NX02 0.0610 42275 6 H1 -3.8608 1.9616 0.8894 H 1 NX02 0.0000 42276 7 H2 -2.5407 2.7607 -0.0003 H 1 NX02 0.0000 42277 8 H3 -3.8607 1.9613 -0.8899 H 1 NX02 0.0000 42278 9 H4 -3.8309 -0.7589 -0.8895 H 1 NX02 0.0000 42279 10 H5 -2.4937 -1.5288 0.0004 H 1 NX02 0.0000 42280 11 H6 -3.8310 -0.7586 0.8899 H 1 NX02 0.0000 42281@<TRIPOS>BOND 42282 1 1 8 1 42283 2 1 7 1 42284 3 1 6 1 42285 4 1 2 1 42286 5 2 5 1 42287 6 2 3 2 42288 7 3 4 2 42289 8 5 11 1 42290 9 5 10 1 42291 10 5 9 1 42292@<TRIPOS>SUBSTRUCTURE 42293 1 NX02 1 42294@<TRIPOS>COMMENT 42295COMMENT DIMETHYLDIAZOMETHANE 42296@<TRIPOS>MOLECULE 42297OC02A 42298 11 10 1 0 0 42299SMALL 42300USER_CHARGES 42301@<TRIPOS>ATOM 42302 1 C1 -2.7182 2.4471 0.3061 C.3 1 OC02 0.0610 42303 2 C2 -1.9212 1.1982 0.4956 C.2 1 OC02 0.8280 42304 3 O1 -0.7339 1.2450 0.9980 O.2 1 OC02 -0.4500 42305 4 C4 -2.4779 -0.1311 0.1091 C.3 1 OC02 0.0610 42306 5 H1 -0.4361 2.1582 1.2281 H 1 OC02 0.5000 42307 6 H2 -3.6477 2.3706 0.8760 H 1 OC02 0.0000 42308 7 H3 -2.1530 3.3182 0.6432 H 1 OC02 0.0000 42309 8 H4 -2.9659 2.5585 -0.7526 H 1 OC02 0.0000 42310 9 H5 -2.7139 -0.1283 -0.9580 H 1 OC02 0.0000 42311 10 H6 -1.7493 -0.9159 0.3235 H 1 OC02 0.0000 42312 11 H7 -3.3962 -0.3165 0.6719 H 1 OC02 0.0000 42313@<TRIPOS>BOND 42314 1 1 8 1 42315 2 1 7 1 42316 3 1 6 1 42317 4 1 2 1 42318 5 2 4 1 42319 6 2 3 2 42320 7 3 5 1 42321 8 4 11 1 42322 9 4 10 1 42323 10 4 9 1 42324@<TRIPOS>SUBSTRUCTURE 42325 1 OC02 1 42326@<TRIPOS>COMMENT 42327COMMENT PROTONATED ACETONE 42328@<TRIPOS>MOLECULE 42329PO02A 42330 5 4 1 0 0 42331SMALL 42332USER_CHARGES 42333@<TRIPOS>ATOM 42334 1 P1 -0.0819 -0.2172 -0.0001 P 1 PO01 0.8086 42335 2 O1 -0.0657 1.2929 0.0000 O.2 1 PO01 -0.7000 42336 3 H1 -0.7143 -0.8636 1.0830 H 1 PO01 -0.0362 42337 4 H2 -0.7143 -0.8634 -1.0833 H 1 PO01 -0.0362 42338 5 H3 1.1617 -0.8837 -0.0002 H 1 PO01 -0.0362 42339@<TRIPOS>BOND 42340 1 1 5 1 42341 2 1 4 1 42342 3 1 3 1 42343 4 1 2 2 42344@<TRIPOS>SUBSTRUCTURE 42345 1 PO01 1 42346@<TRIPOS>COMMENT 42347COMMENT PHOSPHINE OXIDE 42348@<TRIPOS>MOLECULE 42349PO05A 42350 13 12 1 0 0 42351SMALL 42352USER_CHARGES 42353@<TRIPOS>ATOM 42354 1 C4 0.0120 0.0057 -0.0026 C.3 1 PHNS 0.3557 42355 2 N1 0.0175 -0.0406 1.4481 N.3 1 PHNS -1.1137 42356 3 P1 1.5455 -0.0089 2.2629 P 1 PHNS 1.2380 42357 4 O1 2.3723 1.0873 1.6528 O.2 1 PHNS -0.9500 42358 5 O2 1.2028 -0.0935 3.7246 O.3 1 PHNS -0.9500 42359 6 C11 2.2490 -1.6026 1.7745 C.3 1 PHNS 0.0000 42360 7 H1 -0.6171 -0.6828 1.9155 H 1 PHNS 0.4200 42361 8 HC8 0.6806 0.7846 -0.3758 H 1 PHNS 0.0000 42362 9 HC9 0.3149 -0.9601 -0.4141 H 1 PHNS 0.0000 42363 10 HC10 -1.0009 0.2222 -0.3527 H 1 PHNS 0.0000 42364 11 HC11 1.5752 -2.4181 2.0514 H 1 PHNS 0.0000 42365 12 HC12 2.4209 -1.6368 0.6955 H 1 PHNS 0.0000 42366 13 HC13 3.2061 -1.7516 2.2820 H 1 PHNS 0.0000 42367@<TRIPOS>BOND 42368 1 1 10 1 42369 2 1 9 1 42370 3 1 8 1 42371 4 1 2 1 42372 5 2 3 1 42373 6 2 7 1 42374 7 3 4 2 42375 8 3 5 1 42376 9 3 6 1 42377 10 6 13 1 42378 11 6 12 1 42379 12 6 11 1 42380@<TRIPOS>SUBSTRUCTURE 42381 1 PHNS 1 42382@<TRIPOS>COMMENT 42383COMMENT METHYL-NHPO2-METHYL ANION, CPNH GAUCHE 42384@<TRIPOS>MOLECULE 42385PR01A 42386 4 3 1 0 0 42387SMALL 42388USER_CHARGES 42389@<TRIPOS>ATOM 42390 1 P1 -0.0003 -0.0003 -0.0003 P 1 PR01 -0.2880 42391 2 H2 0.0020 0.0022 1.4147 H 1 PR01 0.0960 42392 3 H3 1.4102 0.0022 -0.1129 H 1 PR01 0.0960 42393 4 H4 -0.1225 1.4049 -0.1129 H 1 PR01 0.0960 42394@<TRIPOS>BOND 42395 1 1 2 1 42396 2 1 3 1 42397 3 1 4 1 42398@<TRIPOS>SUBSTRUCTURE 42399 1 PR01 1 42400@<TRIPOS>COMMENT 42401COMMENT PHOSPHINE 42402@<TRIPOS>MOLECULE 42403PR02A 42404 7 6 1 0 0 42405SMALL 42406USER_CHARGES 42407@<TRIPOS>ATOM 42408 1 C1 -2.5373 0.3664 0.0169 C.3 1 PR02 0.1669 42409 2 P1 -0.7617 0.5374 0.4447 P 1 PR02 -0.3589 42410 3 H1 -0.4352 1.5216 -0.5181 H 1 PR02 0.0960 42411 4 H2 -0.2844 -0.5586 -0.3125 H 1 PR02 0.0960 42412 5 H3 -2.6632 0.2505 -1.0632 H 1 PR02 0.0000 42413 6 H4 -2.9672 -0.5095 0.5104 H 1 PR02 0.0000 42414 7 H5 -3.0949 1.2511 0.3364 H 1 PR02 0.0000 42415@<TRIPOS>BOND 42416 1 1 2 1 42417 2 1 5 1 42418 3 1 6 1 42419 4 1 7 1 42420 5 2 3 1 42421 6 2 4 1 42422@<TRIPOS>SUBSTRUCTURE 42423 1 PR02 1 42424@<TRIPOS>COMMENT 42425COMMENT METHYLPHOSPHINE 42426@<TRIPOS>MOLECULE 42427PR03A 42428 7 6 1 0 0 42429SMALL 42430USER_CHARGES 42431@<TRIPOS>ATOM 42432 1 C1 -2.5744 0.3212 0.0331 C.3 1 PR02 0.1669 42433 2 P1 -0.8167 0.3610 0.5598 P 1 PR02 -0.0517 42434 3 CL1 -0.1344 1.9820 -0.5888 CL 1 PR02 -0.2112 42435 4 H2 -0.3475 -0.6703 -0.2878 H 1 PR02 0.0960 42436 5 H3 -2.6620 0.3166 -1.0573 H 1 PR02 0.0000 42437 6 H4 -3.0608 -0.5807 0.4156 H 1 PR02 0.0000 42438 7 H5 -3.1141 1.1898 0.4210 H 1 PR02 0.0000 42439@<TRIPOS>BOND 42440 1 1 7 1 42441 2 1 6 1 42442 3 1 5 1 42443 4 1 2 1 42444 5 2 4 1 42445 6 2 3 1 42446@<TRIPOS>SUBSTRUCTURE 42447 1 PR02 1 42448@<TRIPOS>COMMENT 42449COMMENT METHYLCHLOROPHOSPHINE 42450@<TRIPOS>MOLECULE 42451PR04A 42452 11 10 1 0 0 42453SMALL 42454USER_CHARGES 42455@<TRIPOS>ATOM 42456 1 C1 -2.6544 2.3975 0.3126 C.3 1 PR04 0.0610 42457 2 C2 -1.8499 1.1289 0.5496 C.2 1 PR04 0.1254 42458 3 P1 -0.2598 1.1239 1.2898 P 1 PR04 -0.3432 42459 4 C4 -2.5328 -0.1517 0.0926 C.3 1 PR04 0.0610 42460 5 H1 -0.1645 2.5299 1.4868 H 1 PR04 0.0958 42461 6 H2 -3.6053 2.3240 0.8483 H 1 PR04 0.0000 42462 7 H3 -2.1221 3.2875 0.6571 H 1 PR04 0.0000 42463 8 H4 -2.8572 2.4983 -0.7576 H 1 PR04 0.0000 42464 9 H5 -2.7335 -0.0878 -0.9809 H 1 PR04 0.0000 42465 10 H6 -1.9126 -1.0309 0.2860 H 1 PR04 0.0000 42466 11 H7 -3.4817 -0.2622 0.6254 H 1 PR04 0.0000 42467@<TRIPOS>BOND 42468 1 1 8 1 42469 2 1 7 1 42470 3 1 6 1 42471 4 1 2 1 42472 5 2 4 1 42473 6 2 3 2 42474 7 3 5 1 42475 8 4 11 1 42476 9 4 10 1 42477 10 4 9 1 42478@<TRIPOS>SUBSTRUCTURE 42479 1 PR04 1 42480@<TRIPOS>COMMENT 42481COMMENT (CH3)2C=PH 42482@<TRIPOS>MOLECULE 42483SI02A 42484 8 7 1 0 0 42485SMALL 42486USER_CHARGES 42487@<TRIPOS>ATOM 42488 1 SI1 -0.5924 0.4082 0.0003 SI 1 SI01 0.6805 42489 2 C1 -0.5929 2.2526 0.0003 C.3 1 SI01 -0.0805 42490 3 H2 0.1037 -0.1082 -1.2054 H 1 SI01 -0.2000 42491 4 H3 0.1039 -0.1082 1.2059 H 1 SI01 -0.2000 42492 5 H4 -1.9844 -0.1087 0.0004 H 1 SI01 -0.2000 42493 6 H1 -1.1032 2.6481 -0.8833 H 1 SI01 0.0000 42494 7 H5 -1.1031 2.6481 0.8839 H 1 SI01 0.0000 42495 8 H6 0.4272 2.6485 0.0002 H 1 SI01 0.0000 42496@<TRIPOS>BOND 42497 1 1 5 1 42498 2 1 4 1 42499 3 1 3 1 42500 4 1 2 1 42501 5 2 8 1 42502 6 2 7 1 42503 7 2 6 1 42504@<TRIPOS>SUBSTRUCTURE 42505 1 SI01 1 42506@<TRIPOS>COMMENT 42507COMMENT METHYLSILANE 42508@<TRIPOS>MOLECULE 42509SI03A 42510 9 8 1 0 0 42511SMALL 42512USER_CHARGES 42513@<TRIPOS>ATOM 42514 1 SI1 -0.6158 0.4454 0.0281 SI 1 SI01 0.7779 42515 2 C1 -0.6148 2.2915 0.0378 C.3 1 SI01 -0.0805 42516 3 O1 0.1525 -0.1941 -1.2967 O.3 1 SI01 -0.6974 42517 4 H3 0.0381 -0.0740 1.2506 H 1 SI01 -0.2000 42518 5 H4 -2.0128 -0.0440 -0.0047 H 1 SI01 -0.2000 42519 6 H1 -1.1072 2.6919 -0.8537 H 1 SI01 0.0000 42520 7 H5 -1.1425 2.6819 0.9133 H 1 SI01 0.0000 42521 8 H6 0.4055 2.6863 0.0605 H 1 SI01 0.0000 42522 9 H2 -0.3284 -0.1377 -2.1369 H 1 SI01 0.4000 42523@<TRIPOS>BOND 42524 1 1 5 1 42525 2 1 4 1 42526 3 1 3 1 42527 4 1 2 1 42528 5 2 8 1 42529 6 2 7 1 42530 7 2 6 1 42531 8 3 9 1 42532@<TRIPOS>SUBSTRUCTURE 42533 1 SI01 1 42534@<TRIPOS>COMMENT 42535COMMENT METHYL HYDROXYL SILANE 42536@<TRIPOS>MOLECULE 42537SO07A 42538 22 22 1 0 0 42539SMALL 42540USER_CHARGES 42541@<TRIPOS>ATOM 42542 1 C1 -0.0024 0.0850 0.0247 C.2 1 SO07 -0.1500 42543 2 C2 0.0171 -0.0497 1.4118 C.2 1 SO07 -0.1500 42544 3 C3 1.2360 -0.1090 2.0897 C.2 1 SO07 -0.1500 42545 4 C4 2.4442 -0.0286 1.3824 C.2 1 SO07 0.0862 42546 5 C5 2.4172 0.0961 -0.0140 C.2 1 SO07 -0.1500 42547 6 C6 1.1943 0.1537 -0.6879 C.2 1 SO07 -0.1500 42548 7 C7 3.7149 -0.0741 2.1582 C.2 1 SO07 0.7201 42549 8 N1 4.8276 0.4973 1.5296 N.3 1 SO07 -0.7943 42550 9 S1 6.3811 0.4296 2.1022 S.1 1 SO07 1.3328 42551 10 O1 7.1379 1.2724 1.1983 O.2 1 SO07 -0.6500 42552 11 O2 6.7497 -0.9518 2.3067 O.2 1 SO07 -0.6500 42553 12 C13 6.2892 1.2718 3.6706 C.3 1 SO07 0.1052 42554 13 H1 4.7365 1.0966 0.7162 H 1 SO07 0.4200 42555 14 O3 3.7518 -0.5345 3.2878 O.2 1 SO07 -0.5700 42556 15 H2 -0.9526 0.1260 -0.5032 H 1 SO07 0.1500 42557 16 H3 -0.9166 -0.1127 1.9660 H 1 SO07 0.1500 42558 17 H4 1.2385 -0.2182 3.1731 H 1 SO07 0.1500 42559 18 H5 3.3305 0.1140 -0.6020 H 1 SO07 0.1500 42560 19 H6 1.1735 0.2411 -1.7721 H 1 SO07 0.1500 42561 20 H7 5.7158 0.6724 4.3776 H 1 SO07 0.0000 42562 21 H8 7.3097 1.3940 4.0411 H 1 SO07 0.0000 42563 22 H9 5.8337 2.2522 3.5196 H 1 SO07 0.0000 42564@<TRIPOS>BOND 42565 1 1 2 2 42566 2 1 6 1 42567 3 1 15 1 42568 4 2 3 1 42569 5 2 16 1 42570 6 3 4 2 42571 7 3 17 1 42572 8 4 5 1 42573 9 4 7 1 42574 10 5 6 2 42575 11 5 18 1 42576 12 6 19 1 42577 13 7 8 am 42578 14 7 14 2 42579 15 8 9 1 42580 16 8 13 1 42581 17 9 10 2 42582 18 9 11 2 42583 19 9 12 1 42584 20 12 20 1 42585 21 12 21 1 42586 22 12 22 1 42587@<TRIPOS>SUBSTRUCTURE 42588 1 SO07 1 42589@<TRIPOS>COMMENT 42590COMMENT PHENYL-C(=O)-NHSO2-METHYL, CSNC G 42591@<TRIPOS>MOLECULE 42592SO12A 42593 7 6 1 0 0 42594SMALL 42595USER_CHARGES 42596@<TRIPOS>ATOM 42597 1 S1 0.0034 0.0000 0.0027 S.1 1 SULF 1.6674 42598 2 O2 0.0100 0.0074 1.6069 O.3 1 SULF -0.6837 42599 3 O3 1.5762 -0.0073 -0.3127 O.3 1 SULF -0.6837 42600 4 O4 -0.5074 -1.2711 -0.4434 O.2 1 SULF -0.6500 42601 5 O5 -0.5363 1.2710 -0.4082 O.2 1 SULF -0.6500 42602 6 H6 0.0787 0.9424 1.8912 H 1 SULF 0.5000 42603 7 H7 1.8686 -0.9423 -0.3023 H 1 SULF 0.5000 42604@<TRIPOS>BOND 42605 1 1 5 2 42606 2 1 4 2 42607 3 1 3 1 42608 4 1 2 1 42609 5 2 6 1 42610 6 3 7 1 42611@<TRIPOS>SUBSTRUCTURE 42612 1 SULF 1 42613@<TRIPOS>COMMENT 42614COMMENT SULFURIC ACID, C2 42615@<TRIPOS>MOLECULE 42616SO15A 42617 12 11 1 0 0 42618SMALL 42619USER_CHARGES 42620@<TRIPOS>ATOM 42621 1 C2 -2.7851 -0.6573 0.7335 C.3 1 SO14 0.1052 42622 2 S1 -1.5409 -0.6186 2.0068 S.1 1 SO14 0.7349 42623 3 O2 -0.4923 -1.4902 1.4840 O.2 1 SO14 -0.6500 42624 4 O1 -2.2449 -1.1169 3.1852 O.2 1 SO14 -0.6500 42625 5 N1 -1.2136 0.9410 2.0018 N.3 1 SO14 -0.4901 42626 6 C1 -0.1910 1.2925 2.9782 C.3 1 SO14 -0.0500 42627 7 H2 -3.1202 -1.6907 0.6150 H 1 SO14 0.0000 42628 8 H3 -3.6288 -0.0311 1.0327 H 1 SO14 0.0000 42629 9 H4 -2.3534 -0.3027 -0.2053 H 1 SO14 0.0000 42630 10 H1 0.7670 0.7937 2.7891 H 1 SO14 0.0000 42631 11 H5 0.0127 2.3692 2.9518 H 1 SO14 0.0000 42632 12 H6 -0.4885 1.0611 4.0078 H 1 SO14 0.0000 42633@<TRIPOS>BOND 42634 1 1 9 1 42635 2 1 8 1 42636 3 1 7 1 42637 4 1 2 1 42638 5 2 5 1 42639 6 2 4 2 42640 7 2 3 2 42641 8 5 6 1 42642 9 6 12 1 42643 10 6 11 1 42644 11 6 10 1 42645@<TRIPOS>SUBSTRUCTURE 42646 1 SO14 1 42647@<TRIPOS>COMMENT 42648COMMENT METHYL-SO2-NH(-)-METHYL ANION 42649@<TRIPOS>MOLECULE 42650SO16A 42651 11 10 1 0 0 42652SMALL 42653USER_CHARGES 42654@<TRIPOS>ATOM 42655 1 C1 -2.5543 1.1987 -0.0673 C.3 1 SO16 0.0610 42656 2 C2 -1.6194 0.0284 -0.1580 C.2 1 SO16 0.1970 42657 3 S1 -0.0087 0.2364 -0.3895 S.1 1 SO16 0.1810 42658 4 O1 0.4159 1.6599 -0.4968 O.2 1 SO16 -0.5000 42659 5 C5 -2.1749 -1.3600 -0.0336 C.3 1 SO16 0.0610 42660 6 H1 -3.0618 1.1738 0.9016 H 1 SO16 0.0000 42661 7 H2 -2.0458 2.1598 -0.1707 H 1 SO16 0.0000 42662 8 H3 -3.3068 1.1144 -0.8569 H 1 SO16 0.0000 42663 9 H4 -2.9151 -1.5210 -0.8229 H 1 SO16 0.0000 42664 10 H5 -1.3998 -2.1269 -0.1157 H 1 SO16 0.0000 42665 11 H6 -2.6699 -1.4615 0.9366 H 1 SO16 0.0000 42666@<TRIPOS>BOND 42667 1 1 8 1 42668 2 1 7 1 42669 3 1 6 1 42670 4 1 2 1 42671 5 2 5 1 42672 6 2 3 2 42673 7 3 4 2 42674 8 5 11 1 42675 9 5 10 1 42676 10 5 9 1 42677@<TRIPOS>SUBSTRUCTURE 42678 1 SO16 1 42679@<TRIPOS>COMMENT 42680COMMENT (CH3)2C=S=O 42681@<TRIPOS>MOLECULE 42682SO18A 42683 7 6 1 0 0 42684SMALL 42685USER_CHARGES 42686@<TRIPOS>ATOM 42687 1 H2 -2.3136 0.8190 -0.0157 H 1 SO16 0.0000 42688 2 C2 -1.5827 0.0283 -0.2042 C.3 1 SO16 0.0877 42689 3 S1 -0.0797 0.4009 0.7813 S.1 1 SO16 0.2123 42690 4 O1 0.3257 1.7274 0.1836 O.2 1 SO16 -0.6000 42691 5 H1 -2.0042 -0.9282 0.1154 H 1 SO16 0.0000 42692 6 S2 1.0637 -1.1910 0.2121 S.2 1 SO16 -0.7000 42693 7 H7 -1.3421 0.0060 -1.2704 H 1 SO16 0.0000 42694@<TRIPOS>BOND 42695 1 1 2 1 42696 2 2 7 1 42697 3 2 3 1 42698 4 2 5 1 42699 5 3 4 2 42700 6 3 6 2 42701@<TRIPOS>SUBSTRUCTURE 42702 1 SO16 1 42703@<TRIPOS>COMMENT 42704COMMENT METHYLTHIOSULFINATE ANION 42705@<TRIPOS>MOLECULE 42706BRMW1 42707 4 2 1 0 0 42708SMALL 42709USER_CHARGES 42710@<TRIPOS>ATOM 42711 1 O2 -2.4840 1.0537 4.4872 O.3 1 NAPW -0.8600 42712 2 H3 -2.2908 1.7885 3.8669 H 1 NAPW 0.4300 42713 3 H4 -1.6618 0.5568 4.2896 H 1 NAPW 0.4300 42714 4 BR1 0.0690 1.6518 2.4310 BR 1 NAPW -1.0000 42715@<TRIPOS>BOND 42716 1 1 3 1 42717 2 1 2 1 42718@<TRIPOS>SUBSTRUCTURE 42719 1 NAPW 1 42720@<TRIPOS>COMMENT 42721COMMENT OH2 ... BR- DIMER 42722@<TRIPOS>MOLECULE 42723CA2PW3 42724 10 6 1 0 0 42725SMALL 42726USER_CHARGES 42727@<TRIPOS>ATOM 42728 1 O2 -1.9504 -0.6883 4.1275 O.3 1 NAPW -0.8600 42729 2 H3 -2.5306 -1.0551 3.4072 H 1 NAPW 0.4300 42730 3 H4 -2.5616 -0.9449 4.8694 H 1 NAPW 0.4300 42731 4 O3 0.4887 2.1549 5.5051 O.3 1 NAPW -0.8600 42732 5 H6 1.2864 2.4282 6.0333 H 1 NAPW 0.4300 42733 6 H5 -0.0770 2.9175 5.8026 H 1 NAPW 0.4300 42734 7 O4 1.7351 -0.3269 2.6384 O.3 1 NAPW -0.8600 42735 8 H8 2.3990 0.1645 2.0836 H 1 NAPW 0.4300 42736 9 H7 2.0307 -1.2308 2.3459 H 1 NAPW 0.4300 42737 10 CA1 0.0911 0.3799 4.0903 CA 1 NAPW 2.0000 42738@<TRIPOS>BOND 42739 1 1 2 1 42740 2 1 3 1 42741 3 4 5 1 42742 4 4 6 1 42743 5 7 8 1 42744 6 7 9 1 42745@<TRIPOS>SUBSTRUCTURE 42746 1 NAPW 1 42747@<TRIPOS>COMMENT 42748COMMENT CALCIUM +2 CATION PLUS 3 WATERS 42749@<TRIPOS>MOLECULE 42750CLMW1 42751 4 2 1 0 0 42752SMALL 42753USER_CHARGES 42754@<TRIPOS>ATOM 42755 1 O2 -2.4761 1.0479 4.4860 O.3 1 NAPW -0.8600 42756 2 H3 -2.4125 1.8377 3.9121 H 1 NAPW 0.4300 42757 3 H4 -1.6170 0.6691 4.1852 H 1 NAPW 0.4300 42758 4 CL1 -0.0428 1.6251 2.5211 CL 1 NAPW -1.0000 42759@<TRIPOS>BOND 42760 1 1 2 1 42761 2 1 3 1 42762@<TRIPOS>SUBSTRUCTURE 42763 1 NAPW 1 42764@<TRIPOS>COMMENT 42765COMMENT OH2 ... CL- 42766@<TRIPOS>MOLECULE 42767CU1PW1 42768 4 2 1 0 0 42769SMALL 42770USER_CHARGES 42771@<TRIPOS>ATOM 42772 1 O2 -1.9861 -0.7088 4.1281 O.3 1 NAPW -0.8600 42773 2 H3 -2.5426 -1.0556 3.3951 H 1 NAPW 0.4300 42774 3 H4 -2.5672 -0.9578 4.8815 H 1 NAPW 0.4300 42775 4 CU1 -0.0086 0.3270 4.0927 CU 1 NAPW 1.0000 42776@<TRIPOS>BOND 42777 1 1 3 1 42778 2 1 2 1 42779@<TRIPOS>SUBSTRUCTURE 42780 1 NAPW 1 42781@<TRIPOS>COMMENT 42782COMMENT CU+ ... WATER DIMER 42783@<TRIPOS>MOLECULE 42784CU2PW3 42785 10 6 1 0 0 42786SMALL 42787USER_CHARGES 42788@<TRIPOS>ATOM 42789 1 O2 -1.6936 -0.5554 4.1229 O.3 1 NAPW -0.8600 42790 2 H3 -2.2901 -0.9132 3.4039 H 1 NAPW 0.4300 42791 3 H4 -2.3072 -0.8312 4.8633 H 1 NAPW 0.4300 42792 4 O3 0.4383 1.9311 5.3290 O.3 1 NAPW -0.8600 42793 5 H6 1.2301 2.2050 5.8756 H 1 NAPW 0.4300 42794 6 H5 -0.1183 2.7092 5.6214 H 1 NAPW 0.4300 42795 7 O4 1.5296 -0.2382 2.8219 O.3 1 NAPW -0.8600 42796 8 H8 2.1903 0.2483 2.2495 H 1 NAPW 0.4300 42797 9 H7 1.8439 -1.1432 2.5338 H 1 NAPW 0.4300 42798 10 CU1 0.0914 0.3792 4.0912 CU 1 NAPW 2.0000 42799@<TRIPOS>BOND 42800 1 1 2 1 42801 2 1 3 1 42802 3 4 5 1 42803 4 4 6 1 42804 5 7 8 1 42805 6 7 9 1 42806@<TRIPOS>SUBSTRUCTURE 42807 1 NAPW 1 42808@<TRIPOS>COMMENT 42809COMMENT COPPER +2 CATION PLUS 3 WATERS 42810@<TRIPOS>MOLECULE 42811FE2PW3 42812 10 6 1 0 0 42813SMALL 42814USER_CHARGES 42815@<TRIPOS>ATOM 42816 1 O2 -1.7308 -0.5750 4.1235 O.3 1 NAPW -0.8600 42817 2 H3 -2.3247 -0.9341 3.4043 H 1 NAPW 0.4300 42818 3 H4 -2.3440 -0.8479 4.8641 H 1 NAPW 0.4300 42819 4 O3 0.4455 1.9635 5.3548 O.3 1 NAPW -0.8600 42820 5 H6 1.2381 2.2374 5.8987 H 1 NAPW 0.4300 42821 6 H5 -0.1125 2.7392 5.6479 H 1 NAPW 0.4300 42822 7 O4 1.5597 -0.2511 2.7954 O.3 1 NAPW -0.8600 42823 8 H8 2.2208 0.2362 2.2257 H 1 NAPW 0.4300 42824 9 H7 1.8712 -1.1559 2.5067 H 1 NAPW 0.4300 42825 10 FE1 0.0915 0.3791 4.0912 FE 1 NAPW 2.0000 42826@<TRIPOS>BOND 42827 1 1 3 1 42828 2 1 2 1 42829 3 4 6 1 42830 4 4 5 1 42831 5 7 9 1 42832 6 7 8 1 42833@<TRIPOS>SUBSTRUCTURE 42834 1 NAPW 1 42835@<TRIPOS>COMMENT 42836COMMENT IRON+2 CATION PLUS 3 WATERS 42837@<TRIPOS>MOLECULE 42838FE3PW3 42839 10 6 1 0 0 42840SMALL 42841USER_CHARGES 42842@<TRIPOS>ATOM 42843 1 O2 -1.6268 -0.5207 4.1217 O.3 1 NAPW -0.8600 42844 2 H3 -2.2645 -0.8978 3.4169 H 1 NAPW 0.4300 42845 3 H4 -2.2801 -0.8196 4.8493 H 1 NAPW 0.4300 42846 4 O3 0.4253 1.8728 5.2830 O.3 1 NAPW -0.8600 42847 5 H6 1.2119 2.1860 5.8564 H 1 NAPW 0.4300 42848 6 H5 -0.1106 2.6821 5.6049 H 1 NAPW 0.4300 42849 7 O4 1.4759 -0.2151 2.8694 O.3 1 NAPW -0.8600 42850 8 H8 2.1651 0.2446 2.2700 H 1 NAPW 0.4300 42851 9 H7 1.8269 -1.1211 2.5507 H 1 NAPW 0.4300 42852 10 FE1 0.0915 0.3790 4.0914 FE 1 NAPW 3.0000 42853@<TRIPOS>BOND 42854 1 1 3 1 42855 2 1 2 1 42856 3 4 6 1 42857 4 4 5 1 42858 5 7 9 1 42859 6 7 8 1 42860@<TRIPOS>SUBSTRUCTURE 42861 1 NAPW 1 42862@<TRIPOS>COMMENT 42863COMMENT IRON +3 CATION PLUS 3 WATERS 42864@<TRIPOS>MOLECULE 42865FMW1 42866 4 2 1 0 0 42867SMALL 42868USER_CHARGES 42869@<TRIPOS>ATOM 42870 1 O2 -2.4567 1.0512 4.4711 O.3 1 NAPW -0.8600 42871 2 H3 -2.3017 1.8010 3.8662 H 1 NAPW 0.4300 42872 3 H4 -1.5916 0.6231 4.1995 H 1 NAPW 0.4300 42873 4 F1 -0.1828 0.8786 3.1161 F 1 NAPW -1.0000 42874@<TRIPOS>BOND 42875 1 1 2 1 42876 2 1 3 1 42877@<TRIPOS>SUBSTRUCTURE 42878 1 NAPW 1 42879@<TRIPOS>COMMENT 42880COMMENT OH2 ... F- DIMER 42881@<TRIPOS>MOLECULE 42882H3OPW1 42883 7 5 1 0 0 42884SMALL 42885USER_CHARGES 42886@<TRIPOS>ATOM 42887 1 O2 -1.8222 -0.6848 4.2326 O.3 1 NAPW -0.8600 42888 2 H3 -2.1840 -0.8919 3.3382 H 1 NAPW 0.4300 42889 3 H4 -2.5431 -1.0883 4.7700 H 1 NAPW 0.4300 42890 4 O1 0.2986 0.5107 4.7579 O.3 1 NAPW -0.7019 42891 5 H1 -0.5458 0.0343 4.4561 H 1 NAPW 0.5673 42892 6 H2 0.0210 1.2911 5.2954 H 1 NAPW 0.5673 42893 7 H5 0.8197 -0.1284 5.3010 H 1 NAPW 0.5673 42894@<TRIPOS>BOND 42895 1 1 2 1 42896 2 1 3 1 42897 3 4 7 1 42898 4 4 6 1 42899 5 4 5 1 42900@<TRIPOS>SUBSTRUCTURE 42901 1 NAPW 1 42902@<TRIPOS>COMMENT 42903COMMENT H3O+ ... WATER DIMER 42904@<TRIPOS>MOLECULE 42905KPW1 42906 4 2 1 0 0 42907SMALL 42908USER_CHARGES 42909@<TRIPOS>ATOM 42910 1 O2 -1.9896 -0.7106 4.1282 O.3 1 NAPW -0.8600 42911 2 H3 -2.5391 -1.0540 3.3925 H 1 NAPW 0.4300 42912 3 H4 -2.5638 -0.9559 4.8840 H 1 NAPW 0.4300 42913 4 K1 0.3233 0.5010 4.0868 K 1 NAPW 1.0000 42914@<TRIPOS>BOND 42915 1 1 3 1 42916 2 1 2 1 42917@<TRIPOS>SUBSTRUCTURE 42918 1 NAPW 1 42919@<TRIPOS>COMMENT 42920COMMENT K+ ... WATER DIMER 42921@<TRIPOS>MOLECULE 42922LIPW1 42923 4 2 1 0 0 42924SMALL 42925USER_CHARGES 42926@<TRIPOS>ATOM 42927 1 O2 -1.9065 -0.6669 4.1267 O.3 1 NAPW -0.8600 42928 2 H3 -2.4730 -1.0186 3.3969 H 1 NAPW 0.4300 42929 3 H4 -2.4976 -0.9212 4.8771 H 1 NAPW 0.4300 42930 4 LI1 -0.2880 0.1804 4.0978 LI 1 NAPW 1.0000 42931@<TRIPOS>BOND 42932 1 1 3 1 42933 2 1 2 1 42934@<TRIPOS>SUBSTRUCTURE 42935 1 NAPW 1 42936@<TRIPOS>COMMENT 42937COMMENT LI+ ... WATER DIMER 42938@<TRIPOS>MOLECULE 42939MG2PW3 42940 10 6 1 0 0 42941SMALL 42942USER_CHARGES 42943@<TRIPOS>ATOM 42944 1 O2 -1.5939 -0.5034 4.1212 O.3 1 NAPW -0.8600 42945 2 H3 -2.1976 -0.8577 3.4028 H 1 NAPW 0.4300 42946 3 H4 -2.2087 -0.7872 4.8611 H 1 NAPW 0.4300 42947 4 O3 0.4189 1.8443 5.2601 O.3 1 NAPW -0.8600 42948 5 H6 1.2084 2.1189 5.8144 H 1 NAPW 0.4300 42949 6 H5 -0.1339 2.6292 5.5507 H 1 NAPW 0.4300 42950 7 O4 1.4494 -0.2037 2.8928 O.3 1 NAPW -0.8600 42951 8 H8 2.1090 0.2806 2.3127 H 1 NAPW 0.4300 42952 9 H7 1.7716 -1.1093 2.6063 H 1 NAPW 0.4300 42953 10 MG1 0.0915 0.3791 4.0913 MG 1 NAPW 2.0000 42954@<TRIPOS>BOND 42955 1 1 2 1 42956 2 1 3 1 42957 3 4 5 1 42958 4 4 6 1 42959 5 7 8 1 42960 6 7 9 1 42961@<TRIPOS>SUBSTRUCTURE 42962 1 NAPW 1 42963@<TRIPOS>COMMENT 42964COMMENT MAGNESIUM +2 CATION PLUS 3 WATERS 42965@<TRIPOS>MOLECULE 42966NAPW 42967 4 2 1 0 0 42968SMALL 42969USER_CHARGES 42970@<TRIPOS>ATOM 42971 1 O2 -1.9111 -0.6693 4.1268 O.3 1 NAPW -0.8600 42972 2 H3 -2.4681 -1.0162 3.3939 H 1 NAPW 0.4300 42973 3 H4 -2.4927 -0.9184 4.8800 H 1 NAPW 0.4300 42974 4 NA1 0.0487 0.3567 4.0917 NA 1 NAPW 1.0000 42975@<TRIPOS>BOND 42976 1 1 3 1 42977 2 1 2 1 42978@<TRIPOS>SUBSTRUCTURE 42979 1 NAPW 1 42980@<TRIPOS>COMMENT 42981COMMENT NA+ ... WATER DIMER 42982@<TRIPOS>MOLECULE 42983OHMW1 42984 5 3 1 0 0 42985SMALL 42986USER_CHARGES 42987@<TRIPOS>ATOM 42988 1 O2 -1.6663 0.7572 2.5211 O.3 1 NAPW -0.8600 42989 2 H3 -0.9618 1.2378 3.0556 H 1 NAPW 0.4300 42990 3 H4 -0.9938 0.4643 1.8776 H 1 NAPW 0.4300 42991 4 O1 0.7612 1.5971 3.1101 O.3 1 NAPW -1.1130 42992 5 H1 1.6247 1.9513 3.4048 H 1 NAPW 0.1130 42993@<TRIPOS>BOND 42994 1 1 3 1 42995 2 1 2 1 42996 3 4 5 1 42997@<TRIPOS>SUBSTRUCTURE 42998 1 NAPW 1 42999@<TRIPOS>COMMENT 43000COMMENT OH2 ... OH- 43001@<TRIPOS>MOLECULE 43002ZN2PW3 43003 10 6 1 0 0 43004SMALL 43005USER_CHARGES 43006@<TRIPOS>ATOM 43007 1 O2 -1.7163 -0.5675 4.1233 O.3 1 NAPW -0.8600 43008 2 H3 -2.3112 -0.9260 3.4041 H 1 NAPW 0.4300 43009 3 H4 -2.3297 -0.8415 4.8638 H 1 NAPW 0.4300 43010 4 O3 0.4427 1.9508 5.3449 O.3 1 NAPW -0.8600 43011 5 H6 1.2349 2.2247 5.8899 H 1 NAPW 0.4300 43012 6 H5 -0.1148 2.7274 5.6378 H 1 NAPW 0.4300 43013 7 O4 1.5481 -0.2461 2.8058 O.3 1 NAPW -0.8600 43014 8 H8 2.2090 0.2409 2.2351 H 1 NAPW 0.4300 43015 9 H7 1.8607 -1.1509 2.5173 H 1 NAPW 0.4300 43016 10 ZN1 0.0915 0.3791 4.0913 ZN 1 NAPW 2.0000 43017@<TRIPOS>BOND 43018 1 1 2 1 43019 2 1 3 1 43020 3 4 5 1 43021 4 4 6 1 43022 5 7 8 1 43023 6 7 9 1 43024@<TRIPOS>SUBSTRUCTURE 43025 1 NAPW 1 43026@<TRIPOS>COMMENT 43027COMMENT ZINC +2 CATION PLUS 3 WATERS 43028@<TRIPOS>MOLECULE 43029ERULE_01 43030 14 14 1 0 0 43031SMALL 43032USER_CHARGES 43033@<TRIPOS>ATOM 43034 1 S1 -0.7620 1.0442 0.8595 S.3 1 ER01 -0.2130 43035 2 N2 0.7445 1.6830 0.4925 N.3 1 ER01 -0.6470 43036 3 N4 1.3456 -0.5534 0.7395 N.3 1 ER01 -0.9000 43037 4 C3 1.6616 0.6614 0.0007 C.3 1 ER01 0.5400 43038 5 C5 -0.1187 -0.6717 0.7670 C.3 1 ER01 0.5000 43039 6 C8 -0.5723 -1.4942 1.9606 C.3 1 ER01 0.0000 43040 7 H3 2.7026 0.9580 0.1625 H 1 ER01 0.0000 43041 8 H4 -0.4787 -1.1197 -0.1661 H 1 ER01 0.0000 43042 9 H8 1.1520 2.0375 1.3577 H 1 ER01 0.3600 43043 10 H9 1.7454 -1.3591 0.2673 H 1 ER01 0.3600 43044 11 H1 -1.6647 -1.5711 1.9936 H 1 ER01 0.0000 43045 12 H2 -0.1741 -2.5134 1.8991 H 1 ER01 0.0000 43046 13 H5 -0.2327 -1.0642 2.9102 H 1 ER01 0.0000 43047 14 H6 1.5191 0.5103 -1.0764 H 1 ER01 0.0000 43048@<TRIPOS>BOND 43049 1 1 2 1 43050 2 2 4 1 43051 3 3 4 1 43052 4 5 1 1 43053 5 6 5 1 43054 6 3 5 1 43055 7 4 7 1 43056 8 5 8 1 43057 9 2 9 1 43058 10 3 10 1 43059 11 6 11 1 43060 12 6 12 1 43061 13 6 13 1 43062 14 4 14 1 43063@<TRIPOS>SUBSTRUCTURE 43064 1 ER01 1 43065@<TRIPOS>COMMENT 43066@<TRIPOS>MOLECULE 43067ERULE_02 43068 11 11 1 0 0 43069SMALL 43070USER_CHARGES 43071@<TRIPOS>ATOM 43072 1 C14 -0.0013 -1.2611 0.1723 C.3 1 ER02 0.2300 43073 2 C15 -0.6874 -1.2595 1.5269 C.3 1 ER02 0.2700 43074 3 N3 0.2587 -0.6650 2.4820 N.3 1 ER02 -0.6300 43075 4 N4 1.5031 -1.3490 2.2430 N.3 1 ER02 -0.3770 43076 5 S1 1.7496 -1.4452 0.6095 S.3 1 ER02 -0.2130 43077 6 H23 0.3652 0.3270 2.2558 H 1 ER02 0.3600 43078 7 H24 2.2933 -0.9254 2.7391 H 1 ER02 0.3600 43079 8 H1 -0.1383 -0.3084 -0.3482 H 1 ER02 0.0000 43080 9 H2 -0.3427 -2.0815 -0.4641 H 1 ER02 0.0000 43081 10 H3 -0.9441 -2.2805 1.8391 H 1 ER02 0.0000 43082 11 H4 -1.6219 -0.6896 1.4967 H 1 ER02 0.0000 43083@<TRIPOS>BOND 43084 1 1 2 1 43085 2 3 2 1 43086 3 4 3 1 43087 4 5 1 1 43088 5 4 5 1 43089 6 3 6 1 43090 7 4 7 1 43091 8 1 8 1 43092 9 1 9 1 43093 10 2 10 1 43094 11 2 11 1 43095@<TRIPOS>SUBSTRUCTURE 43096 1 ER02 1 43097@<TRIPOS>COMMENT 43098@<TRIPOS>MOLECULE 43099ERULE_03 43100 19 18 1 0 0 43101SMALL 43102USER_CHARGES 43103@<TRIPOS>ATOM 43104 1 P1 -0.1064 -1.0239 -0.0614 P 1 ER03 -0.4989 43105 2 SI1 0.1434 -0.9550 2.1661 SI 1 ER03 0.4775 43106 3 C1 -0.5728 -2.5325 2.8456 C.3 1 ER03 -0.0805 43107 4 C2 1.9556 -0.8342 2.5576 C.3 1 ER03 -0.0805 43108 5 C3 -0.7836 0.5245 2.8015 C.3 1 ER03 -0.0805 43109 6 C4 0.7778 0.4989 -0.5693 C.3 1 ER03 0.1669 43110 7 H2 0.9150 -1.9560 -0.3595 H 1 ER03 0.0960 43111 8 H1 -0.0518 -3.4081 2.4462 H 1 ER03 0.0000 43112 9 H3 -0.4843 -2.5598 3.9361 H 1 ER03 0.0000 43113 10 H4 -1.6338 -2.6264 2.5942 H 1 ER03 0.0000 43114 11 H5 2.3828 0.1047 2.1929 H 1 ER03 0.0000 43115 12 H6 2.1207 -0.8738 3.6389 H 1 ER03 0.0000 43116 13 H7 2.5154 -1.6587 2.1052 H 1 ER03 0.0000 43117 14 H8 -1.8438 0.4732 2.5350 H 1 ER03 0.0000 43118 15 H9 -0.7170 0.5847 3.8923 H 1 ER03 0.0000 43119 16 H10 -0.3776 1.4546 2.3921 H 1 ER03 0.0000 43120 17 H11 1.8014 0.5295 -0.1857 H 1 ER03 0.0000 43121 18 H12 0.8361 0.5415 -1.6613 H 1 ER03 0.0000 43122 19 H13 0.2505 1.3955 -0.2304 H 1 ER03 0.0000 43123@<TRIPOS>BOND 43124 1 1 2 1 43125 2 2 3 1 43126 3 4 2 1 43127 4 5 2 1 43128 5 6 1 1 43129 6 1 7 1 43130 7 3 8 1 43131 8 3 9 1 43132 9 3 10 1 43133 10 4 11 1 43134 11 4 12 1 43135 12 4 13 1 43136 13 5 14 1 43137 14 5 15 1 43138 15 5 16 1 43139 16 6 17 1 43140 17 6 18 1 43141 18 6 19 1 43142@<TRIPOS>SUBSTRUCTURE 43143 1 ER03 1 43144@<TRIPOS>COMMENT 43145@<TRIPOS>MOLECULE 43146ERULE_04 43147 10 10 1 0 0 43148SMALL 43149USER_CHARGES 43150@<TRIPOS>ATOM 43151 1 CL1 2.0797 0.7207 0.7247 CL 1 ER04 -0.2900 43152 2 C1 0.7975 -0.1234 1.6137 C.3 1 ER04 0.5600 43153 3 N1 1.3196 -1.4530 1.9201 N.3 1 ER04 -0.6470 43154 4 S1 0.2145 -2.6741 2.1528 S.3 1 ER04 0.0170 43155 5 S2 -1.4082 -1.5635 1.5751 S.3 1 ER04 -0.2300 43156 6 C2 -0.4658 -0.2488 0.7699 C.3 1 ER04 0.2300 43157 7 H1 0.6066 0.4338 2.5383 H 1 ER04 0.0000 43158 8 H2 -1.0395 0.6826 0.7552 H 1 ER04 0.0000 43159 9 H9 1.9662 -1.7082 1.1742 H 1 ER04 0.3600 43160 10 H3 -0.2564 -0.5468 -0.2635 H 1 ER04 0.0000 43161@<TRIPOS>BOND 43162 1 1 2 1 43163 2 2 3 1 43164 3 3 4 1 43165 4 4 5 1 43166 5 5 6 1 43167 6 6 2 1 43168 7 2 7 1 43169 8 6 8 1 43170 9 3 9 1 43171 10 6 10 1 43172@<TRIPOS>SUBSTRUCTURE 43173 1 ER04 1 43174@<TRIPOS>COMMENT 43175@<TRIPOS>MOLECULE 43176ERULE_05 43177 6 6 1 0 0 43178SMALL 43179USER_CHARGES 43180@<TRIPOS>ATOM 43181 1 P2 1.1394 -1.5231 0.1456 P 1 ER05 -0.0960 43182 2 P3 -0.6320 -0.5721 1.2220 P 1 ER05 -0.0960 43183 3 P4 0.4189 -2.3830 2.1312 P 1 ER05 -0.0960 43184 4 H1 0.4020 -2.3792 -0.7071 H 1 ER05 0.0960 43185 5 H2 0.0803 0.4295 1.9239 H 1 ER05 0.0960 43186 6 H3 1.3035 -1.6783 2.9821 H 1 ER05 0.0960 43187@<TRIPOS>BOND 43188 1 1 2 1 43189 2 2 3 1 43190 3 3 1 1 43191 4 1 4 1 43192 5 2 5 1 43193 6 3 6 1 43194@<TRIPOS>SUBSTRUCTURE 43195 1 ER05 1 43196@<TRIPOS>COMMENT 43197@<TRIPOS>MOLECULE 43198ERULE_06 43199 10 9 1 0 0 43200SMALL 43201USER_CHARGES 43202@<TRIPOS>ATOM 43203 1 C1 -0.0397 -1.9490 1.8739 C.3 1 ER06 0.2700 43204 2 C8 -0.0918 -0.2055 0.2263 C.3 1 ER06 0.2700 43205 3 F1 1.8506 -0.6592 1.4319 F 1 ER06 -0.0640 43206 4 N1 0.4724 -0.6376 1.4983 N.3 1 ER06 -0.4760 43207 5 H1 0.1838 -0.8855 -0.5864 H 1 ER06 0.0000 43208 6 H2 -1.1831 -0.1352 0.2800 H 1 ER06 0.0000 43209 7 H3 0.2892 0.7897 -0.0233 H 1 ER06 0.0000 43210 8 H14 0.2384 -2.7132 1.1408 H 1 ER06 0.0000 43211 9 H4 -1.1294 -1.9338 1.9796 H 1 ER06 0.0000 43212 10 H5 0.3797 -2.2418 2.8415 H 1 ER06 0.0000 43213@<TRIPOS>BOND 43214 1 3 4 1 43215 2 4 1 1 43216 3 2 4 1 43217 4 2 5 1 43218 5 2 6 1 43219 6 2 7 1 43220 7 1 8 1 43221 8 1 9 1 43222 9 1 10 1 43223@<TRIPOS>SUBSTRUCTURE 43224 1 ER06 1 43225@<TRIPOS>COMMENT 43226@<TRIPOS>MOLECULE 43227ERULE_07 43228 14 15 1 0 0 43229SMALL 43230USER_CHARGES 43231@<TRIPOS>ATOM 43232 1 N1 1.8013 -0.9902 1.1526 N.3 1 ER07 -0.5860 43233 2 N2 -0.2942 -2.0078 0.5913 N.3 1 ER07 -0.9000 43234 3 C1 1.1658 -2.1740 0.5670 C.3 1 ER07 0.5400 43235 4 C2 -0.5672 -1.0537 1.6714 C.3 1 ER07 0.3650 43236 5 C3 0.6956 -0.2665 1.7721 C.3 1 ER07 -0.0370 43237 6 C4 1.4042 0.2841 0.5561 C.3 1 ER07 -0.0420 43238 7 H1 0.9190 0.2702 -0.4112 H 1 ER07 0.1000 43239 8 H2 2.0975 1.1036 0.7035 H 1 ER07 0.1000 43240 9 H5 1.4341 -3.0526 1.1642 H 1 ER07 0.0000 43241 10 H6 -0.7636 -1.5908 2.6053 H 1 ER07 0.0000 43242 11 H7 0.8730 0.1817 2.7392 H 1 ER07 0.1000 43243 12 H11 -0.5495 -1.5613 -0.2865 H 1 ER07 0.3600 43244 13 H8 1.5185 -2.3507 -0.4552 H 1 ER07 0.0000 43245 14 H10 -1.4292 -0.4219 1.4381 H 1 ER07 0.0000 43246@<TRIPOS>BOND 43247 1 1 3 1 43248 2 2 3 1 43249 3 4 2 1 43250 4 5 1 1 43251 5 6 1 1 43252 6 4 5 1 43253 7 5 6 1 43254 8 6 7 1 43255 9 6 8 1 43256 10 3 9 1 43257 11 4 10 1 43258 12 5 11 1 43259 13 2 12 1 43260 14 3 13 1 43261 15 4 14 1 43262@<TRIPOS>SUBSTRUCTURE 43263 1 ER07 1 43264@<TRIPOS>COMMENT 43265@<TRIPOS>MOLECULE 43266ERULE_08 43267 13 13 1 0 0 43268SMALL 43269USER_CHARGES 43270@<TRIPOS>ATOM 43271 1 N1 -0.1208 -0.3892 1.2878 N.3 1 ER08 -0.4796 43272 2 N2 1.2957 -0.2590 1.0257 N.3 1 ER08 -0.5696 43273 3 C1 1.2571 -1.4088 0.0997 C.3 1 ER08 0.2096 43274 4 C2 -0.1376 -1.7445 0.6911 C.3 1 ER08 0.2096 43275 5 C5 -0.3273 -0.4735 2.7355 C.3 1 ER08 0.2700 43276 6 H1 1.4895 0.6338 0.5651 H 1 ER08 0.3600 43277 7 H2 -0.1732 0.5102 3.1931 H 1 ER08 0.0000 43278 8 H3 -1.3604 -0.7701 2.9473 H 1 ER08 0.0000 43279 9 H4 0.3411 -1.1876 3.2332 H 1 ER08 0.0000 43280 10 H5 2.0318 -2.1612 0.2693 H 1 ER08 0.0000 43281 11 H6 1.2447 -1.1252 -0.9583 H 1 ER08 0.0000 43282 12 H7 -0.1330 -2.5873 1.3928 H 1 ER08 0.0000 43283 13 H8 -0.9234 -1.9038 -0.0535 H 1 ER08 0.0000 43284@<TRIPOS>BOND 43285 1 1 2 1 43286 2 2 3 1 43287 3 3 4 1 43288 4 4 1 1 43289 5 5 1 1 43290 6 6 2 1 43291 7 5 7 1 43292 8 5 8 1 43293 9 5 9 1 43294 10 3 10 1 43295 11 3 11 1 43296 12 4 12 1 43297 13 4 13 1 43298@<TRIPOS>SUBSTRUCTURE 43299 1 ER08 1 43300@<TRIPOS>COMMENT 43301 43302