1MFCD02681585 2 ChemPy 3D 0 3 4 36 39 0 0 1 0 0 0 0 0999 V2000 5 52.5122 32.1815 21.0164 O 0 0 0 0 0 0 0 0 0 0 0 0 6 53.1716 32.3766 20.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 7 54.4517 31.7147 19.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 8 54.7302 30.3758 20.0244 N 0 0 0 0 0 0 0 0 0 0 0 0 9 56.0228 30.0429 19.7805 N 0 0 0 0 0 0 0 0 0 0 0 0 10 56.5952 31.1894 19.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 11 55.6544 32.2488 19.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 12 58.0576 31.2220 18.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 13 58.8985 30.2129 19.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 14 58.1952 30.8995 17.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 15 58.6099 32.6423 19.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 16 53.8260 29.3227 20.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 17 54.0916 28.8513 21.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 18 53.2812 29.2854 22.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 19 53.4667 28.8569 24.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 20 52.5554 29.3273 25.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 21 54.5278 27.9533 24.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 22 55.3346 27.5330 23.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 23 55.1252 27.9853 22.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 24 52.8162 33.2369 18.9768 N 0 0 0 0 0 0 0 0 0 0 0 0 25 51.5459 33.8650 18.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 26 50.7291 34.3547 19.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 27 49.4781 34.9470 19.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 28 48.6170 35.3669 20.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 29 49.0272 35.8529 21.7164 O 0 0 0 0 0 0 0 0 0 0 0 0 30 47.3132 35.1061 20.3115 O 0 0 0 0 0 0 0 0 0 0 0 0 31 46.3612 35.5386 21.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 32 49.0388 35.0753 18.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 33 49.8568 34.5421 17.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 34 51.0846 33.9564 17.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 35 47.7773 35.7058 17.8640 N 0 0 0 0 0 0 0 0 0 0 0 0 36 46.9256 35.1276 16.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 37 45.5301 35.6792 16.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 38 45.5107 37.1034 16.9789 O 0 0 0 0 0 0 0 0 0 0 0 0 39 46.2587 37.5980 18.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 40 47.7345 37.1658 17.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 41 1 2 2 0 0 0 0 42 2 3 1 0 0 0 0 43 2 20 1 0 0 0 0 44 3 4 4 0 0 0 0 45 3 7 4 0 0 0 0 46 4 5 4 0 0 0 0 47 4 12 1 0 0 0 0 48 5 6 4 0 0 0 0 49 6 7 4 0 0 0 0 50 6 8 1 0 0 0 0 51 8 9 1 0 0 0 0 52 8 10 1 0 0 0 0 53 8 11 1 0 0 0 0 54 12 13 1 0 0 0 0 55 13 14 4 0 0 0 0 56 13 19 4 0 0 0 0 57 14 15 4 0 0 0 0 58 15 16 1 0 0 0 0 59 15 17 4 0 0 0 0 60 17 18 4 0 0 0 0 61 18 19 4 0 0 0 0 62 20 21 1 0 0 0 0 63 21 22 4 0 0 0 0 64 21 30 4 0 0 0 0 65 22 23 4 0 0 0 0 66 23 24 1 0 0 0 0 67 23 28 4 0 0 0 0 68 24 25 2 0 0 0 0 69 24 26 1 0 0 0 0 70 26 27 1 0 0 0 0 71 28 29 4 0 0 0 0 72 28 31 1 0 0 0 0 73 29 30 4 0 0 0 0 74 31 32 1 0 0 0 0 75 31 36 1 0 0 0 0 76 32 33 1 0 0 0 0 77 33 34 1 0 0 0 0 78 34 35 1 0 0 0 0 79 35 36 1 0 0 0 0 80M END 81> <HBA> 82[1, 25, 26, 34] 83 84> <HBD> 85[20] 86 87> <ACD_NUMBER> 88MFCD02681585 89 90> <SCORE> 91-222.044 92 93> <MOLID> 94MFCD02681585 95 96$$$$ 97MFCD01567969 98 ChemPy 3D 0 99 100 33 37 0 0 1 0 0 0 0 0999 V2000 101 52.6172 31.3834 20.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 102 53.2177 30.5634 21.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 103 52.8788 30.2531 22.6216 N 0 0 0 0 0 0 0 0 0 0 0 0 104 53.5831 29.2296 23.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 105 54.6102 28.5181 22.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 106 55.2759 27.5208 23.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 107 54.9014 27.1869 24.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 108 53.8945 27.9169 25.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 109 53.2220 28.9523 24.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 110 52.1082 29.6873 25.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 111 51.9213 31.0566 24.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 112 51.7960 30.9313 23.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 113 54.9934 28.8444 21.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 114 54.3534 29.7867 20.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 115 54.7238 30.1834 19.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 116 55.8679 31.2113 19.1591 N 0 3 0 0 0 0 0 0 0 0 0 0 117 55.5618 32.4693 19.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 118 56.6489 33.5080 19.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 119 57.9870 32.9676 19.9942 N 0 0 0 0 0 0 0 0 0 0 0 0 120 58.8171 33.6982 20.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 121 58.5003 34.6865 21.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 122 60.2449 33.2881 20.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 123 60.7894 33.0156 22.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 124 62.1227 32.6593 22.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 125 62.9742 32.5625 21.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 126 62.3800 32.8851 19.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 127 61.0636 33.2516 19.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 128 64.4391 32.1527 21.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 129 64.8508 31.6263 22.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 130 64.7569 31.0437 20.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 131 65.3515 33.3699 21.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 132 58.3190 31.6996 19.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 133 57.2256 30.6417 19.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 134 1 2 2 0 0 0 0 135 2 3 1 0 0 0 0 136 2 14 1 0 0 0 0 137 3 4 1 0 0 0 0 138 3 12 1 0 0 0 0 139 4 5 4 0 0 0 0 140 4 9 4 0 0 0 0 141 5 6 4 0 0 0 0 142 5 13 1 0 0 0 0 143 6 7 4 0 0 0 0 144 7 8 4 0 0 0 0 145 8 9 4 0 0 0 0 146 9 10 1 0 0 0 0 147 10 11 1 0 0 0 0 148 11 12 1 0 0 0 0 149 13 14 2 0 0 0 0 150 14 15 1 0 0 0 0 151 15 16 1 0 0 0 0 152 16 17 1 0 0 0 0 153 16 33 1 0 0 0 0 154 17 18 1 0 0 0 0 155 18 19 1 0 0 0 0 156 19 20 1 0 0 0 0 157 19 32 1 0 0 0 0 158 20 21 2 0 0 0 0 159 20 22 1 0 0 0 0 160 22 23 4 0 0 0 0 161 22 27 4 0 0 0 0 162 23 24 4 0 0 0 0 163 24 25 4 0 0 0 0 164 25 26 4 0 0 0 0 165 25 28 1 0 0 0 0 166 26 27 4 0 0 0 0 167 28 29 1 0 0 0 0 168 28 30 1 0 0 0 0 169 28 31 1 0 0 0 0 170 32 33 1 0 0 0 0 171M CHG 1 16 1 172M END 173> <HBA> 174[1, 21] 175 176> <HBD> 177[] 178 179> <ACD_NUMBER> 180MFCD01567969 181 182> <SCORE> 183-219.984 184 185> <MOLID> 186MFCD01567969 187 188$$$$ 189MFCD00023789 190 ChemPy 3D 0 191 192 33 36 0 0 1 0 0 0 0 0999 V2000 193 64.2334 30.5203 20.3585 O 0 0 0 0 0 0 0 0 0 0 0 0 194 64.0540 31.5561 21.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 195 64.9977 31.9719 21.9672 N 0 0 0 0 0 0 0 0 0 0 0 0 196 66.3514 31.4380 21.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 197 66.7939 30.8872 23.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 198 66.6053 31.8627 24.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 199 66.9990 31.2726 25.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 200 65.1848 32.3805 24.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 201 64.7221 32.9403 23.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 202 62.9676 32.3558 20.8432 N 0 0 0 0 0 0 0 0 0 0 0 0 203 61.7320 32.0782 20.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 204 61.0229 33.1220 19.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 205 59.8252 32.9327 18.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 206 59.2735 31.6236 18.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 207 59.9860 30.5860 19.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 208 61.1794 30.7838 20.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 209 57.9574 31.4050 18.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 210 56.8213 31.0449 19.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 211 56.6477 29.7418 19.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 212 55.6081 29.4378 20.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 213 54.7400 30.4171 20.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 214 53.7200 30.0323 21.7914 N 0 0 0 0 0 0 0 0 0 0 0 0 215 52.5623 30.6937 22.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 216 52.1951 31.6951 21.5647 O 0 0 0 0 0 0 0 0 0 0 0 0 217 51.8390 30.1445 23.2076 N 0 0 0 0 0 0 0 0 0 0 0 0 218 50.4033 30.4375 23.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 219 50.0501 30.9892 24.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 220 50.5420 30.0358 25.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 221 50.2275 30.6156 27.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 222 52.0447 29.7587 25.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 223 52.3814 29.2560 24.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 224 54.8880 31.7272 20.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 225 55.9441 32.0374 19.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 226 1 2 2 0 0 0 0 227 2 3 1 0 0 0 0 228 2 10 1 0 0 0 0 229 3 4 1 0 0 0 0 230 3 9 1 0 0 0 0 231 4 5 1 0 0 0 0 232 5 6 1 0 0 0 0 233 6 7 1 0 0 0 0 234 6 8 1 0 0 0 0 235 8 9 1 0 0 0 0 236 10 11 1 0 0 0 0 237 11 12 4 0 0 0 0 238 11 16 4 0 0 0 0 239 12 13 4 0 0 0 0 240 13 14 4 0 0 0 0 241 14 15 4 0 0 0 0 242 14 17 1 0 0 0 0 243 15 16 4 0 0 0 0 244 17 18 1 0 0 0 0 245 18 19 4 0 0 0 0 246 18 33 4 0 0 0 0 247 19 20 4 0 0 0 0 248 20 21 4 0 0 0 0 249 21 22 1 0 0 0 0 250 21 32 4 0 0 0 0 251 22 23 1 0 0 0 0 252 23 24 2 0 0 0 0 253 23 25 1 0 0 0 0 254 25 26 1 0 0 0 0 255 25 31 1 0 0 0 0 256 26 27 1 0 0 0 0 257 27 28 1 0 0 0 0 258 28 29 1 0 0 0 0 259 28 30 1 0 0 0 0 260 30 31 1 0 0 0 0 261 32 33 4 0 0 0 0 262M END 263> <HBA> 264[1, 24] 265 266> <HBD> 267[10, 22] 268 269> <ACD_NUMBER> 270MFCD00023789 271 272> <SCORE> 273-219.911 274 275> <MOLID> 276MFCD00023789 277 278$$$$ 279MFCD02579443 280 ChemPy 3D 0 281 282 34 38 0 0 1 0 0 0 0 0999 V2000 283 52.4657 32.4151 20.1357 O 0 0 0 0 0 0 0 0 0 0 0 0 284 53.4926 32.8055 19.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 285 54.6462 32.0368 19.5044 N 0 0 0 0 0 0 0 0 0 0 0 0 286 54.9775 30.8446 20.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 287 54.3475 30.5063 21.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 288 54.7240 29.3157 22.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 289 55.6930 28.4774 21.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 290 56.3200 28.8117 20.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 291 55.9460 29.9585 19.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 292 56.6605 30.2498 18.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 293 55.9984 30.2086 17.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 294 58.0247 30.5075 18.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 295 58.7632 30.8023 17.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 296 59.5816 32.0927 17.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 297 60.4376 32.0306 18.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 298 61.5811 32.8456 18.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 299 62.3919 32.8300 19.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 300 62.0433 32.0360 20.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 301 60.8978 31.2638 20.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 302 60.0861 31.2702 19.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 303 58.8431 30.3867 19.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 304 53.5480 34.0258 18.8716 N 0 0 0 0 0 0 0 0 0 0 0 0 305 54.8017 34.7218 18.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 306 55.0663 36.0852 19.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 307 55.8237 34.9389 19.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 308 52.3307 34.7059 18.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 309 51.5144 33.8284 17.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 310 50.2625 34.5923 16.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 311 49.4083 34.9995 18.1105 N 0 3 0 0 0 0 0 0 0 0 0 0 312 48.1047 35.6527 17.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 313 47.0424 34.6102 17.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 314 45.9040 35.2122 16.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 315 50.1903 35.9105 19.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 316 51.4282 35.2078 19.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 317 1 2 2 0 0 0 0 318 2 3 1 0 0 0 0 319 2 22 1 0 0 0 0 320 3 4 1 0 0 0 0 321 4 5 4 0 0 0 0 322 4 9 4 0 0 0 0 323 5 6 4 0 0 0 0 324 6 7 4 0 0 0 0 325 7 8 4 0 0 0 0 326 8 9 4 0 0 0 0 327 9 10 1 0 0 0 0 328 10 11 2 0 0 0 0 329 10 12 1 0 0 0 0 330 12 13 1 0 0 0 0 331 12 21 1 0 0 0 0 332 13 14 1 0 0 0 0 333 14 15 1 0 0 0 0 334 15 16 4 0 0 0 0 335 15 20 4 0 0 0 0 336 16 17 4 0 0 0 0 337 17 18 4 0 0 0 0 338 18 19 4 0 0 0 0 339 19 20 4 0 0 0 0 340 20 21 1 0 0 0 0 341 22 23 1 0 0 0 0 342 22 26 1 0 0 0 0 343 23 24 1 0 0 0 0 344 23 25 1 0 0 0 0 345 24 25 1 0 0 0 0 346 26 27 1 0 0 0 0 347 26 34 1 0 0 0 0 348 27 28 1 0 0 0 0 349 28 29 1 0 0 0 0 350 29 30 1 0 0 0 0 351 29 33 1 0 0 0 0 352 30 31 1 0 0 0 0 353 31 32 1 0 0 0 0 354 33 34 1 0 0 0 0 355M CHG 1 29 1 356M END 357> <HBA> 358[1, 11] 359 360> <HBD> 361[3] 362 363> <ACD_NUMBER> 364MFCD02579443 365 366> <SCORE> 367-219.769 368 369> <MOLID> 370MFCD02579443 371 372$$$$ 373MFCD02579410 374 ChemPy 3D 0 375 376 32 35 0 0 1 0 0 0 0 0999 V2000 377 57.7708 34.3196 18.1561 O 0 0 0 0 0 0 0 0 0 0 0 0 378 58.0552 33.0918 18.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 379 57.1084 32.1766 18.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 380 57.5966 31.1256 19.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 381 56.7111 30.2720 20.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 382 55.3194 30.5337 20.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 383 54.8455 31.6520 19.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 384 55.7309 32.4817 18.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 385 54.5057 29.6207 20.8528 N 0 0 0 0 0 0 0 0 0 0 0 0 386 53.2080 29.8395 21.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 387 52.5615 30.8755 21.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 388 52.6731 28.6192 22.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 389 53.2884 28.4084 23.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 390 52.8249 29.0830 24.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 391 53.3923 28.8891 25.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 392 54.4696 28.0015 25.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 393 55.1722 27.7745 27.5024 Cl 0 0 0 0 0 0 0 0 0 0 0 0 394 54.9399 27.2796 24.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 395 54.3819 27.4918 23.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 396 59.1607 32.5833 17.3836 N 0 0 0 0 0 0 0 0 0 0 0 0 397 60.3050 33.5128 17.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 398 60.9961 33.8399 18.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 399 61.9660 32.7563 18.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 400 63.0205 32.5243 17.8874 N 0 3 0 0 0 0 0 0 0 0 0 0 401 62.3684 32.1057 16.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 402 61.3402 33.1345 16.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 403 64.0857 31.5384 18.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 404 65.2379 32.2384 19.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 405 66.1303 31.2506 19.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 406 59.2742 31.2006 17.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 407 58.0806 30.3724 16.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 408 59.2116 30.7154 15.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 409 1 2 2 0 0 0 0 410 2 3 1 0 0 0 0 411 2 20 1 0 0 0 0 412 3 4 4 0 0 0 0 413 3 8 4 0 0 0 0 414 4 5 4 0 0 0 0 415 5 6 4 0 0 0 0 416 6 7 4 0 0 0 0 417 6 9 1 0 0 0 0 418 7 8 4 0 0 0 0 419 9 10 1 0 0 0 0 420 10 11 2 0 0 0 0 421 10 12 1 0 0 0 0 422 12 13 1 0 0 0 0 423 13 14 4 0 0 0 0 424 13 19 4 0 0 0 0 425 14 15 4 0 0 0 0 426 15 16 4 0 0 0 0 427 16 17 1 0 0 0 0 428 16 18 4 0 0 0 0 429 18 19 4 0 0 0 0 430 20 21 1 0 0 0 0 431 20 30 1 0 0 0 0 432 21 22 1 0 0 0 0 433 21 26 1 0 0 0 0 434 22 23 1 0 0 0 0 435 23 24 1 0 0 0 0 436 24 25 1 0 0 0 0 437 24 27 1 0 0 0 0 438 25 26 1 0 0 0 0 439 27 28 1 0 0 0 0 440 28 29 1 0 0 0 0 441 30 31 1 0 0 0 0 442 30 32 1 0 0 0 0 443 31 32 1 0 0 0 0 444M CHG 1 24 1 445M END 446> <HBA> 447[1, 11] 448 449> <HBD> 450[9] 451 452> <ACD_NUMBER> 453MFCD02579410 454 455> <SCORE> 456-214.809 457 458> <MOLID> 459MFCD02579410 460 461$$$$ 462MFCD02579135 463 ChemPy 3D 0 464 465 34 36 0 0 1 0 0 0 0 0999 V2000 466 53.1652 28.1441 25.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 467 53.3893 28.6817 24.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 468 54.4486 28.3242 23.3567 N 0 0 0 0 0 0 0 0 0 0 0 0 469 55.3613 27.2398 23.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 470 54.6273 29.0028 22.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 471 53.8252 29.9858 21.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 472 54.2802 30.3911 20.5611 N 0 0 0 0 0 0 0 0 0 0 0 0 473 55.4103 29.6426 20.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 474 55.6055 28.7594 21.2695 N 0 0 0 0 0 0 0 0 0 0 0 0 475 56.1763 29.8361 19.1779 N 0 0 0 0 0 0 0 0 0 0 0 0 476 57.5862 29.5553 19.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 477 58.4003 30.7450 19.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 478 59.7312 30.9175 18.9893 N 0 3 0 0 0 0 0 0 0 0 0 0 479 60.7486 31.6572 19.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 480 61.5436 30.7214 20.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 481 59.5461 31.5450 17.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 482 58.9228 32.9542 17.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 483 53.7256 31.4617 19.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 484 54.2375 32.8517 20.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 485 55.4189 33.1560 19.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 486 53.1968 33.9646 19.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 487 52.8108 33.9282 18.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 488 51.4568 34.1361 18.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 489 50.9712 33.5080 17.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 490 49.6314 33.6776 16.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 491 48.7788 34.4475 17.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 492 47.4739 34.5146 16.9908 O 0 0 0 0 0 0 0 0 0 0 0 0 493 46.5492 35.3590 17.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 494 49.2385 35.0746 18.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 495 50.5653 34.9127 19.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 496 52.6985 30.4713 22.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 497 51.9766 31.3847 22.2229 O 0 0 0 0 0 0 0 0 0 0 0 0 498 52.5548 29.7565 23.7663 N 0 0 0 0 0 0 0 0 0 0 0 0 499 51.4031 30.1403 24.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 500 1 2 2 0 0 0 0 501 2 3 1 0 0 0 0 502 2 33 1 0 0 0 0 503 3 4 1 0 0 0 0 504 3 5 1 0 0 0 0 505 5 6 4 0 0 0 0 506 5 9 4 0 0 0 0 507 6 7 4 0 0 0 0 508 6 31 1 0 0 0 0 509 7 8 4 0 0 0 0 510 7 18 1 0 0 0 0 511 8 9 4 0 0 0 0 512 8 10 1 0 0 0 0 513 10 11 1 0 0 0 0 514 11 12 1 0 0 0 0 515 12 13 1 0 0 0 0 516 13 14 1 0 0 0 0 517 13 16 1 0 0 0 0 518 14 15 1 0 0 0 0 519 16 17 1 0 0 0 0 520 18 19 1 0 0 0 0 521 19 20 1 0 0 0 0 522 19 21 1 0 0 0 0 523 21 22 1 0 0 0 0 524 22 23 1 0 0 0 0 525 23 24 4 0 0 0 0 526 23 30 4 0 0 0 0 527 24 25 4 0 0 0 0 528 25 26 4 0 0 0 0 529 26 27 1 0 0 0 0 530 26 29 4 0 0 0 0 531 27 28 1 0 0 0 0 532 29 30 4 0 0 0 0 533 31 32 2 0 0 0 0 534 31 33 1 0 0 0 0 535 33 34 1 0 0 0 0 536M CHG 1 13 1 537M END 538> <HBA> 539[1, 20, 22, 27, 32] 540 541> <HBD> 542[10, 20] 543 544> <ACD_NUMBER> 545MFCD02579135 546 547> <SCORE> 548-213.630 549 550> <MOLID> 551MFCD02579135 552 553$$$$ 554MFCD02681468 555 ChemPy 3D 0 556 557 34 38 0 0 1 0 0 0 0 0999 V2000 558 51.9807 31.4369 21.8034 O 0 0 0 0 0 0 0 0 0 0 0 0 559 52.7630 30.5503 22.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 560 53.9436 30.2925 21.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 561 54.2618 31.5102 20.2651 N 0 3 0 0 0 0 0 0 0 0 0 0 562 55.0469 31.1629 19.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 563 55.3212 32.3622 18.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 564 55.9338 33.4583 18.9366 N 0 0 0 0 0 0 0 0 0 0 0 0 565 55.1882 33.8114 20.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 566 54.9573 32.6255 21.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 567 57.0938 34.1675 18.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 568 57.6584 34.9062 19.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 569 57.6893 33.8998 17.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 570 58.8206 34.8715 16.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 571 59.3331 34.6938 15.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 572 59.5323 33.3661 15.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 573 60.2983 33.0540 14.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 574 60.5963 31.7369 13.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 575 60.1144 30.7145 14.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 576 59.3120 30.9822 15.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 577 59.0205 32.3100 16.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 578 58.2197 32.5576 17.2226 O 0 0 0 0 0 0 0 0 0 0 0 0 579 52.6862 29.7742 23.2699 N 0 0 0 0 0 0 0 0 0 0 0 0 580 51.6526 30.1799 24.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 581 50.2364 29.9692 23.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 582 49.1641 30.2745 24.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 583 49.3598 31.6741 25.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 584 50.7401 31.8891 25.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 585 51.8263 31.6036 24.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 586 53.5320 28.6536 23.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 587 53.7309 27.6590 22.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 588 54.5187 26.5723 22.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 589 55.1909 26.4062 23.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 590 55.0093 27.3667 24.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 591 54.2021 28.4630 24.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 592 1 2 2 0 0 0 0 593 2 3 1 0 0 0 0 594 2 22 1 0 0 0 0 595 3 4 1 0 0 0 0 596 4 5 1 0 0 0 0 597 4 9 1 0 0 0 0 598 5 6 1 0 0 0 0 599 6 7 1 0 0 0 0 600 7 8 1 0 0 0 0 601 7 10 1 0 0 0 0 602 8 9 1 0 0 0 0 603 10 11 2 0 0 0 0 604 10 12 1 0 0 0 0 605 12 13 1 0 0 0 0 606 12 21 1 0 0 0 0 607 13 14 1 0 0 0 0 608 14 15 1 0 0 0 0 609 15 16 4 0 0 0 0 610 15 20 4 0 0 0 0 611 16 17 4 0 0 0 0 612 17 18 4 0 0 0 0 613 18 19 4 0 0 0 0 614 19 20 4 0 0 0 0 615 20 21 1 0 0 0 0 616 22 23 1 0 0 0 0 617 22 29 1 0 0 0 0 618 23 24 1 0 0 0 0 619 23 28 1 0 0 0 0 620 24 25 1 0 0 0 0 621 25 26 1 0 0 0 0 622 26 27 1 0 0 0 0 623 27 28 1 0 0 0 0 624 29 30 4 0 0 0 0 625 29 34 4 0 0 0 0 626 30 31 4 0 0 0 0 627 31 32 4 0 0 0 0 628 32 33 4 0 0 0 0 629 33 34 4 0 0 0 0 630M CHG 1 4 1 631M END 632> <HBA> 633[1, 11, 14, 21] 634 635> <HBD> 636[] 637 638> <ACD_NUMBER> 639MFCD02681468 640 641> <SCORE> 642-213.462 643 644> <MOLID> 645MFCD02681468 646 647$$$$ 648MFCD00141070 649 ChemPy 3D 0 650 651 36 39 0 0 1 0 0 0 0 0999 V2000 652 51.4849 32.1904 22.8311 O 0 0 0 0 0 0 0 0 0 0 0 0 653 52.4119 31.4512 22.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 654 52.8058 30.3124 23.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 655 53.7269 29.3533 23.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 656 54.0944 28.2939 23.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 657 55.1087 27.2934 23.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 658 56.0188 27.8838 22.3819 F 0 0 0 0 0 0 0 0 0 0 0 0 659 55.8471 26.7326 24.2123 F 0 0 0 0 0 0 0 0 0 0 0 0 660 54.5508 26.2833 22.5188 F 0 0 0 0 0 0 0 0 0 0 0 0 661 53.6169 28.1888 25.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 662 52.7348 29.1129 25.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 663 52.3216 30.2005 24.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 664 53.2461 31.5204 21.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 665 52.8729 32.5723 20.6511 N 0 0 0 0 0 0 0 0 0 0 0 0 666 53.6642 32.7367 19.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 667 53.3269 33.8041 18.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 668 51.8071 34.0124 18.4955 N 0 3 0 0 0 0 0 0 0 0 0 0 669 51.3852 34.1064 17.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 670 49.8696 34.1642 16.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 671 49.2955 35.2444 17.8005 N 0 0 0 0 0 0 0 0 0 0 0 0 672 49.7635 35.2630 19.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 673 51.2899 35.2057 19.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 674 48.0118 35.7850 17.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 675 46.9938 35.0497 16.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 676 45.7526 35.5572 16.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 677 45.4570 36.8695 16.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 678 46.4490 37.6667 17.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 679 47.6827 37.1150 17.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 680 44.1408 37.2939 16.6255 O 0 0 0 0 0 0 0 0 0 0 0 0 681 43.8528 38.6561 16.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 682 54.9303 31.9406 19.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 683 54.9118 30.5586 19.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 684 56.0864 29.8582 19.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 685 57.2877 30.5556 19.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 686 57.2924 31.9349 18.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 687 56.1050 32.6529 19.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 688 1 2 2 0 0 0 0 689 2 3 1 0 0 0 0 690 2 13 1 0 0 0 0 691 3 4 4 0 0 0 0 692 3 12 4 0 0 0 0 693 4 5 4 0 0 0 0 694 5 6 1 0 0 0 0 695 5 10 4 0 0 0 0 696 6 7 1 0 0 0 0 697 6 8 1 0 0 0 0 698 6 9 1 0 0 0 0 699 10 11 4 0 0 0 0 700 11 12 4 0 0 0 0 701 13 14 1 0 0 0 0 702 14 15 2 0 0 0 0 703 15 16 1 0 0 0 0 704 15 31 1 0 0 0 0 705 16 17 1 0 0 0 0 706 17 18 1 0 0 0 0 707 17 22 1 0 0 0 0 708 18 19 1 0 0 0 0 709 19 20 1 0 0 0 0 710 20 21 1 0 0 0 0 711 20 23 1 0 0 0 0 712 21 22 1 0 0 0 0 713 23 24 4 0 0 0 0 714 23 28 4 0 0 0 0 715 24 25 4 0 0 0 0 716 25 26 4 0 0 0 0 717 26 27 4 0 0 0 0 718 26 29 1 0 0 0 0 719 27 28 4 0 0 0 0 720 29 30 1 0 0 0 0 721 31 32 4 0 0 0 0 722 31 36 4 0 0 0 0 723 32 33 4 0 0 0 0 724 33 34 4 0 0 0 0 725 34 35 4 0 0 0 0 726 35 36 4 0 0 0 0 727M CHG 1 17 1 728M END 729> <HBA> 730[1, 13, 14, 29] 731 732> <HBD> 733[] 734 735> <ACD_NUMBER> 736MFCD00141070 737 738> <SCORE> 739-213.240 740 741> <MOLID> 742MFCD00141070 743 744$$$$ 745MFCD02983625 746 ChemPy 3D 0 747 748 34 38 0 0 1 0 0 0 0 0999 V2000 749 52.9979 28.1544 24.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 750 53.3485 28.9040 23.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 751 54.5572 28.7145 22.5884 N 0 0 0 0 0 0 0 0 0 0 0 0 752 55.4722 27.5892 22.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 753 54.8928 29.5578 21.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 754 54.0970 30.5822 21.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 755 52.8782 30.9075 21.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 756 52.1858 31.8737 21.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 757 52.5262 29.9785 22.8107 N 0 0 0 0 0 0 0 0 0 0 0 0 758 51.2770 30.1623 23.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 759 54.7415 31.1315 20.0809 N 0 0 0 0 0 0 0 0 0 0 0 0 760 54.1661 32.1363 19.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 761 54.0701 33.5451 19.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 762 52.8858 34.3948 19.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 763 52.7365 34.4343 17.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 764 53.7227 35.0154 16.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 765 53.5724 35.0210 15.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 766 52.4014 34.4453 14.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 767 51.4797 33.8556 15.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 768 51.6161 33.8380 17.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 769 55.9564 30.5120 19.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 770 56.0391 29.4981 20.7693 N 0 0 0 0 0 0 0 0 0 0 0 0 771 56.8909 30.8723 19.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 772 57.7068 29.8250 18.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 773 58.1844 30.2341 17.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 774 58.7787 31.6080 17.0254 N 0 0 0 0 0 0 0 0 0 0 0 0 775 57.9935 32.6517 17.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 776 57.5475 32.1661 19.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 777 59.6689 31.9870 15.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 778 59.6631 31.3418 14.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 779 60.5422 31.7286 13.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 780 61.4449 32.7652 13.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 781 61.4512 33.4287 15.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 782 60.5751 33.0335 16.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 783 1 2 2 0 0 0 0 784 2 3 1 0 0 0 0 785 2 9 1 0 0 0 0 786 3 4 1 0 0 0 0 787 3 5 1 0 0 0 0 788 5 6 4 0 0 0 0 789 5 22 4 0 0 0 0 790 6 7 1 0 0 0 0 791 6 11 4 0 0 0 0 792 7 8 2 0 0 0 0 793 7 9 1 0 0 0 0 794 9 10 1 0 0 0 0 795 11 12 1 0 0 0 0 796 11 21 4 0 0 0 0 797 12 13 1 0 0 0 0 798 13 14 1 0 0 0 0 799 14 15 1 0 0 0 0 800 15 16 4 0 0 0 0 801 15 20 4 0 0 0 0 802 16 17 4 0 0 0 0 803 17 18 4 0 0 0 0 804 18 19 4 0 0 0 0 805 19 20 4 0 0 0 0 806 21 22 4 0 0 0 0 807 21 23 1 0 0 0 0 808 23 24 1 0 0 0 0 809 23 28 1 0 0 0 0 810 24 25 1 0 0 0 0 811 25 26 1 0 0 0 0 812 26 27 1 0 0 0 0 813 26 29 1 0 0 0 0 814 27 28 1 0 0 0 0 815 29 30 4 0 0 0 0 816 29 34 4 0 0 0 0 817 30 31 4 0 0 0 0 818 31 32 4 0 0 0 0 819 32 33 4 0 0 0 0 820 33 34 4 0 0 0 0 821M END 822> <HBA> 823[1, 8] 824 825> <HBD> 826[] 827 828> <ACD_NUMBER> 829MFCD02983625 830 831> <SCORE> 832-211.422 833 834> <MOLID> 835MFCD02983625 836 837$$$$ 838MFCD00115818 839 ChemPy 3D 0 840 841 31 33 0 0 1 0 0 0 0 0999 V2000 842 52.6910 31.9555 21.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 843 53.0299 30.7798 21.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 844 53.8939 30.1501 20.5653 N 0 0 0 0 0 0 0 0 0 0 0 0 845 54.9644 30.7484 19.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 846 55.8858 29.8642 19.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 847 56.9790 30.3434 18.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 848 57.1399 31.6972 18.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 849 56.2495 32.6178 18.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 850 55.1496 32.1307 19.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 851 58.2846 32.2826 17.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 852 58.1783 33.4053 17.0629 O 0 0 0 0 0 0 0 0 0 0 0 0 853 59.4294 31.4947 17.4872 N 0 0 0 0 0 0 0 0 0 0 0 0 854 60.6266 31.9368 16.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 855 61.5316 32.7897 17.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 856 62.1192 31.9754 18.7914 N 0 3 0 0 0 0 0 0 0 0 0 0 857 63.5924 32.3318 19.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 858 64.5131 31.6258 18.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 859 61.2804 32.0848 20.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 860 61.3123 30.7565 20.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 861 52.4844 29.8146 22.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 862 53.6301 29.1778 23.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 863 53.2122 28.7033 24.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 864 54.3006 27.7409 25.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 865 54.9244 27.2180 23.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 866 54.1961 27.9021 22.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 867 51.4453 30.4715 23.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 868 51.7691 31.5953 24.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 869 50.8180 32.2179 24.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 870 49.5276 31.7405 24.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 871 49.1658 30.6556 24.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 872 50.1319 29.9988 23.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 873 1 2 2 0 0 0 0 874 2 3 1 0 0 0 0 875 2 20 1 0 0 0 0 876 3 4 1 0 0 0 0 877 4 5 4 0 0 0 0 878 4 9 4 0 0 0 0 879 5 6 4 0 0 0 0 880 6 7 4 0 0 0 0 881 7 8 4 0 0 0 0 882 7 10 1 0 0 0 0 883 8 9 4 0 0 0 0 884 10 11 2 0 0 0 0 885 10 12 1 0 0 0 0 886 12 13 1 0 0 0 0 887 13 14 1 0 0 0 0 888 14 15 1 0 0 0 0 889 15 16 1 0 0 0 0 890 15 18 1 0 0 0 0 891 16 17 1 0 0 0 0 892 18 19 1 0 0 0 0 893 20 21 1 0 0 0 0 894 20 26 1 0 0 0 0 895 21 22 1 0 0 0 0 896 21 25 1 0 0 0 0 897 22 23 1 0 0 0 0 898 23 24 1 0 0 0 0 899 24 25 1 0 0 0 0 900 26 27 4 0 0 0 0 901 26 31 4 0 0 0 0 902 27 28 4 0 0 0 0 903 28 29 4 0 0 0 0 904 29 30 4 0 0 0 0 905 30 31 4 0 0 0 0 906M CHG 1 15 1 907M END 908> <HBA> 909[1, 11] 910 911> <HBD> 912[3, 12] 913 914> <ACD_NUMBER> 915MFCD00115818 916 917> <SCORE> 918-210.482 919 920> <MOLID> 921MFCD00115818 922 923$$$$ 924