1$name=Depicted 2Extended SDF File Header; Molecular Materials Informatics, Inc. 3$title=NIH MLP Probe Molecules 4 9 9 0 0 0 0 0 0 0 0999 V2000 5 -0.4293 4.8331 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 6 -0.4897 3.3651 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 7 0.9413 2.7918 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 8 0.8995 1.2865 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 9 2.0375 0.5941 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 10 2.0052 -0.8708 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 11 0.8377 -1.5121 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 12 -0.4154 -0.7530 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 13 -0.3871 0.5788 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 14 1 2 1 0 0 0 0 15 2 3 1 0 0 0 0 16 3 4 1 0 0 0 0 17 4 5 2 0 0 0 0 18 5 6 1 0 0 0 0 19 6 7 2 0 0 0 0 20 7 8 1 0 0 0 0 21 8 9 2 0 0 0 0 22 4 9 1 0 0 0 0 23M END 24> <Name> $type=string 25NS-0000001 26 27> <CDD Number> $type=string 28CDD-42166 29 30> <Lipinski score> $type=integer 310 32 33$$$$ 34 35Generated by Molecular Materials Informatics 36 37 17 19 0 0 0 0 0 0 0 0999 V2000 38 -1.0391 -4.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39 -1.0391 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40 -2.3381 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41 0.2598 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42 0.2598 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43 1.5588 -0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44 2.8579 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45 4.1570 -0.2251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 46 5.4558 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47 6.7549 -0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48 8.0539 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49 8.0539 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50 6.7549 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51 5.4558 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52 4.1570 -3.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54 1.5588 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55 1 2 1 0 0 0 0 56 2 3 2 0 0 0 0 57 2 4 1 0 0 0 0 58 4 5 2 0 0 0 0 59 5 6 1 0 0 0 0 60 6 7 2 0 0 0 0 61 7 8 1 0 0 0 0 62 8 9 1 0 0 0 0 63 9 10 2 0 0 0 0 64 10 11 1 0 0 0 0 65 11 12 2 0 0 0 0 66 12 13 1 0 0 0 0 67 13 14 2 0 0 0 0 68 9 14 1 0 0 0 0 69 14 15 1 0 0 0 0 70 15 16 1 0 0 0 0 71 7 16 1 0 0 0 0 72 16 17 2 0 0 0 0 73 4 17 1 0 0 0 0 74M END 75> <Name> 76NS-0000002 77 78> <CDD Number> 79CDD-206787 80 81> <Lipinski score> 821 83 84$$$$ 85 86Generated by Molecular Materials Informatics 87 88 17 19 0 0 0 0 0 0 0 0999 V2000 89 1.7211 2.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 90 1.7211 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 91 3.0202 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 92 4.3193 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 93 5.6184 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 94 5.6184 -1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 95 4.3193 -2.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 96 3.0202 -1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 97 1.7211 -2.1562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 98 0.4222 -1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 99 0.4222 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 100 -0.8769 -2.1562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 101 -0.8769 -3.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 102 -2.1760 -4.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 103 -3.4749 -3.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 104 -3.4749 -2.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 105 -2.1760 -1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 106 1 2 1 0 0 0 0 107 2 3 2 0 0 0 0 108 3 4 1 0 0 0 0 109 4 5 2 0 0 0 0 110 5 6 1 0 0 0 0 111 6 7 2 0 0 0 0 112 7 8 1 0 0 0 0 113 3 8 1 0 0 0 0 114 8 9 2 0 0 0 0 115 9 10 1 0 0 0 0 116 10 11 2 0 0 0 0 117 2 11 1 0 0 0 0 118 10 12 1 0 0 0 0 119 12 13 1 0 0 0 0 120 13 14 1 0 0 0 0 121 14 15 1 0 0 0 0 122 15 16 1 0 0 0 0 123 16 17 1 0 0 0 0 124 12 17 1 0 0 0 0 125M END 126> <Name> 127NS-0000003 128 129> <CDD Number> 130CDD-330869 131 132> <Lipinski score> 1331 134 135$$$$ 136 137Generated by Molecular Materials Informatics 138 139 20 21 0 0 0 0 0 0 0 0999 V2000 140 4.4817 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 141 4.4817 -0.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 142 3.1826 -1.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 143 1.8837 -0.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 144 3.1826 -2.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 145 4.4817 -3.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 146 4.4817 -4.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 147 3.1826 -5.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 148 1.8837 -4.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 149 1.8837 -3.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 150 0.5846 -2.6437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 151 -0.7145 -3.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 152 -0.7145 -4.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 153 -2.0134 -2.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 154 -3.3125 -3.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 155 -4.6116 -2.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 156 -4.6116 -1.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 157 -5.9107 -0.3938 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 158 -3.3125 -0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 159 -2.0134 -1.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 160 1 2 1 0 0 0 0 161 2 3 1 0 0 0 0 162 3 4 2 0 0 0 0 163 3 5 1 0 0 0 0 164 5 6 2 0 0 0 0 165 6 7 1 0 0 0 0 166 7 8 2 0 0 0 0 167 8 9 1 0 0 0 0 168 9 10 2 0 0 0 0 169 5 10 1 0 0 0 0 170 10 11 1 0 0 0 0 171 11 12 1 0 0 0 0 172 12 13 2 0 0 0 0 173 12 14 1 0 0 0 0 174 14 15 2 0 0 0 0 175 15 16 1 0 0 0 0 176 16 17 2 0 0 0 0 177 17 18 1 0 0 0 0 178 17 19 1 0 0 0 0 179 19 20 2 0 0 0 0 180 14 20 1 0 0 0 0 181M END 182> <Name> 183NS-0000004 184 185> <CDD Number> 186CDD-321941 187 188> <Lipinski score> 1891 190 191$$$$ 192 193Generated by Molecular Materials Informatics 194 195 31 32 0 0 0 0 0 0 0 0999 V2000 196 2.4357 2.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 197 2.4357 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 198 2.4357 -0.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 199 3.7348 -1.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 200 3.7348 -3.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 201 2.4357 -3.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 202 1.1366 -3.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 203 1.1366 -1.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 204 2.4357 -5.3812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 205 3.7348 -6.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 206 5.0339 -5.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 207 6.3328 -4.6312 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 208 5.7839 -6.6803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 209 4.2839 -4.0822 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 210 1.1366 -6.1312 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 211 1.8866 -7.4303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 212 0.3866 -4.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 213 -0.1623 -6.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 214 -0.1623 -8.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 215 -1.4614 -9.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 216 -2.7605 -8.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 217 -2.7605 -6.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 218 -1.4614 -6.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 219 3.9357 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 220 5.4357 0.6188 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 221 3.9357 -0.8813 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 222 3.9357 2.1188 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 223 0.9357 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 224 -0.5643 0.6188 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 225 0.9357 2.1188 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 226 0.9357 -0.8813 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 227 1 2 1 0 0 0 0 228 2 3 1 0 0 0 0 229 3 4 2 0 0 0 0 230 4 5 1 0 0 0 0 231 5 6 2 0 0 0 0 232 6 7 1 0 0 0 0 233 7 8 2 0 0 0 0 234 3 8 1 0 0 0 0 235 6 9 1 0 0 0 0 236 9 10 1 0 0 0 0 237 10 11 1 0 0 0 0 238 11 12 1 0 0 0 0 239 11 13 1 0 0 0 0 240 11 14 1 0 0 0 0 241 9 15 1 0 0 0 0 242 15 16 2 0 0 0 0 243 15 17 2 0 0 0 0 244 15 18 1 0 0 0 0 245 18 19 2 0 0 0 0 246 19 20 1 0 0 0 0 247 20 21 2 0 0 0 0 248 21 22 1 0 0 0 0 249 22 23 2 0 0 0 0 250 18 23 1 0 0 0 0 251 2 24 1 0 0 0 0 252 24 25 1 0 0 0 0 253 24 26 1 0 0 0 0 254 24 27 1 0 0 0 0 255 2 28 1 0 0 0 0 256 28 29 1 0 0 0 0 257 28 30 1 0 0 0 0 258 28 31 1 0 0 0 0 259M END 260> <Name> 261NS-0000005 262 263> <CDD Number> 264CDD-1378880 265 266> <Lipinski score> 2670 268 269$$$$ 270 271Generated by Molecular Materials Informatics 272 273 22 25 0 0 0 0 0 0 0 0999 V2000 274 -2.9220 -4.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 275 -1.6231 -4.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 276 -1.6231 -2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 277 -0.3240 -1.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 278 0.9751 -2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 279 0.9751 -4.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 280 -0.3240 -4.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 281 2.2740 -1.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 282 3.5731 -2.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 283 2.2740 -0.4432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 284 3.4876 0.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 285 3.0240 1.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 286 4.0278 2.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 287 5.4949 2.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 288 5.9585 1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 289 4.9549 0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 290 1.5240 1.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 291 1.0605 0.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 292 -0.4068 0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 293 -1.4104 1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 294 -0.9469 2.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 295 0.5203 2.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 296 1 2 1 0 0 0 0 297 2 3 2 0 0 0 0 298 3 4 1 0 0 0 0 299 4 5 2 0 0 0 0 300 5 6 1 0 0 0 0 301 6 7 2 0 0 0 0 302 2 7 1 0 0 0 0 303 5 8 1 0 0 0 0 304 8 9 2 0 0 0 0 305 8 10 1 0 0 0 0 306 10 11 1 0 0 0 0 307 11 12 2 0 0 0 0 308 12 13 1 0 0 0 0 309 13 14 2 0 0 0 0 310 14 15 1 0 0 0 0 311 15 16 2 0 0 0 0 312 11 16 1 0 0 0 0 313 12 17 1 0 0 0 0 314 17 18 2 0 0 0 0 315 10 18 1 0 0 0 0 316 18 19 1 0 0 0 0 317 19 20 2 0 0 0 0 318 20 21 1 0 0 0 0 319 21 22 2 0 0 0 0 320 17 22 1 0 0 0 0 321M END 322> <Name> 323NS-0000006 324 325> <CDD Number> 326CDD-334227 327 328> <Lipinski score> 3290 330 331$$$$ 332 333Generated by Molecular Materials Informatics 334 335 18 21 0 0 0 0 0 0 0 0999 V2000 336 3.7022 -4.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 337 2.4034 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 338 1.1043 -4.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 339 -0.1947 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 340 -0.1947 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 341 1.1043 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 342 2.4034 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 343 3.7022 -1.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 344 5.0013 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 345 6.3004 -1.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 346 7.5992 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 347 8.8983 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 348 10.1973 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 349 10.1973 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 350 8.8983 -4.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 351 7.5992 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 352 6.3004 -4.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 353 5.0013 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 354 1 2 1 0 0 0 0 355 2 3 2 0 0 0 0 356 3 4 1 0 0 0 0 357 4 5 2 0 0 0 0 358 5 6 1 0 0 0 0 359 6 7 2 0 0 0 0 360 2 7 1 0 0 0 0 361 7 8 1 0 0 0 0 362 8 9 1 0 0 0 0 363 9 10 2 0 0 0 0 364 10 11 1 0 0 0 0 365 11 12 2 0 0 0 0 366 12 13 1 0 0 0 0 367 13 14 2 0 0 0 0 368 14 15 1 0 0 0 0 369 15 16 2 0 0 0 0 370 11 16 1 0 0 0 0 371 16 17 1 0 0 0 0 372 17 18 2 0 0 0 0 373 1 18 1 0 0 0 0 374 9 18 1 0 0 0 0 375M END 376> <Name> 377NS-0000007 378 379> <CDD Number> 380CDD-13084 381 382> <Lipinski score> 3831 384 385$$$$ 386 387Generated by Molecular Materials Informatics 388 389 30 33 0 0 0 0 0 0 0 0999 V2000 390 -9.5153 -8.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 391 -9.5153 -6.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 392 -8.2162 -5.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 393 -8.2162 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 394 -6.9172 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 395 -5.6183 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 396 -5.6183 -5.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 397 -6.9172 -6.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 398 -4.3192 -3.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 399 -3.5693 -4.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 400 -5.0692 -2.3384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 401 -3.0202 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 402 -3.0202 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 403 -1.7211 -0.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 404 -0.4223 -1.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 405 -0.4223 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 406 -1.7211 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 407 0.8768 -0.6376 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 408 1.6268 -1.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 409 0.1268 0.6615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 410 2.1758 0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 411 2.1758 1.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 412 3.4747 2.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 413 4.7738 1.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 414 6.0728 2.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 415 7.3719 1.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 416 7.3719 0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 417 6.0728 -0.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 418 4.7738 0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 419 3.4747 -0.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 420 1 2 1 0 0 0 0 421 2 3 1 0 0 0 0 422 3 4 2 0 0 0 0 423 4 5 1 0 0 0 0 424 5 6 2 0 0 0 0 425 6 7 1 0 0 0 0 426 7 8 2 0 0 0 0 427 3 8 1 0 0 0 0 428 6 9 1 0 0 0 0 429 9 10 2 0 0 0 0 430 9 11 2 0 0 0 0 431 9 12 1 0 0 0 0 432 12 13 1 0 0 0 0 433 13 14 1 0 0 0 0 434 14 15 1 0 0 0 0 435 15 16 1 0 0 0 0 436 16 17 1 0 0 0 0 437 12 17 1 0 0 0 0 438 15 18 1 0 0 0 0 439 18 19 2 0 0 0 0 440 18 20 2 0 0 0 0 441 18 21 1 0 0 0 0 442 21 22 2 0 0 0 0 443 22 23 1 0 0 0 0 444 23 24 2 0 0 0 0 445 24 25 1 0 0 0 0 446 25 26 1 0 0 0 0 447 26 27 1 0 0 0 0 448 27 28 1 0 0 0 0 449 28 29 1 0 0 0 0 450 24 29 1 0 0 0 0 451 29 30 2 0 0 0 0 452 21 30 1 0 0 0 0 453M END 454> <Name> 455NS-0000008 456 457> <CDD Number> 458CDD-176209 459 460> <Lipinski score> 4611 462 463$$$$ 464 465Generated by Molecular Materials Informatics 466 467 23 26 0 0 0 0 0 0 0 0999 V2000 468 2.9167 -2.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 469 2.8873 -1.4254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 470 4.0831 -0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 471 3.5915 0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 472 4.7875 1.8027 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 473 6.0182 0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 474 7.4353 1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 475 5.5827 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 476 2.0918 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 477 1.6565 -0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 478 0.1956 -0.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 479 -0.2396 -2.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 480 -0.8298 0.1862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 481 -2.2906 -0.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 482 -3.3160 0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 483 -4.7767 0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 484 -5.2122 -0.8360 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 485 -5.8024 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 486 -5.3669 3.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 487 -3.9062 3.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 488 -2.8807 2.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 489 -0.3944 1.6217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 490 1.0664 1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 491 1 2 1 0 0 0 0 492 2 3 1 0 0 0 0 493 3 4 2 0 0 0 0 494 4 5 1 0 0 0 0 495 5 6 1 0 0 0 0 496 6 7 1 0 0 0 0 497 6 8 2 0 0 0 0 498 3 8 1 0 0 0 0 499 4 9 1 0 0 0 0 500 9 10 2 0 0 0 0 501 2 10 1 0 0 0 0 502 10 11 1 0 0 0 0 503 11 12 2 0 0 0 0 504 11 13 1 0 0 0 0 505 13 14 1 0 0 0 0 506 14 15 1 0 0 0 0 507 15 16 2 0 0 0 0 508 16 17 1 0 0 0 0 509 16 18 1 0 0 0 0 510 18 19 2 0 0 0 0 511 19 20 1 0 0 0 0 512 20 21 2 0 0 0 0 513 15 21 1 0 0 0 0 514 13 22 1 0 0 0 0 515 22 23 2 0 0 0 0 516 9 23 1 0 0 0 0 517M END 518> <Name> 519NS-0000009 520 521> <CDD Number> 522CDD-260745 523 524> <Lipinski score> 5251 526 527$$$$ 528 529Generated by Molecular Materials Informatics 530 531 25 29 0 0 0 0 0 0 0 0999 V2000 532 -2.8081 -3.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 533 -1.3081 -3.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 534 -0.5581 -4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 535 0.9419 -4.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 536 1.6919 -3.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 537 0.9419 -2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 538 -0.5581 -2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 539 -1.3081 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 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1552 12 13 2 0 0 0 0 1553 13 14 1 0 0 0 0 1554 10 14 1 0 0 0 0 1555 13 15 1 0 0 0 0 1556 15 16 2 0 0 0 0 1557 16 17 1 0 0 0 0 1558 17 18 1 0 0 0 0 1559 18 19 2 0 0 0 0 1560 19 20 1 0 0 0 0 1561 20 21 2 0 0 0 0 1562 21 22 1 0 0 0 0 1563 22 23 1 0 0 0 0 1564 22 24 2 0 0 0 0 1565 24 25 1 0 0 0 0 1566 25 26 2 0 0 0 0 1567 20 26 1 0 0 0 0 1568 26 27 1 0 0 0 0 1569 18 27 1 0 0 0 0 1570 27 28 1 0 0 0 0 1571 16 28 1 0 0 0 0 1572 28 29 2 0 0 0 0 1573M END 1574> <Name> 1575NS-0000026 1576 1577> <CDD Number> 1578CDD-1505424 1579 1580> <Lipinski score> 15810 1582 1583$$$$ 1584 1585Generated by Molecular Materials Informatics 1586 1587 32 36 0 0 0 0 0 0 0 0999 V2000 1588 8.0209 -12.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1589 6.5347 -12.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1590 5.9678 -11.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1591 4.4816 -10.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1592 3.9145 -9.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1593 4.8336 -8.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1594 6.3198 -8.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1595 6.8869 -9.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1596 4.2667 -6.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1597 2.8100 -6.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1598 2.6998 -5.1207 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1599 4.0885 -4.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1600 4.4460 -3.0969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1601 3.3633 -2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1602 1.9229 -2.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1603 3.7207 -0.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1604 2.6378 0.4358 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1605 2.9955 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1606 4.3842 2.4596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1607 4.2740 3.9556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1608 2.8173 4.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1609 2.0271 3.0382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1610 0.5278 3.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1611 -0.2623 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1612 -1.7616 1.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1613 -2.4707 3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1614 -1.6805 4.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1615 -0.1813 4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1616 0.6089 5.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1617 2.1082 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1618 2.8984 6.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1619 5.0569 -5.6992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1620 1 2 1 0 0 0 0 1621 2 3 1 0 0 0 0 1622 3 4 2 0 0 0 0 1623 4 5 1 0 0 0 0 1624 5 6 2 0 0 0 0 1625 6 7 1 0 0 0 0 1626 7 8 2 0 0 0 0 1627 3 8 1 0 0 0 0 1628 6 9 1 0 0 0 0 1629 9 10 2 0 0 0 0 1630 10 11 1 0 0 0 0 1631 11 12 1 0 0 0 0 1632 12 13 1 0 0 0 0 1633 13 14 1 0 0 0 0 1634 14 15 2 0 0 0 0 1635 14 16 1 0 0 0 0 1636 16 17 1 0 0 0 0 1637 17 18 1 0 0 0 0 1638 18 19 2 0 0 0 0 1639 19 20 1 0 0 0 0 1640 20 21 2 0 0 0 0 1641 21 22 1 0 0 0 0 1642 18 22 1 0 0 0 0 1643 22 23 1 0 0 0 0 1644 23 24 2 0 0 0 0 1645 24 25 1 0 0 0 0 1646 25 26 2 0 0 0 0 1647 26 27 1 0 0 0 0 1648 27 28 2 0 0 0 0 1649 23 28 1 0 0 0 0 1650 28 29 1 0 0 0 0 1651 29 30 2 0 0 0 0 1652 21 30 1 0 0 0 0 1653 30 31 1 0 0 0 0 1654 12 32 2 0 0 0 0 1655 9 32 1 0 0 0 0 1656M END 1657> <Name> 1658NS-0000027 1659 1660> <CDD Number> 1661CDD-2157928 1662 1663> <Lipinski score> 16640 1665 1666$$$$ 1667 1668Generated by Molecular Materials Informatics 1669 1670 27 31 0 0 0 0 0 0 0 0999 V2000 1671 6.8223 2.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1672 5.3551 2.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1673 4.8914 0.8320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1674 3.4243 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1675 2.9607 -0.9064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1676 3.9645 -2.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1677 3.5009 -3.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1678 2.0338 -3.7597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1679 1.0300 -2.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1680 1.4936 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1681 1.5702 -5.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1682 2.5740 -6.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1683 0.1029 -5.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1684 -0.5071 -6.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1685 -1.9989 -6.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1686 -2.3107 -5.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1687 -1.0117 -4.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1688 2.4205 1.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1689 2.8842 3.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1690 1.6705 3.9431 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1691 0.4571 3.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1692 0.9205 1.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1693 -0.0831 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1694 -1.5504 0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1695 -2.0138 2.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1696 -1.0102 3.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1697 4.3514 3.3733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1698 1 2 1 0 0 0 0 1699 2 3 2 0 0 0 0 1700 3 4 1 0 0 0 0 1701 4 5 1 0 0 0 0 1702 5 6 1 0 0 0 0 1703 6 7 1 0 0 0 0 1704 7 8 1 0 0 0 0 1705 8 9 1 0 0 0 0 1706 9 10 1 0 0 0 0 1707 5 10 1 0 0 0 0 1708 8 11 1 0 0 0 0 1709 11 12 2 0 0 0 0 1710 11 13 1 0 0 0 0 1711 13 14 2 0 0 0 0 1712 14 15 1 0 0 0 0 1713 15 16 2 0 0 0 0 1714 16 17 1 0 0 0 0 1715 13 17 1 0 0 0 0 1716 4 18 2 0 0 0 0 1717 18 19 1 0 0 0 0 1718 19 20 1 0 0 0 0 1719 20 21 1 0 0 0 0 1720 21 22 2 0 0 0 0 1721 18 22 1 0 0 0 0 1722 22 23 1 0 0 0 0 1723 23 24 1 0 0 0 0 1724 24 25 1 0 0 0 0 1725 25 26 1 0 0 0 0 1726 21 26 1 0 0 0 0 1727 19 27 2 0 0 0 0 1728 2 27 1 0 0 0 0 1729M END 1730> <Name> 1731NS-0000028 1732 1733> <CDD Number> 1734CDD-211382 1735 1736> <Lipinski score> 17371 1738 1739$$$$ 1740 1741Generated by Molecular Materials Informatics 1742 1743 27 30 0 0 0 0 0 0 0 0999 V2000 1744 -7.4026 2.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1745 -5.9759 3.4466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1746 -5.6640 4.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1747 -4.8613 2.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1748 -3.4346 2.9064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1749 -2.3199 1.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1750 -0.8933 2.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1751 0.2214 1.3626 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1752 1.6480 1.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1753 2.1114 3.2526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1754 3.6114 3.2526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1755 4.0751 1.8260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1756 2.8614 0.9444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1757 2.8614 -0.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1758 4.1605 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1759 5.4596 -0.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1760 6.7587 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1761 6.7587 -2.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1762 5.4596 -3.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1763 4.1605 -2.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1764 2.8614 -3.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1765 1.5625 -2.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1766 1.5625 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1767 -2.6319 0.4355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1768 -4.0584 -0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1769 -4.3702 -1.4953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1770 -5.1731 0.9756 0.0000 N 0 0 0 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0 0 0 0 1819 2.5328 -7.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1820 2.5328 -8.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1821 1.2339 -9.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1822 -0.0652 -8.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1823 1.2339 -4.8223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1824 -0.0652 -4.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1825 -0.0652 -2.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1826 1.2339 -1.8223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1827 2.5328 -2.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1828 2.5328 -4.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1829 1.2339 -0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1830 -0.0652 0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1831 -1.4918 -0.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1832 -2.3734 1.1777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1833 -1.4918 2.3912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1834 -1.9554 3.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1835 -0.9516 4.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1836 -1.4152 6.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1837 -0.4114 7.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1838 1.0557 7.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1839 2.0595 8.2767 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1840 1.5193 5.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1841 0.5155 4.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1842 -0.0652 1.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1843 1.2339 2.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1844 2.5328 1.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1845 2.5328 0.4277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1846 1 2 1 0 0 0 0 1847 2 3 2 0 0 0 0 1848 3 4 1 0 0 0 0 1849 4 5 2 0 0 0 0 1850 5 6 1 0 0 0 0 1851 6 7 2 0 0 0 0 1852 2 7 1 0 0 0 0 1853 3 8 1 0 0 0 0 1854 8 9 1 0 0 0 0 1855 9 10 1 0 0 0 0 1856 10 11 1 0 0 0 0 1857 11 12 1 0 0 0 0 1858 12 13 1 0 0 0 0 1859 8 13 1 0 0 0 0 1860 11 14 1 0 0 0 0 1861 14 15 2 0 0 0 0 1862 15 16 1 0 0 0 0 1863 16 17 2 0 0 0 0 1864 17 18 1 0 0 0 0 1865 18 19 1 0 0 0 0 1866 19 20 1 0 0 0 0 1867 20 21 2 0 0 0 0 1868 21 22 1 0 0 0 0 1869 22 23 2 0 0 0 0 1870 23 24 1 0 0 0 0 1871 23 25 1 0 0 0 0 1872 25 26 2 0 0 0 0 1873 20 26 1 0 0 0 0 1874 18 27 1 0 0 0 0 1875 15 27 1 0 0 0 0 1876 27 28 2 0 0 0 0 1877 28 29 1 0 0 0 0 1878 29 30 2 0 0 0 0 1879 14 30 1 0 0 0 0 1880M END 1881> <Name> 1882NS-0000030 1883 1884> <CDD Number> 1885CDD-133639 1886 1887> <Lipinski score> 18881 1889 1890$$$$ 1891 1892Generated by Molecular Materials Informatics 1893 1894 22 24 0 0 0 0 0 0 0 0999 V2000 1895 -5.4884 -7.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1896 -5.4884 -5.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1897 -4.1893 -5.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1898 -4.1893 -3.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1899 -2.8902 -2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1900 -2.8902 -1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1901 -1.5914 -0.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1902 -0.2923 -1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1903 -0.2923 -2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1904 -1.5914 -3.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1905 1.0068 -0.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1906 1.0068 0.7687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1907 2.3057 1.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1908 2.3057 3.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1909 3.6047 3.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1910 3.6047 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1911 4.9038 1.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1912 6.2029 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1913 6.2029 -0.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1914 4.9038 -1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1915 3.6047 -0.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1916 2.3057 -1.4813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1917 1 2 1 0 0 0 0 1918 2 3 1 0 0 0 0 1919 3 4 1 0 0 0 0 1920 4 5 1 0 0 0 0 1921 5 6 2 0 0 0 0 1922 6 7 1 0 0 0 0 1923 7 8 2 0 0 0 0 1924 8 9 1 0 0 0 0 1925 9 10 2 0 0 0 0 1926 5 10 1 0 0 0 0 1927 8 11 1 0 0 0 0 1928 11 12 2 0 0 0 0 1929 12 13 1 0 0 0 0 1930 13 14 1 0 0 0 0 1931 14 15 1 0 0 0 0 1932 13 16 2 0 0 0 0 1933 16 17 1 0 0 0 0 1934 17 18 2 0 0 0 0 1935 18 19 1 0 0 0 0 1936 19 20 2 0 0 0 0 1937 20 21 1 0 0 0 0 1938 16 21 1 0 0 0 0 1939 21 22 2 0 0 0 0 1940 11 22 1 0 0 0 0 1941M END 1942> <Name> 1943NS-0000031 1944 1945> <CDD Number> 1946CDD-214555 1947 1948> <Lipinski score> 19491 1950 1951$$$$ 1952 1953Generated by Molecular Materials Informatics 1954 1955 30 33 0 0 0 0 0 0 0 0999 V2000 1956 0.2761 14.7006 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1957 -0.3341 13.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1958 0.5475 12.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1959 -0.0624 10.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1960 -1.5542 10.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1961 -2.4359 11.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1962 -1.8259 13.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1963 -2.1644 9.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1964 -3.6560 9.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1965 -1.2826 8.0060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1966 -1.8928 6.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1967 -1.0112 5.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1968 -0.1293 4.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1969 0.7523 2.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1970 0.1421 1.6249 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1971 1.0237 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1972 2.5237 0.4112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1973 2.9873 -1.0153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1974 1.7737 -1.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1975 0.5603 -1.0153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1976 1.7737 -3.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1977 3.0728 -4.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1978 4.3718 -3.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1979 5.6709 -4.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1980 5.6709 -5.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1981 4.3718 -6.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1982 3.0728 -5.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1983 1.7737 -6.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1984 0.4748 -5.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1985 0.4748 -4.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1986 1 2 1 0 0 0 0 1987 2 3 2 0 0 0 0 1988 3 4 1 0 0 0 0 1989 4 5 2 0 0 0 0 1990 5 6 1 0 0 0 0 1991 6 7 2 0 0 0 0 1992 2 7 1 0 0 0 0 1993 5 8 1 0 0 0 0 1994 8 9 2 0 0 0 0 1995 8 10 1 0 0 0 0 1996 10 11 1 0 0 0 0 1997 11 12 1 0 0 0 0 1998 12 13 3 0 0 0 0 1999 13 14 1 0 0 0 0 2000 14 15 1 0 0 0 0 2001 15 16 1 0 0 0 0 2002 16 17 2 0 0 0 0 2003 17 18 1 0 0 0 0 2004 18 19 2 0 0 0 0 2005 19 20 1 0 0 0 0 2006 16 20 1 0 0 0 0 2007 19 21 1 0 0 0 0 2008 21 22 2 0 0 0 0 2009 22 23 1 0 0 0 0 2010 23 24 2 0 0 0 0 2011 24 25 1 0 0 0 0 2012 25 26 2 0 0 0 0 2013 26 27 1 0 0 0 0 2014 22 27 1 0 0 0 0 2015 27 28 2 0 0 0 0 2016 28 29 1 0 0 0 0 2017 29 30 2 0 0 0 0 2018 21 30 1 0 0 0 0 2019M END 2020> <Name> 2021NS-0000032 2022 2023> <CDD Number> 2024CDD-2157882 2025 2026> <Lipinski score> 20271 2028 2029$$$$ 2030 2031Generated by Molecular Materials Informatics 2032 2033 22 25 0 0 0 0 0 0 0 0999 V2000 2034 1.2991 -5.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2035 1.2991 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2036 0.0000 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2037 0.0000 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2038 1.2991 -0.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2039 2.5980 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2040 2.5980 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2041 1.2991 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2042 0.0000 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2043 -1.4265 1.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2044 -2.3082 2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2045 -1.4265 3.6510 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2046 0.0000 3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2047 1.2991 3.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2048 2.5980 3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2049 2.5980 1.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2050 0.0000 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2051 0.0000 -7.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2052 -1.2991 -8.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2053 -2.5980 -7.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2054 -2.5980 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2055 -1.2991 -5.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2056 1 2 1 0 0 0 0 2057 2 3 1 0 0 0 0 2058 3 4 1 0 0 0 0 2059 4 5 1 0 0 0 0 2060 5 6 1 0 0 0 0 2061 6 7 1 0 0 0 0 2062 2 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C 0 0 0 0 0 0 0 0 0 0 0 0 2104 1.5914 -3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2105 0.2923 -2.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2106 -1.0068 -3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2107 -2.3057 -2.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2108 -3.6048 -3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2109 -4.9039 -2.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2110 -4.9039 -0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2111 -3.6048 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2112 -2.3057 -0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2113 -1.0068 -0.0562 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2114 1 2 1 0 0 0 0 2115 2 3 2 0 0 0 0 2116 2 4 1 0 0 0 0 2117 4 5 2 0 0 0 0 2118 5 6 1 0 0 0 0 2119 6 7 2 0 0 0 0 2120 7 8 1 0 0 0 0 2121 8 9 2 0 0 0 0 2122 4 9 1 0 0 0 0 2123 9 10 1 0 0 0 0 2124 10 11 1 0 0 0 0 2125 11 12 1 0 0 0 0 2126 12 13 2 0 0 0 0 2127 13 14 1 0 0 0 0 2128 14 15 2 0 0 0 0 2129 15 16 1 0 0 0 0 2130 16 17 2 0 0 0 0 2131 12 17 1 0 0 0 0 2132 17 18 1 0 0 0 0 2133M END 2134> <Name> 2135NS-0000034 2136 2137> <CDD 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0 0 0 0 0 2235 -2.8762 -3.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2236 -1.9946 -4.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2237 -0.5028 -4.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2238 0.2472 -3.1201 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2239 1.7144 -3.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2240 2.8291 -2.4283 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2241 1.8711 -4.9237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2242 3.1702 -5.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2243 4.4691 -4.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2244 5.7681 -5.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2245 7.0672 -4.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2246 7.0672 -3.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2247 8.3662 -5.6737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2248 9.6651 -4.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2249 9.6651 -3.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2250 10.9642 -2.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2251 12.2632 -3.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2252 13.5621 -2.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2253 14.8612 -3.4238 0.0000 O 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6717 6718 22 24 0 0 0 0 0 0 0 0999 V2000 6719 1.2830 -5.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6720 -0.1843 -5.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6721 -0.6478 -7.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6722 -2.1150 -7.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6723 -3.1187 -6.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6724 -2.6552 -4.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6725 -1.1879 -4.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6726 -0.7245 -3.1885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6727 0.7428 -2.8767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6728 1.2062 -1.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6729 0.3246 -0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6730 -1.1754 -0.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6731 1.2062 0.9769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6732 0.7428 2.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6733 1.7464 3.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6734 1.2830 4.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6735 2.6328 0.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6736 3.9319 1.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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2 0 0 0 0 8192 18 21 1 0 0 0 0 8193 21 22 2 0 0 0 0 8194 22 23 1 0 0 0 0 8195 23 24 2 0 0 0 0 8196 24 25 1 0 0 0 0 8197 25 26 2 0 0 0 0 8198 21 26 1 0 0 0 0 8199 25 27 1 0 0 0 0 8200 27 28 1 0 0 0 0 8201 27 29 2 0 0 0 0 8202 11 30 1 0 0 0 0 8203 30 31 3 0 0 0 0 8204M CHG 2 27 1 28 -1 8205M END 8206> <Name> 8207NS-0000120 8208 8209> <CDD Number> 8210CDD-2157914 8211 8212> <Lipinski score> 82130 8214 8215$$$$ 8216 8217Generated by Molecular Materials Informatics 8218 8219 20 21 0 0 0 0 0 0 0 0999 V2000 8220 -5.3583 -0.0563 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8221 -4.0593 -0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8222 -2.7604 -0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8223 -1.4613 -0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8224 -1.4613 -2.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8225 -0.1623 -3.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8226 1.1366 -2.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8227 2.4356 -3.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8228 3.7347 -2.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8229 5.0337 -3.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8230 6.3326 -2.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8231 7.6317 -3.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8232 7.6317 -4.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8233 8.9307 -5.3062 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8234 6.3326 -5.3062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8235 5.0337 -4.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8236 3.7347 -5.3062 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8237 -2.7604 -3.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8238 -2.7604 -4.5562 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8239 -4.0593 -2.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8240 1 2 1 0 0 0 0 8241 2 3 2 0 0 0 0 8242 3 4 1 0 0 0 0 8243 4 5 2 0 0 0 0 8244 5 6 1 0 0 0 0 8245 6 7 1 0 0 0 0 8246 7 8 1 0 0 0 0 8247 8 9 1 0 0 0 0 8248 9 10 1 0 0 0 0 8249 10 11 2 0 0 0 0 8250 11 12 1 0 0 0 0 8251 12 13 2 0 0 0 0 8252 13 14 1 0 0 0 0 8253 13 15 1 0 0 0 0 8254 15 16 2 0 0 0 0 8255 10 16 1 0 0 0 0 8256 16 17 1 0 0 0 0 8257 5 18 1 0 0 0 0 8258 18 19 1 0 0 0 0 8259 18 20 2 0 0 0 0 8260 2 20 1 0 0 0 0 8261M END 8262> <Name> 8263NS-0000121 8264 8265> <CDD Number> 8266CDD-2157930 8267 8268> <Lipinski score> 82691 8270 8271$$$$ 8272 8273Generated by Molecular Materials Informatics 8274 8275 33 34 0 0 0 0 0 0 0 0999 V2000 8276 -4.3609 -0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8277 -5.8282 -0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8278 -7.2952 -1.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8279 -6.1400 0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8280 -5.5162 -2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8281 -6.6309 -3.2717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8282 -8.0576 -2.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8283 -8.3694 -1.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8284 -9.1722 -3.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8285 -8.8603 -5.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8286 -9.9751 -6.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8287 -11.4016 -5.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8288 -12.5163 -6.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8289 -11.7136 -4.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8290 -13.1402 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0 0 0 8309 1 2 1 0 0 0 0 8310 2 3 1 0 0 0 0 8311 2 4 1 0 0 0 0 8312 2 5 1 0 0 0 0 8313 5 6 1 1 0 0 0 8314 6 7 1 0 0 0 0 8315 7 8 2 0 0 0 0 8316 7 9 1 0 0 0 0 8317 9 10 2 0 0 0 0 8318 10 11 1 0 0 0 0 8319 11 12 2 0 0 0 0 8320 12 13 1 0 0 0 0 8321 12 14 1 0 0 0 0 8322 14 15 1 0 0 0 0 8323 14 16 2 0 0 0 0 8324 9 16 1 0 0 0 0 8325 5 17 1 0 0 0 0 8326 17 18 2 0 0 0 0 8327 17 19 1 0 0 0 0 8328 19 20 1 0 0 0 0 8329 20 21 1 0 0 0 0 8330 21 22 1 0 0 0 0 8331 22 23 1 0 0 0 0 8332 19 23 1 0 0 0 0 8333 23 24 1 6 0 0 0 8334 24 25 2 0 0 0 0 8335 24 26 1 0 0 0 0 8336 27 26 1 6 0 0 0 8337 27 28 1 0 0 0 0 8338 28 29 1 0 0 0 0 8339 29 30 1 0 0 0 0 8340 29 31 2 0 0 0 0 8341 27 32 1 0 0 0 0 8342 32 33 3 0 0 0 0 8343M END 8344> <Name> 8345NS-0000122 8346 8347> <CDD Number> 8348CDD-2157916 8349 8350> <Lipinski score> 83511 8352 8353$$$$ 8354 8355Generated by Molecular Materials Informatics 8356 8357 36 40 0 0 0 0 0 0 0 0999 V2000 8358 -7.3391 6.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8359 -6.0400 7.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8360 -4.7412 6.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8361 -3.4421 7.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8362 -2.1430 6.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8363 -2.1430 4.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8364 -3.4421 4.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8365 -4.7412 4.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8366 -0.8441 4.1437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8367 0.4549 4.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8368 1.7540 4.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8369 1.7540 2.6437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8370 3.0531 1.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8371 4.3520 2.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8372 5.6510 1.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8373 6.9501 2.6437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8374 8.2490 1.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8375 8.2490 0.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8376 9.5481 2.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8377 10.8471 1.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8378 12.1462 2.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8379 12.1462 4.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8380 13.4451 1.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8381 14.8716 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8382 15.7534 1.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8383 14.8716 -0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8384 13.4451 0.3938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8385 12.1462 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8386 12.1462 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8387 13.4451 -2.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8388 10.8471 -2.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8389 9.5481 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8390 9.5481 -0.3562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8391 10.8471 0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8392 0.4549 1.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8393 -0.8441 2.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8394 1 2 1 0 0 0 0 8395 2 3 1 0 0 0 0 8396 3 4 2 0 0 0 0 8397 4 5 1 0 0 0 0 8398 5 6 2 0 0 0 0 8399 6 7 1 0 0 0 0 8400 7 8 2 0 0 0 0 8401 3 8 1 0 0 0 0 8402 6 9 1 0 0 0 0 8403 9 10 1 0 0 0 0 8404 10 11 1 0 0 0 0 8405 11 12 1 0 0 0 0 8406 12 13 1 0 0 0 0 8407 13 14 1 0 0 0 0 8408 14 15 1 0 0 0 0 8409 15 16 1 0 0 0 0 8410 16 17 1 0 0 0 0 8411 17 18 2 0 0 0 0 8412 17 19 1 0 0 0 0 8413 19 20 1 0 0 0 0 8414 20 21 1 0 0 0 0 8415 21 22 2 0 0 0 0 8416 21 23 1 0 0 0 0 8417 23 24 2 0 0 0 0 8418 24 25 1 0 0 0 0 8419 25 26 2 0 0 0 0 8420 26 27 1 0 0 0 0 8421 23 27 1 0 0 0 0 8422 27 28 1 0 0 0 0 8423 28 29 2 0 0 0 0 8424 29 30 1 0 0 0 0 8425 29 31 1 0 0 0 0 8426 31 32 2 0 0 0 0 8427 32 33 1 0 0 0 0 8428 33 34 2 0 0 0 0 8429 20 34 1 0 0 0 0 8430 28 34 1 0 0 0 0 8431 12 35 1 0 0 0 0 8432 35 36 1 0 0 0 0 8433 9 36 1 0 0 0 0 8434M END 8435> <Name> 8436NS-0000123 8437 8438> <CDD Number> 8439CDD-2157926 8440 8441> <Lipinski score> 84421 8443 8444$$$$ 8445 8446Generated by Molecular Materials Informatics 8447 8448 27 30 0 0 0 0 0 0 0 0999 V2000 8449 -9.0029 -4.5620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8450 -7.5029 -4.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8451 -6.7529 -3.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8452 -7.5029 -1.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8453 -5.2529 -3.2629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8454 -4.5029 -1.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8455 -5.2529 -0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8456 -4.5029 0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8457 -3.0029 0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8458 -2.2529 -0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8459 -3.0029 -1.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8460 -0.7529 -0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8461 0.1287 -1.8784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8462 1.5553 -1.4148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8463 1.5553 0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8464 0.1287 0.5487 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8465 2.8543 0.8352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8466 4.1534 0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8467 4.1534 -1.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8468 2.8543 -2.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8469 2.8543 -3.6648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8470 5.4523 0.8352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8471 5.4523 2.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8472 6.7514 3.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8473 8.0505 2.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8474 8.0505 0.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8475 6.7514 0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8476 1 2 1 0 0 0 0 8477 2 3 1 0 0 0 0 8478 3 4 2 0 0 0 0 8479 3 5 1 0 0 0 0 8480 5 6 1 0 0 0 0 8481 6 7 2 0 0 0 0 8482 7 8 1 0 0 0 0 8483 8 9 2 0 0 0 0 8484 9 10 1 0 0 0 0 8485 10 11 2 0 0 0 0 8486 6 11 1 0 0 0 0 8487 10 12 1 0 0 0 0 8488 12 13 2 0 0 0 0 8489 13 14 1 0 0 0 0 8490 14 15 1 0 0 0 0 8491 15 16 1 0 0 0 0 8492 12 16 1 0 0 0 0 8493 15 17 2 0 0 0 0 8494 17 18 1 0 0 0 0 8495 18 19 2 0 0 0 0 8496 19 20 1 0 0 0 0 8497 14 20 1 0 0 0 0 8498 20 21 2 0 0 0 0 8499 18 22 1 0 0 0 0 8500 22 23 1 0 0 0 0 8501 23 24 1 0 0 0 0 8502 24 25 1 0 0 0 0 8503 25 26 1 0 0 0 0 8504 26 27 1 0 0 0 0 8505 22 27 1 0 0 0 0 8506M END 8507> <Name> 8508NS-0000124 8509 8510> <CDD Number> 8511CDD-2157849 8512 8513> <Lipinski score> 85141 8515 8516$$$$ 8517 8518Generated by Molecular Materials Informatics 8519 8520 25 28 0 0 0 0 0 0 0 0999 V2000 8521 0.3195 -7.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8522 -0.5622 -6.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8523 -2.0622 -6.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8524 -2.5258 -5.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8525 -1.3122 -4.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8526 -1.3122 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8527 -0.0133 -2.1888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8528 -0.0133 -0.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8529 -1.3122 0.0612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8530 -1.3122 1.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8531 -0.0133 2.3112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8532 1.2858 1.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8533 2.5849 2.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8534 3.8840 1.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8535 3.8840 0.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8536 2.5849 -0.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8537 1.2858 0.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8538 5.1829 -0.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8539 6.5533 -0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8540 7.5569 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8541 6.8069 -2.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8542 7.4171 -3.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8543 8.9089 -4.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8544 5.3398 -2.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8545 -0.0987 -5.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8546 1 2 1 0 0 0 0 8547 2 3 2 0 0 0 0 8548 3 4 1 0 0 0 0 8549 4 5 2 0 0 0 0 8550 5 6 1 0 0 0 0 8551 6 7 1 0 0 0 0 8552 7 8 1 0 0 0 0 8553 8 9 2 0 0 0 0 8554 9 10 1 0 0 0 0 8555 10 11 2 0 0 0 0 8556 11 12 1 0 0 0 0 8557 12 13 2 0 0 0 0 8558 13 14 1 0 0 0 0 8559 14 15 2 0 0 0 0 8560 15 16 1 0 0 0 0 8561 16 17 2 0 0 0 0 8562 8 17 1 0 0 0 0 8563 12 17 1 0 0 0 0 8564 15 18 1 0 0 0 0 8565 18 19 2 0 0 0 0 8566 19 20 1 0 0 0 0 8567 20 21 2 0 0 0 0 8568 21 22 1 0 0 0 0 8569 22 23 1 0 0 0 0 8570 21 24 1 0 0 0 0 8571 18 24 1 0 0 0 0 8572 5 25 1 0 0 0 0 8573 2 25 1 0 0 0 0 8574M END 8575> <Name> 8576NS-0000125 8577 8578> <CDD Number> 8579CDD-1419141 8580 8581> <Lipinski score> 85821 8583 8584$$$$ 8585 8586Generated by Molecular Materials Informatics 8587 8588 25 27 0 0 0 0 0 0 0 0999 V2000 8589 -0.0325 0.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8590 1.2666 -0.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8591 1.2666 -1.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8592 2.5656 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8593 2.5656 -3.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8594 1.2666 -4.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8595 1.2666 -6.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8596 2.5656 -6.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8597 3.8647 -6.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8598 3.8647 -4.5188 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8599 5.1636 -6.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8600 5.1636 -8.2687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8601 3.8647 -9.0187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8602 3.8647 -10.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8603 5.1636 -11.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8604 5.1636 -12.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8605 6.4627 -13.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8606 3.8647 -13.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8607 2.5656 -12.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8608 1.2666 -13.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8609 2.5656 -11.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8610 2.5656 -8.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8611 1.2666 -9.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8612 -0.0325 -3.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8613 -0.0325 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8614 1 2 1 0 0 0 0 8615 2 3 1 0 0 0 0 8616 3 4 2 0 0 0 0 8617 4 5 1 0 0 0 0 8618 5 6 2 0 0 0 0 8619 6 7 1 0 0 0 0 8620 7 8 1 0 0 0 0 8621 8 9 2 0 0 0 0 8622 9 10 1 0 0 0 0 8623 9 11 1 0 0 0 0 8624 11 12 2 0 0 0 0 8625 12 13 1 0 0 0 0 8626 13 14 1 0 0 0 0 8627 14 15 2 0 0 0 0 8628 15 16 1 0 0 0 0 8629 16 17 1 0 0 0 0 8630 16 18 2 0 0 0 0 8631 18 19 1 0 0 0 0 8632 19 20 1 0 0 0 0 8633 19 21 2 0 0 0 0 8634 14 21 1 0 0 0 0 8635 13 22 1 0 0 0 0 8636 8 22 1 0 0 0 0 8637 22 23 2 0 0 0 0 8638 6 24 1 0 0 0 0 8639 24 25 2 0 0 0 0 8640 3 25 1 0 0 0 0 8641M END 8642> <Name> 8643NS-0000126 8644 8645> <CDD Number> 8646CDD-2157913 8647 8648> <Lipinski score> 86491 8650 8651$$$$ 8652 8653Generated by Molecular Materials Informatics 8654 8655 25 27 0 0 0 0 0 0 0 0999 V2000 8656 1.8837 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8657 1.8837 -0.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8658 3.1826 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8659 3.1826 -2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8660 4.4817 -3.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8661 1.8837 -3.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8662 0.5846 -2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8663 0.5846 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8664 -0.7145 -0.7312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8665 -0.7145 0.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8666 -2.0134 1.5187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8667 -2.7634 0.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 8697 16 17 2 0 0 0 0 8698 17 18 1 0 0 0 0 8699 18 19 2 0 0 0 0 8700 14 19 1 0 0 0 0 8701 6 20 1 0 0 0 0 8702 20 21 1 0 0 0 0 8703 21 22 1 0 0 0 0 8704 22 23 1 0 0 0 0 8705 23 24 1 0 0 0 0 8706 24 25 1 0 0 0 0 8707 20 25 1 0 0 0 0 8708M END 8709> <Name> 8710NS-0000127 8711 8712> <CDD Number> 8713CDD-2157915 8714 8715> <Lipinski score> 87160 8717 8718$$$$ 8719 8720Generated by Molecular Materials Informatics 8721 8722 22 24 0 0 0 0 0 0 0 0999 V2000 8723 0.4211 5.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8724 1.7202 5.1636 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8725 1.7202 3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8726 3.0191 2.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8727 3.0191 1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8728 1.7202 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8729 0.4211 1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8730 0.4211 2.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8731 1.7202 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8732 2.9336 -1.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8733 2.4702 -3.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8734 0.9702 -3.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8735 0.5065 -1.7180 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8736 0.0883 -4.3582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8737 0.6985 -5.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8738 -0.1831 -6.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8739 -1.6749 -6.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8740 -2.2851 -5.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8741 -1.4033 -4.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8742 -2.5566 -7.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8743 -1.9466 -9.3691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8744 -4.0484 -7.8420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8745 1 2 1 0 0 0 0 8746 2 3 1 0 0 0 0 8747 3 4 2 0 0 0 0 8748 4 5 1 0 0 0 0 8749 5 6 2 0 0 0 0 8750 6 7 1 0 0 0 0 8751 7 8 2 0 0 0 0 8752 3 8 1 0 0 0 0 8753 6 9 1 0 0 0 0 8754 9 10 2 0 0 0 0 8755 10 11 1 0 0 0 0 8756 11 12 2 0 0 0 0 8757 12 13 1 0 0 0 0 8758 9 13 1 0 0 0 0 8759 12 14 1 0 0 0 0 8760 14 15 1 0 0 0 0 8761 15 16 1 0 0 0 0 8762 16 17 1 0 0 0 0 8763 17 18 1 0 0 0 0 8764 18 19 1 0 0 0 0 8765 14 19 1 0 0 0 0 8766 17 20 1 0 0 0 0 8767 20 21 1 0 0 0 0 8768 20 22 2 0 0 0 0 8769M END 8770> <Name> 8771NS-0000128 8772 8773> <CDD Number> 8774CDD-2157900 8775 8776> <Lipinski score> 87771 8778 8779$$$$ 8780 8781Generated by Molecular Materials Informatics 8782 8783 48 53 0 0 0 0 0 0 0 0999 V2000 8784 10.9877 -3.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8785 9.5006 -3.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8786 8.9266 -4.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8787 7.4393 -5.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8788 8.5875 -2.3686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8789 7.1386 -2.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8790 5.8395 -2.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8791 4.6495 -2.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8792 5.4513 -0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8793 3.9642 -0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8794 3.0509 -1.5520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8795 3.6249 -2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8796 1.5639 -1.3562 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8797 1.3680 -2.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8798 1.7597 0.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8799 0.0766 -1.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8800 -0.8365 -2.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8801 -2.3236 -2.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8802 -2.8976 -0.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8803 -4.3849 -0.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8804 -4.9589 0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8805 -4.0458 2.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8806 -2.5585 1.8069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8807 -1.9845 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8808 -0.4974 0.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8809 6.2013 0.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8810 7.6502 1.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8811 8.9493 0.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8812 10.2482 1.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8813 10.2482 2.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8814 8.9493 3.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8815 7.6502 2.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8816 6.3511 3.3794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8817 5.0520 2.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8818 5.0520 1.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8819 3.7531 3.3794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8820 3.7531 4.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8821 2.4540 5.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8822 2.4540 7.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8823 3.7531 7.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8824 5.0520 7.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8825 6.3511 7.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8826 7.6502 7.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8827 7.6502 5.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8828 6.3511 4.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8829 5.0520 5.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8830 9.3375 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8831 10.8246 -1.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8832 2 1 1 1 0 0 0 8833 2 3 1 0 0 0 0 8834 3 4 1 0 0 0 0 8835 2 5 1 0 0 0 0 8836 5 6 1 0 0 0 0 8837 6 7 1 0 0 0 0 8838 7 8 1 1 0 0 0 8839 7 9 1 0 0 0 0 8840 9 10 1 6 0 0 0 8841 10 11 1 0 0 0 0 8842 11 12 1 0 0 0 0 8843 11 13 1 0 0 0 0 8844 13 14 2 0 0 0 0 8845 13 15 2 0 0 0 0 8846 13 16 1 0 0 0 0 8847 16 17 2 0 0 0 0 8848 17 18 1 0 0 0 0 8849 18 19 2 0 0 0 0 8850 19 20 1 0 0 0 0 8851 20 21 1 0 0 0 0 8852 21 22 1 0 0 0 0 8853 22 23 1 0 0 0 0 8854 23 24 1 0 0 0 0 8855 19 24 1 0 0 0 0 8856 24 25 2 0 0 0 0 8857 16 25 1 0 0 0 0 8858 9 26 1 0 0 0 0 8859 26 27 1 0 0 0 0 8860 27 28 2 0 0 0 0 8861 28 29 1 0 0 0 0 8862 29 30 2 0 0 0 0 8863 30 31 1 0 0 0 0 8864 31 32 2 0 0 0 0 8865 27 32 1 0 0 0 0 8866 32 33 1 0 0 0 0 8867 33 34 1 0 0 0 0 8868 34 35 2 0 0 0 0 8869 34 36 1 0 0 0 0 8870 36 37 1 0 0 0 0 8871 37 38 2 0 0 0 0 8872 38 39 1 0 0 0 0 8873 39 40 2 0 0 0 0 8874 40 41 1 0 0 0 0 8875 41 42 2 0 0 0 0 8876 42 43 1 0 0 0 0 8877 43 44 2 0 0 0 0 8878 44 45 1 0 0 0 0 8879 45 46 2 0 0 0 0 8880 37 46 1 0 0 0 0 8881 41 46 1 0 0 0 0 8882 28 47 1 0 0 0 0 8883 5 47 1 0 0 0 0 8884 47 48 2 0 0 0 0 8885M END 8886> <Name> 8887NS-0000129 8888 8889> <CDD Number> 8890CDD-2157854 8891 8892> <Lipinski score> 88931 8894 8895$$$$ 8896 8897Generated by Molecular Materials Informatics 8898 8899 33 37 0 0 0 0 0 0 0 0999 V2000 8900 -1.8334 -0.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8901 -0.3334 -0.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8902 0.5483 0.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8903 1.9748 0.0924 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8904 3.2739 0.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8905 4.5730 0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8906 4.5730 -1.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8907 3.2739 -2.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8908 1.9748 -1.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8909 0.5483 -1.8712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8910 0.0848 -3.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8911 1.0884 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8912 2.5557 -4.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8913 3.5594 -5.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8914 5.0266 -4.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8915 6.0303 -6.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8916 5.5668 -7.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8917 4.0995 -7.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8918 3.0959 -6.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8919 0.0848 1.9824 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8920 -1.3417 1.5190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8921 1.5113 2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8922 1.8232 3.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8923 3.2499 4.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8924 4.3644 3.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8925 4.0526 1.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8926 2.6261 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8927 -0.3788 3.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8928 -1.8459 3.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8929 -2.3096 5.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8930 -1.3057 6.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8931 0.1613 5.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8932 0.6250 4.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8933 1 2 1 0 0 0 0 8934 2 3 2 0 0 0 0 8935 3 4 1 0 0 0 0 8936 4 5 2 0 0 0 0 8937 5 6 1 0 0 0 0 8938 6 7 2 0 0 0 0 8939 7 8 1 0 0 0 0 8940 8 9 2 0 0 0 0 8941 4 9 1 0 0 0 0 8942 9 10 1 0 0 0 0 8943 2 10 1 0 0 0 0 8944 10 11 1 0 0 0 0 8945 11 12 1 0 0 0 0 8946 12 13 2 0 0 0 0 8947 13 14 1 0 0 0 0 8948 14 15 2 0 0 0 0 8949 15 16 1 0 0 0 0 8950 16 17 2 0 0 0 0 8951 17 18 1 0 0 0 0 8952 18 19 2 0 0 0 0 8953 14 19 1 0 0 0 0 8954 3 20 1 0 0 0 0 8955 20 21 2 0 0 0 0 8956 20 22 1 0 0 0 0 8957 22 23 2 0 0 0 0 8958 23 24 1 0 0 0 0 8959 24 25 2 0 0 0 0 8960 25 26 1 0 0 0 0 8961 26 27 2 0 0 0 0 8962 22 27 1 0 0 0 0 8963 20 28 1 0 0 0 0 8964 28 29 2 0 0 0 0 8965 29 30 1 0 0 0 0 8966 30 31 2 0 0 0 0 8967 31 32 1 0 0 0 0 8968 32 33 2 0 0 0 0 8969 28 33 1 0 0 0 0 8970M CHG 1 4 1 8971M END 8972> <Name> 8973NS-0000130 8974 8975> <CDD Number> 8976CDD-2157936 8977 8978> <Lipinski score> 89791 8980 8981$$$$ 8982 8983Generated by Molecular Materials Informatics 8984 8985 24 25 0 0 0 0 0 0 0 0999 V2000 8986 0.8316 2.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8987 0.8316 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8988 -0.6684 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8989 2.3316 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8990 0.8316 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8991 2.1307 -1.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8992 2.1307 -2.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8993 0.8316 -3.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8994 -0.4675 -2.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8995 -0.4675 -1.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8996 0.8316 -5.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8997 2.1307 -5.8687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8998 -0.4675 -5.8687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8999 -0.4675 -7.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9000 0.8316 -8.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9001 0.8316 -9.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9002 2.1307 -10.3687 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9003 -0.4675 -10.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9004 -0.4675 -11.8687 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9005 -1.7664 -9.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9006 -1.7664 -8.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9007 -3.0654 -7.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9008 -3.0654 -5.8687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9009 -4.3645 -8.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9010 1 2 1 0 0 0 0 9011 2 3 1 0 0 0 0 9012 2 4 1 0 0 0 0 9013 2 5 1 0 0 0 0 9014 5 6 2 0 0 0 0 9015 6 7 1 0 0 0 0 9016 7 8 2 0 0 0 0 9017 8 9 1 0 0 0 0 9018 9 10 2 0 0 0 0 9019 5 10 1 0 0 0 0 9020 8 11 1 0 0 0 0 9021 11 12 2 0 0 0 0 9022 11 13 1 0 0 0 0 9023 13 14 1 0 0 0 0 9024 14 15 2 0 0 0 0 9025 15 16 1 0 0 0 0 9026 16 17 1 0 0 0 0 9027 16 18 2 0 0 0 0 9028 18 19 1 0 0 0 0 9029 18 20 1 0 0 0 0 9030 20 21 2 0 0 0 0 9031 14 21 1 0 0 0 0 9032 21 22 1 0 0 0 0 9033 22 23 1 0 0 0 0 9034 22 24 2 0 0 0 0 9035M END 9036> <Name> 9037NS-0000131 9038 9039> <CDD Number> 9040CDD-2157906 9041 9042> <Lipinski score> 90430 9044 9045$$$$ 9046 9047Generated by Molecular Materials Informatics 9048 9049 32 35 0 0 0 0 0 0 0 0999 V2000 9050 -1.4637 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9051 -1.4637 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9052 -0.2502 -1.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9053 -0.7137 -3.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9054 -2.2137 -3.2404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9055 -2.6773 -1.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9056 0.1679 -4.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9057 1.6597 -4.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9058 -0.4421 -5.8244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9059 0.4396 -7.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9060 -0.1706 -8.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9061 -1.6624 -8.5649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9062 -2.5440 -7.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9063 -1.9339 -5.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9064 -2.2724 -9.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9065 -3.7642 -10.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9066 -4.3744 -11.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9067 -5.8660 -11.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9068 -6.7478 -10.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9069 -8.2394 -10.5623 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9070 -6.1376 -9.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9071 -4.6458 -8.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9072 -1.3908 -11.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9073 0.1010 -10.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9074 0.9826 -12.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9075 0.3725 -13.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9076 1.2543 -14.7891 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9077 -1.1191 -13.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9078 -2.0009 -12.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9079 1.1763 -1.3504 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9080 2.2910 -2.3540 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9081 1.4883 0.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9082 1 2 1 0 0 0 0 9083 2 3 2 0 0 0 0 9084 3 4 1 0 0 0 0 9085 4 5 2 0 0 0 0 9086 5 6 1 0 0 0 0 9087 2 6 1 0 0 0 0 9088 4 7 1 0 0 0 0 9089 7 8 2 0 0 0 0 9090 7 9 1 0 0 0 0 9091 9 10 1 0 0 0 0 9092 10 11 1 0 0 0 0 9093 11 12 1 0 0 0 0 9094 12 13 1 0 0 0 0 9095 13 14 1 0 0 0 0 9096 9 14 1 0 0 0 0 9097 12 15 1 0 0 0 0 9098 15 16 1 0 0 0 0 9099 16 17 2 0 0 0 0 9100 17 18 1 0 0 0 0 9101 18 19 2 0 0 0 0 9102 19 20 1 0 0 0 0 9103 19 21 1 0 0 0 0 9104 21 22 2 0 0 0 0 9105 16 22 1 0 0 0 0 9106 15 23 1 0 0 0 0 9107 23 24 2 0 0 0 0 9108 24 25 1 0 0 0 0 9109 25 26 2 0 0 0 0 9110 26 27 1 0 0 0 0 9111 26 28 1 0 0 0 0 9112 28 29 2 0 0 0 0 9113 23 29 1 0 0 0 0 9114 3 30 1 0 0 0 0 9115 30 31 1 0 0 0 0 9116 30 32 2 0 0 0 0 9117M CHG 2 30 1 31 -1 9118M END 9119> <Name> 9120NS-0000132 9121 9122> <CDD Number> 9123CDD-2157898 9124 9125> <Lipinski score> 91261 9127 9128$$$$ 9129 9130Generated by Molecular Materials Informatics 9131 9132 22 24 0 0 0 0 0 0 0 0999 V2000 9133 1.8522 -7.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9134 0.8486 -6.2003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9135 1.3120 -4.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9136 2.7793 -4.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9137 0.3084 -3.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9138 0.7718 -2.2325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9139 -0.1098 -1.0189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9140 0.7718 0.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9141 2.1984 -0.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9142 3.4975 0.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9143 4.7966 -0.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9144 4.7966 -1.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9145 3.4975 -2.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9146 2.1984 -1.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9147 0.3084 1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9148 -1.1589 1.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9149 -1.6224 3.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9150 -0.6187 4.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9151 0.8486 4.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9152 1.8522 5.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9153 1.3887 6.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9154 1.3120 2.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9155 1 2 1 0 0 0 0 9156 2 3 1 0 0 0 0 9157 3 4 2 0 0 0 0 9158 3 5 1 0 0 0 0 9159 5 6 1 0 0 0 0 9160 6 7 1 0 0 0 0 9161 7 8 2 0 0 0 0 9162 8 9 1 0 0 0 0 9163 9 10 2 0 0 0 0 9164 10 11 1 0 0 0 0 9165 11 12 2 0 0 0 0 9166 12 13 1 0 0 0 0 9167 13 14 2 0 0 0 0 9168 6 14 1 0 0 0 0 9169 9 14 1 0 0 0 0 9170 8 15 1 0 0 0 0 9171 15 16 2 0 0 0 0 9172 16 17 1 0 0 0 0 9173 17 18 2 0 0 0 0 9174 18 19 1 0 0 0 0 9175 19 20 1 0 0 0 0 9176 20 21 1 0 0 0 0 9177 19 22 2 0 0 0 0 9178 15 22 1 0 0 0 0 9179M END 9180> <Name> 9181NS-0000133 9182 9183> <CDD Number> 9184CDD-2157908 9185 9186> <Lipinski score> 91871 9188 9189$$$$ 9190 9191Generated by Molecular Materials Informatics 9192 9193 22 23 0 0 0 0 0 0 0 0999 V2000 9194 2.2084 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9195 3.5073 0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9196 4.8064 -0.5063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9197 4.8064 -2.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9198 3.5073 -2.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9199 6.1055 0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9200 7.4046 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9201 8.7035 0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9202 10.0026 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9203 11.3017 0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9204 12.6006 -0.5063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9205 13.8997 0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9206 13.8997 1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9207 15.1988 2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9208 15.1988 3.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9209 16.4977 1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9210 16.4977 0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9211 17.7968 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9212 17.7968 -2.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9213 16.4977 -2.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9214 15.1988 -2.0062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9215 15.1988 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9216 1 2 1 0 0 0 0 9217 2 3 1 0 0 0 0 9218 3 4 1 0 0 0 0 9219 4 5 1 0 0 0 0 9220 3 6 1 0 0 0 0 9221 6 7 1 0 0 0 0 9222 7 8 1 0 0 0 0 9223 8 9 1 0 0 0 0 9224 9 10 1 0 0 0 0 9225 10 11 1 0 0 0 0 9226 11 12 1 0 0 0 0 9227 12 13 1 0 0 0 0 9228 13 14 2 0 0 0 0 9229 14 15 1 0 0 0 0 9230 14 16 1 0 0 0 0 9231 16 17 2 0 0 0 0 9232 17 18 1 0 0 0 0 9233 18 19 2 0 0 0 0 9234 19 20 1 0 0 0 0 9235 20 21 2 0 0 0 0 9236 21 22 1 0 0 0 0 9237 12 22 2 0 0 0 0 9238 17 22 1 0 0 0 0 9239M END 9240> <Name> 9241NS-0000135 9242 9243> <CDD Number> 9244CDD-2157853 9245 9246> <Lipinski score> 92471 9248 9249$$$$ 9250 9251Generated by Molecular Materials Informatics 9252 9253 19 21 0 0 0 0 0 0 0 0999 V2000 9254 6.2454 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9255 5.9335 2.1545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9256 6.9372 3.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9257 6.1872 4.5683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9258 4.7199 4.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9259 4.5632 2.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9260 3.2641 2.0146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9261 3.2641 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9262 4.5632 -0.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9263 4.5632 -1.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9264 3.2641 -2.4854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9265 1.9652 -1.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9266 0.5385 -2.1988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9267 -0.3432 -0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9268 0.5385 0.2281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9269 1.9652 -0.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9270 3.6052 5.2601 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9271 3.9172 6.7274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9272 2.1786 4.7966 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9273 1 2 1 0 0 0 0 9274 2 3 1 0 0 0 0 9275 3 4 2 0 0 0 0 9276 4 5 1 0 0 0 0 9277 5 6 2 0 0 0 0 9278 2 6 1 0 0 0 0 9279 6 7 1 0 0 0 0 9280 7 8 1 0 0 0 0 9281 8 9 1 0 0 0 0 9282 9 10 2 0 0 0 0 9283 10 11 1 0 0 0 0 9284 11 12 2 0 0 0 0 9285 12 13 1 0 0 0 0 9286 13 14 2 0 0 0 0 9287 14 15 1 0 0 0 0 9288 15 16 1 0 0 0 0 9289 8 16 2 0 0 0 0 9290 12 16 1 0 0 0 0 9291 5 17 1 0 0 0 0 9292 17 18 2 0 0 0 0 9293 17 19 1 0 0 0 0 9294M CHG 2 17 1 19 -1 9295M END 9296> <Name> 9297NS-0000136 9298 9299> <CDD Number> 9300CDD-60 9301 9302> <Lipinski score> 93030 9304 9305$$$$ 9306 9307Generated by Molecular Materials Informatics 9308 9309 36 40 0 0 0 0 0 0 0 0999 V2000 9310 -3.2151 -5.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9311 -1.9160 -6.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9312 -0.6171 -5.3569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9313 0.6820 -6.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9314 0.6820 -7.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9315 -0.6171 -8.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9316 -0.6171 -9.8569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9317 -1.9160 -7.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9318 -3.2151 -8.3569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9319 1.9811 -5.3569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9320 1.9811 -3.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9321 0.6820 -3.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9322 0.6820 -1.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9323 -0.7953 -1.8675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9324 1.9811 -0.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9325 3.2801 -1.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9326 4.5791 -0.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9327 4.5791 0.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9328 5.8781 -1.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9329 7.1772 -0.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9330 7.1772 0.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9331 8.4761 -1.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9332 9.7752 -0.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9333 11.0743 -1.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9334 11.0743 -3.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9335 9.7752 -3.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9336 8.4761 -3.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9337 7.1772 -3.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9338 7.1772 -5.3569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9339 5.8781 -3.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9340 4.5791 -3.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9341 4.5791 -5.3569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9342 3.2801 -3.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9343 0.1689 -0.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9344 1.1331 0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9345 -1.3082 0.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9346 2 1 1 6 0 0 0 9347 2 3 1 0 0 0 0 9348 3 4 1 0 0 0 0 9349 4 5 1 0 0 0 0 9350 5 6 1 0 0 0 0 9351 6 7 1 6 0 0 0 9352 6 8 1 0 0 0 0 9353 2 8 1 0 0 0 0 9354 8 9 1 6 0 0 0 9355 4 10 1 1 0 0 0 9356 11 10 1 6 0 0 0 9357 11 12 1 0 0 0 0 9358 12 13 1 0 0 0 0 9359 13 14 1 6 0 0 0 9360 13 15 1 0 0 0 0 9361 15 16 1 0 0 0 0 9362 16 17 2 0 0 0 0 9363 17 18 1 0 0 0 0 9364 17 19 1 0 0 0 0 9365 19 20 1 0 0 0 0 9366 20 21 2 0 0 0 0 9367 20 22 1 0 0 0 0 9368 22 23 2 0 0 0 0 9369 23 24 1 0 0 0 0 9370 24 25 2 0 0 0 0 9371 25 26 1 0 0 0 0 9372 26 27 2 0 0 0 0 9373 22 27 1 0 0 0 0 9374 27 28 1 0 0 0 0 9375 28 29 2 0 0 0 0 9376 28 30 1 0 0 0 0 9377 19 30 2 0 0 0 0 9378 30 31 1 0 0 0 0 9379 31 32 1 0 0 0 0 9380 31 33 2 0 0 0 0 9381 11 33 1 0 0 0 0 9382 16 33 1 0 0 0 0 9383 13 34 1 1 0 0 0 9384 34 35 1 0 0 0 0 9385 34 36 2 0 0 0 0 9386M END 9387> <Name> 9388NS-0000137 9389 9390> <CDD Number> 9391CDD-1415154 9392 9393> <Lipinski score> 93941 9395 9396$$$$ 9397 9398Generated by Molecular Materials Informatics 9399 9400 22 25 0 0 0 0 0 0 0 0999 V2000 9401 8.6309 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9402 7.1309 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9403 6.3809 1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9404 4.8809 1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9405 4.1309 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9406 4.8809 -0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9407 4.1309 -2.1855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9408 2.6309 -2.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9409 1.8809 -3.4846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9410 1.8809 -0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9411 0.3809 -0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9412 -0.3691 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9413 -1.8691 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9414 0.3809 1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9415 -0.3691 3.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9416 1.8809 1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9417 2.6309 3.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9418 4.1309 3.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9419 4.8809 4.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9420 2.6309 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9421 6.3809 -0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9422 7.1309 -2.1855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9423 1 2 1 0 0 0 0 9424 2 3 1 0 0 0 0 9425 3 4 2 0 0 0 0 9426 4 5 1 0 0 0 0 9427 5 6 2 0 0 0 0 9428 6 7 1 0 0 0 0 9429 7 8 1 0 0 0 0 9430 8 9 2 0 0 0 0 9431 8 10 1 0 0 0 0 9432 10 11 2 0 0 0 0 9433 11 12 1 0 0 0 0 9434 12 13 1 0 0 0 0 9435 12 14 2 0 0 0 0 9436 14 15 1 0 0 0 0 9437 14 16 1 0 0 0 0 9438 16 17 1 0 0 0 0 9439 17 18 1 0 0 0 0 9440 4 18 1 0 0 0 0 9441 18 19 2 0 0 0 0 9442 16 20 2 0 0 0 0 9443 5 20 1 0 0 0 0 9444 10 20 1 0 0 0 0 9445 6 21 1 0 0 0 0 9446 2 21 2 0 0 0 0 9447 21 22 1 0 0 0 0 9448M END 9449> <Name> 9450NS-0000138 9451 9452> <CDD Number> 9453CDD-15078 9454 9455> <Lipinski score> 94560 9457 9458$$$$ 9459 9460Generated by Molecular Materials Informatics 9461 9462 23 25 0 0 0 0 0 0 0 0999 V2000 9463 -4.0594 0.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9464 -2.7605 -0.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9465 -2.7605 -2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9466 -1.4614 -2.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9467 -1.4614 -4.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9468 -0.1623 -2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9469 -0.1623 -0.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9470 -1.4614 0.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9471 1.1366 0.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9472 2.4357 -0.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9473 3.7347 0.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9474 3.7347 1.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9475 5.0338 2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9476 5.0338 3.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9477 6.3327 1.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9478 7.6318 2.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9479 6.3327 0.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9480 7.6318 -0.5813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9481 5.0338 -0.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9482 2.4357 -2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9483 3.7347 -2.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9484 1.1366 -2.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9485 1.1366 -4.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9486 1 2 1 0 0 0 0 9487 2 3 2 0 0 0 0 9488 3 4 1 0 0 0 0 9489 4 5 1 0 0 0 0 9490 4 6 2 0 0 0 0 9491 6 7 1 0 0 0 0 9492 7 8 2 0 0 0 0 9493 2 8 1 0 0 0 0 9494 7 9 1 0 0 0 0 9495 9 10 1 0 0 0 0 9496 10 11 1 0 0 0 0 9497 11 12 2 0 0 0 0 9498 12 13 1 0 0 0 0 9499 13 14 1 0 0 0 0 9500 13 15 2 0 0 0 0 9501 15 16 1 0 0 0 0 9502 15 17 1 0 0 0 0 9503 17 18 1 0 0 0 0 9504 17 19 2 0 0 0 0 9505 11 19 1 0 0 0 0 9506 10 20 2 0 0 0 0 9507 20 21 1 0 0 0 0 9508 20 22 1 0 0 0 0 9509 6 22 1 0 0 0 0 9510 22 23 2 0 0 0 0 9511M END 9512> <Name> 9513NS-0000139 9514 9515> <CDD Number> 9516CDD-1824 9517 9518> <Lipinski score> 95190 9520 9521$$$$ 9522 9523Generated by Molecular Materials Informatics 9524 9525 23 25 0 0 0 0 0 0 0 0999 V2000 9526 0.5196 -1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9527 1.8187 -2.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9528 1.8187 -3.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9529 3.1176 -1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9530 3.1176 0.1744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9531 4.4167 -2.0756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9532 5.7158 -1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9533 5.7158 0.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9534 4.5022 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9535 4.9658 2.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9536 6.4658 2.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9537 6.9293 1.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9538 7.0147 -2.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9539 8.3138 -1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9540 9.6129 -2.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9541 9.6129 -3.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9542 10.9120 -4.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9543 10.9120 -5.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9544 9.6129 -6.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9545 8.3138 -5.8256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9546 8.3138 -4.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9547 7.0147 -3.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9548 5.7158 -4.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9549 1 2 1 0 0 0 0 9550 2 3 1 0 0 0 0 9551 2 4 1 0 0 0 0 9552 4 5 2 0 0 0 0 9553 4 6 1 0 0 0 0 9554 6 7 1 0 0 0 0 9555 7 8 1 0 0 0 0 9556 8 9 2 0 0 0 0 9557 9 10 1 0 0 0 0 9558 10 11 2 0 0 0 0 9559 11 12 1 0 0 0 0 9560 8 12 1 0 0 0 0 9561 7 13 1 0 0 0 0 9562 13 14 2 0 0 0 0 9563 14 15 1 0 0 0 0 9564 15 16 2 0 0 0 0 9565 16 17 1 0 0 0 0 9566 17 18 2 0 0 0 0 9567 18 19 1 0 0 0 0 9568 19 20 2 0 0 0 0 9569 20 21 1 0 0 0 0 9570 16 21 1 0 0 0 0 9571 21 22 2 0 0 0 0 9572 13 22 1 0 0 0 0 9573 22 23 1 0 0 0 0 9574M END 9575> <Name> 9576NS-0000140 9577 9578> <CDD Number> 9579CDD-201669 9580 9581> <Lipinski score> 95821 9583 9584$$$$ 9585 9586Generated by Molecular Materials Informatics 9587 9588 17 18 0 0 0 0 0 0 0 0999 V2000 9589 0.5198 -0.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9590 1.8188 0.5812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9591 1.8188 2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9592 3.1177 -0.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9593 3.1177 -1.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9594 4.4167 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9595 5.7158 -0.1687 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9596 7.0147 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9597 7.0147 2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9598 8.3137 2.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9599 9.6128 2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9600 9.6128 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9601 10.9118 -0.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9602 10.9118 -1.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9603 9.6128 -2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9604 8.3137 -1.6687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9605 8.3137 -0.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9606 1 2 1 0 0 0 0 9607 2 3 1 0 0 0 0 9608 2 4 1 0 0 0 0 9609 4 5 2 0 0 0 0 9610 4 6 1 0 0 0 0 9611 6 7 1 0 0 0 0 9612 7 8 1 0 0 0 0 9613 8 9 1 0 0 0 0 9614 9 10 2 0 0 0 0 9615 10 11 1 0 0 0 0 9616 11 12 2 0 0 0 0 9617 12 13 1 0 0 0 0 9618 13 14 2 0 0 0 0 9619 14 15 1 0 0 0 0 9620 15 16 2 0 0 0 0 9621 16 17 1 0 0 0 0 9622 8 17 2 0 0 0 0 9623 12 17 1 0 0 0 0 9624M END 9625> <Name> 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0 0 0 0 0 0 0 0 0 0 0 9750 -0.2923 -7.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9751 -0.2923 -5.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9752 1 2 1 0 0 0 0 9753 2 3 1 0 0 0 0 9754 3 4 1 0 0 0 0 9755 4 5 1 0 0 0 0 9756 5 6 1 0 0 0 0 9757 6 7 1 0 0 0 0 9758 7 8 1 0 0 0 0 9759 3 8 1 0 0 0 0 9760 6 9 1 0 0 0 0 9761 9 10 1 0 0 0 0 9762 10 11 2 0 0 0 0 9763 11 12 1 0 0 0 0 9764 12 13 2 0 0 0 0 9765 13 14 1 0 0 0 0 9766 14 15 2 0 0 0 0 9767 15 16 1 0 0 0 0 9768 11 16 1 0 0 0 0 9769 16 17 2 0 0 0 0 9770 17 18 1 0 0 0 0 9771 9 18 2 0 0 0 0 9772 18 19 1 0 0 0 0 9773 19 20 1 0 0 0 0 9774 20 21 3 0 0 0 0 9775 19 22 1 0 0 0 0 9776 22 23 2 0 0 0 0 9777 22 24 1 0 0 0 0 9778 24 25 1 0 0 0 0 9779 25 26 1 0 0 0 0 9780 26 27 1 0 0 0 0 9781 27 28 1 0 0 0 0 9782 28 29 1 0 0 0 0 9783 29 30 1 0 0 0 0 9784 25 30 1 0 0 0 0 9785M END 9786> <Name> 9787NS-0000144 9788 9789> <CDD Number> 9790CDD-2157886 9791 9792> <Lipinski score> 97930 9794 9795$$$$ 9796 9797Generated by Molecular Materials Informatics 9798 9799 20 23 0 0 0 0 0 0 0 0999 V2000 9800 1.6668 3.7664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9801 1.1317 2.3651 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9802 -0.1554 3.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9803 2.6048 2.0816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9804 3.0958 0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9805 2.1137 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9806 2.6048 -1.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9807 4.0778 -2.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9808 5.0598 -1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9809 6.5327 -1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9810 7.5148 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9811 7.0238 1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9812 5.5509 1.5147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9813 4.5689 0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9814 0.6408 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9815 -0.3412 -1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9816 -1.8142 -1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9817 -2.3053 0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9818 -1.3232 1.5147 0.0000 C 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0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10120 0.7763 0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10121 1.6579 1.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10122 3.0845 1.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10123 4.3836 1.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10124 5.6826 1.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10125 5.6826 -0.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10126 4.3836 -1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10127 3.0845 -0.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10128 1.6579 -0.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10129 1.1945 -2.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10130 2.1981 -3.4140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10131 -0.2728 -2.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10132 -0.7363 -4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10133 -2.2035 -4.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10134 -2.6670 -5.7761 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 10135 -3.2072 -3.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10136 -4.6744 -3.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10137 -2.7437 -1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10138 -3.7474 -0.6936 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 10139 -1.2764 -1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10140 1 2 1 0 0 0 0 10141 2 3 1 0 0 0 0 10142 3 4 1 0 0 0 0 10143 4 5 1 0 0 0 0 10144 5 6 2 0 0 0 0 10145 6 7 1 0 0 0 0 10146 7 8 2 0 0 0 0 10147 8 9 1 0 0 0 0 10148 9 10 2 0 0 0 0 10149 5 10 1 0 0 0 0 10150 10 11 1 0 0 0 0 10151 3 11 2 0 0 0 0 10152 11 12 1 0 0 0 0 10153 12 13 2 0 0 0 0 10154 12 14 1 0 0 0 0 10155 14 15 2 0 0 0 0 10156 15 16 1 0 0 0 0 10157 16 17 1 0 0 0 0 10158 16 18 2 0 0 0 0 10159 18 19 1 0 0 0 0 10160 18 20 1 0 0 0 0 10161 20 21 1 0 0 0 0 10162 20 22 2 0 0 0 0 10163 14 22 1 0 0 0 0 10164M END 10165> <Name> 10166NS-0000150 10167 10168> <CDD Number> 10169CDD-1328 10170 10171> <Lipinski score> 101720 10173 10174$$$$ 10175 10176Generated by Molecular Materials Informatics 10177 10178 27 30 0 0 0 0 0 0 0 0999 V2000 10179 1.0068 -7.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10180 -0.2923 -6.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10181 -1.5913 -7.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10182 -2.8902 -6.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10183 -2.8902 -5.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10184 -1.5913 -4.5562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10185 -0.2923 -5.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10186 -1.5913 -3.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10187 -0.2923 -2.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10188 1.0068 -3.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10189 -0.2923 -0.8063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10190 1.0068 -0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10191 1.0068 1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10192 2.3056 2.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10193 3.6047 1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10194 4.9037 2.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10195 6.2028 1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10196 6.2028 -0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10197 4.9037 -0.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10198 3.6047 -0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10199 2.3056 -0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10200 -2.8902 -2.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10201 -4.1892 -3.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10202 -5.4883 -2.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10203 -5.4883 -0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10204 -4.1892 -0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10205 -2.8902 -0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10206 1 2 1 0 0 0 0 10207 2 3 1 0 0 0 0 10208 3 4 1 0 0 0 0 10209 4 5 1 0 0 0 0 10210 5 6 1 0 0 0 0 10211 6 7 1 0 0 0 0 10212 2 7 1 0 0 0 0 10213 6 8 1 0 0 0 0 10214 8 9 1 0 0 0 0 10215 9 10 2 0 0 0 0 10216 9 11 1 0 0 0 0 10217 11 12 1 0 0 0 0 10218 12 13 2 0 0 0 0 10219 13 14 1 0 0 0 0 10220 14 15 2 0 0 0 0 10221 15 16 1 0 0 0 0 10222 16 17 1 0 0 0 0 10223 17 18 1 0 0 0 0 10224 18 19 1 0 0 0 0 10225 19 20 1 0 0 0 0 10226 15 20 1 0 0 0 0 10227 20 21 2 0 0 0 0 10228 12 21 1 0 0 0 0 10229 8 22 1 0 0 0 0 10230 22 23 2 0 0 0 0 10231 23 24 1 0 0 0 0 10232 24 25 2 0 0 0 0 10233 25 26 1 0 0 0 0 10234 26 27 2 0 0 0 0 10235 22 27 1 0 0 0 0 10236M END 10237> <Name> 10238NS-0000151 10239 10240> <CDD Number> 10241CDD-1425402 10242 10243> <Lipinski score> 102440 10245 10246$$$$ 10247 10248Generated by Molecular Materials Informatics 10249 10250 28 31 0 0 0 0 0 0 0 0999 V2000 10251 -2.6920 -3.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10252 -3.4420 -1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10253 -2.6920 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10254 -1.1920 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10255 -0.4420 0.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10256 -1.1920 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10257 -2.6920 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10258 -3.4420 0.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10259 -4.9420 0.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10260 -5.6920 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10261 -4.9420 -1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10262 -7.1920 -0.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10263 -0.4420 3.4721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10264 1.0580 3.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10265 1.8080 4.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10266 1.8080 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10267 3.3080 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10268 4.1896 3.3864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10269 5.6161 2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10270 6.9152 3.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10271 8.2143 2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10272 8.2143 1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10273 6.9152 0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10274 5.6161 1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10275 4.1896 0.9595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10276 3.7262 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10277 1.0580 0.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10278 1.8080 -0.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10279 1 2 1 0 0 0 0 10280 2 3 1 0 0 0 0 10281 3 4 1 0 0 0 0 10282 4 5 2 0 0 0 0 10283 5 6 1 0 0 0 0 10284 6 7 2 0 0 0 0 10285 7 8 1 0 0 0 0 10286 3 8 2 0 0 0 0 10287 8 9 1 0 0 0 0 10288 9 10 1 0 0 0 0 10289 10 11 1 0 0 0 0 10290 10 12 2 0 0 0 0 10291 6 13 1 0 0 0 0 10292 13 14 1 0 0 0 0 10293 14 15 1 0 0 0 0 10294 14 16 2 0 0 0 0 10295 16 17 1 0 0 0 0 10296 17 18 2 0 0 0 0 10297 18 19 1 0 0 0 0 10298 19 20 2 0 0 0 0 10299 20 21 1 0 0 0 0 10300 21 22 2 0 0 0 0 10301 22 23 1 0 0 0 0 10302 23 24 2 0 0 0 0 10303 19 24 1 0 0 0 0 10304 24 25 1 0 0 0 0 10305 17 25 1 0 0 0 0 10306 25 26 1 0 0 0 0 10307 16 27 1 0 0 0 0 10308 5 27 1 0 0 0 0 10309 27 28 2 0 0 0 0 10310M END 10311> <Name> 10312NS-0000152 10313 10314> <CDD Number> 10315CDD-1442474 10316 10317> <Lipinski score> 103181 10319 10320$$$$ 10321 10322Generated by Molecular Materials Informatics 10323 10324 23 25 0 0 0 0 0 0 0 0999 V2000 10325 -5.3439 1.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10326 -4.5939 0.1337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10327 -3.0939 0.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10328 -2.3439 1.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10329 -0.8439 1.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10330 -0.0939 0.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10331 -0.8439 -1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10332 -2.3439 -1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10333 -3.0939 -2.4644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10334 -4.5939 -2.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10335 -5.3439 -1.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10336 -5.3439 -3.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10337 -6.8439 -3.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10338 -4.5939 -5.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10339 1.4061 0.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10340 2.2878 1.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10341 3.7143 0.8837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10342 5.0134 1.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10343 6.3125 0.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10344 6.3125 -0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10345 5.0134 -1.3663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10346 3.7143 -0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10347 2.2878 -1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10348 1 2 1 0 0 0 0 10349 2 3 1 0 0 0 0 10350 3 4 2 0 0 0 0 10351 4 5 1 0 0 0 0 10352 5 6 2 0 0 0 0 10353 6 7 1 0 0 0 0 10354 7 8 2 0 0 0 0 10355 3 8 1 0 0 0 0 10356 8 9 1 0 0 0 0 10357 9 10 1 0 0 0 0 10358 10 11 2 0 0 0 0 10359 10 12 1 0 0 0 0 10360 12 13 1 0 0 0 0 10361 12 14 1 0 0 0 0 10362 6 15 1 0 0 0 0 10363 15 16 2 0 0 0 0 10364 16 17 1 0 0 0 0 10365 17 18 1 0 0 0 0 10366 18 19 2 0 0 0 0 10367 19 20 1 0 0 0 0 10368 20 21 2 0 0 0 0 10369 21 22 1 0 0 0 0 10370 17 22 1 0 0 0 0 10371 22 23 2 0 0 0 0 10372 15 23 1 0 0 0 0 10373M END 10374> <Name> 10375NS-0000153 10376 10377> <CDD Number> 10378CDD-1429003 10379 10380> <Lipinski score> 103811 10382 10383$$$$ 10384 10385Generated by Molecular Materials Informatics 10386 10387 26 30 0 0 0 0 0 0 0 0999 V2000 10388 6.4301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10389 5.1310 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10390 5.1310 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10391 3.8319 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10392 2.5328 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10393 1.2339 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10394 1.2339 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10395 -0.0652 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10396 -0.0652 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10397 1.2339 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10398 1.5457 3.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10399 3.0375 3.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10400 3.6475 2.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10401 2.5328 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10402 2.5328 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10403 3.8319 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10404 -1.3643 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10405 -2.6632 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10406 -3.9623 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10407 -5.3888 1.7865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10408 -6.2707 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10409 -5.3888 4.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10410 -3.9623 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10411 -2.6632 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10412 -1.3643 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10413 -0.0652 4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 10414 1 2 1 0 0 0 0 10415 2 3 2 0 0 0 0 10416 2 4 1 0 0 0 0 10417 4 5 2 0 0 0 0 10418 5 6 1 0 0 0 0 10419 6 7 2 0 0 0 0 10420 7 8 1 0 0 0 0 10421 8 9 1 0 0 0 0 10422 9 10 1 0 0 0 0 10423 10 11 1 1 0 0 0 10424 11 12 1 0 0 0 0 10425 12 13 2 0 0 0 0 10426 14 13 1 1 0 0 0 10427 10 14 1 0 0 0 0 10428 14 15 1 0 0 0 0 10429 7 15 1 0 0 0 0 10430 15 16 2 0 0 0 0 10431 4 16 1 0 0 0 0 10432 9 17 1 1 0 0 0 10433 17 18 2 0 0 0 0 10434 18 19 1 0 0 0 0 10435 19 20 1 0 0 0 0 10436 20 21 1 0 0 0 0 10437 21 22 1 0 0 0 0 10438 22 23 1 0 0 0 0 10439 19 23 2 0 0 0 0 10440 23 24 1 0 0 0 0 10441 24 25 2 0 0 0 0 10442 17 25 1 0 0 0 0 10443 25 26 1 0 0 0 0 10444M END 10445> <Name> 10446NS-0000154 10447 10448> <CDD Number> 10449CDD-2157841 10450 10451> <Lipinski score> 104521 10453 10454$$$$ 10455 10456Generated by Molecular Materials Informatics 10457 10458 32 34 0 0 0 0 0 0 0 0999 V2000 10459 -2.2392 -11.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10460 -1.2574 -10.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10461 0.2157 -10.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10462 1.1978 -9.5280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10463 0.7066 -8.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10464 -0.7663 -7.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10465 -1.2574 -6.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10466 2.6707 -9.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10467 3.6527 -8.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10468 5.1257 -8.9611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10469 6.1077 -7.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10470 5.6168 -6.4098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10471 7.5806 -8.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10472 8.5626 -6.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10473 10.0358 -7.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10474 10.5267 -8.6776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10475 11.9998 -8.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10476 12.4907 -10.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10477 13.9260 -10.8144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10478 13.9550 -12.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10479 12.5376 -12.8050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10480 11.6327 -11.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10481 10.1329 -11.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10482 15.1853 -13.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10483 16.5437 -12.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10484 17.7739 -13.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10485 17.6461 -14.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10486 18.8763 -15.7465 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10487 16.2877 -15.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10488 15.0573 -14.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10489 9.5447 -9.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10490 8.0717 -9.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10491 1 2 1 0 0 0 0 10492 2 3 1 0 0 0 0 10493 3 4 1 0 0 0 0 10494 4 5 1 0 0 0 0 10495 5 6 1 0 0 0 0 10496 6 7 1 0 0 0 0 10497 4 8 1 0 0 0 0 10498 8 9 1 0 0 0 0 10499 9 10 1 0 0 0 0 10500 10 11 1 0 0 0 0 10501 11 12 2 0 0 0 0 10502 11 13 1 0 0 0 0 10503 13 14 1 0 0 0 0 10504 14 15 1 0 0 0 0 10505 15 16 1 0 0 0 0 10506 16 17 1 0 0 0 0 10507 17 18 1 0 0 0 0 10508 18 19 1 0 0 0 0 10509 19 20 2 0 0 0 0 10510 20 21 1 0 0 0 0 10511 21 22 1 0 0 0 0 10512 18 22 2 0 0 0 0 10513 22 23 1 0 0 0 0 10514 20 24 1 0 0 0 0 10515 24 25 2 0 0 0 0 10516 25 26 1 0 0 0 0 10517 26 27 2 0 0 0 0 10518 27 28 1 0 0 0 0 10519 27 29 1 0 0 0 0 10520 29 30 2 0 0 0 0 10521 24 30 1 0 0 0 0 10522 16 31 1 0 0 0 0 10523 31 32 1 0 0 0 0 10524 13 32 1 0 0 0 0 10525M END 10526> <Name> 10527NS-0000156 10528 10529> <CDD Number> 10530CDD-325348 10531 10532> <Lipinski score> 105330 10534 10535$$$$ 10536 10537Generated by Molecular Materials Informatics 10538 10539 16 18 0 0 0 0 0 0 0 0999 V2000 10540 -4.2186 1.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10541 -3.2341 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10542 -3.7219 -1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10543 -2.7373 -2.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10544 -1.2650 -1.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10545 -0.0666 -2.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10546 1.1618 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10547 0.7227 -0.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10548 1.5701 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10549 3.0661 0.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10550 4.0841 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10551 3.8574 -1.8037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10552 2.5568 -2.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10553 2.6658 -4.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10554 -0.7772 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10555 -1.7617 0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10556 1 2 1 0 0 0 0 10557 2 3 2 0 0 0 0 10558 3 4 1 0 0 0 0 10559 4 5 2 0 0 0 0 10560 5 6 1 0 0 0 0 10561 6 7 1 0 0 0 0 10562 7 8 2 0 0 0 0 10563 8 9 1 0 0 0 0 10564 9 10 1 0 0 0 0 10565 10 11 1 0 0 0 0 10566 11 12 1 0 0 0 0 10567 12 13 1 0 0 0 0 10568 7 13 1 0 0 0 0 10569 13 14 2 0 0 0 0 10570 8 15 1 0 0 0 0 10571 5 15 1 0 0 0 0 10572 15 16 2 0 0 0 0 10573 2 16 1 0 0 0 0 10574M END 10575> <Name> 10576NS-0000157 10577 10578> <CDD Number> 10579CDD-288619 10580 10581> <Lipinski score> 105821 10583 10584$$$$ 10585 10586Generated by Molecular Materials Informatics 10587 10588 23 25 0 0 0 0 0 0 0 0999 V2000 10589 -3.4314 -3.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10590 -2.6814 -2.2798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10591 -3.4314 -0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10592 -4.9314 -0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10593 -5.6814 0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10594 -4.9314 1.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10595 -3.4314 1.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10596 -2.6814 0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10597 -1.1814 0.3182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10598 -0.4314 -0.9807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10599 1.0686 -0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10600 1.9503 0.2327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10601 3.3768 -0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10602 4.6759 0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10603 5.9750 -0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10604 5.9750 -1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10605 4.6759 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10606 3.3768 -1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10607 1.9503 -2.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10608 1.4868 -3.6209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10609 -0.4314 1.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10610 1.0686 1.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10611 -1.1814 2.9164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10612 1 2 1 0 0 0 0 10613 2 3 1 0 0 0 0 10614 3 4 2 0 0 0 0 10615 4 5 1 0 0 0 0 10616 5 6 2 0 0 0 0 10617 6 7 1 0 0 0 0 10618 7 8 2 0 0 0 0 10619 3 8 1 0 0 0 0 10620 8 9 1 0 0 0 0 10621 9 10 1 0 0 0 0 10622 10 11 2 0 0 0 0 10623 11 12 1 0 0 0 0 10624 12 13 1 0 0 0 0 10625 13 14 2 0 0 0 0 10626 14 15 1 0 0 0 0 10627 15 16 2 0 0 0 0 10628 16 17 1 0 0 0 0 10629 17 18 2 0 0 0 0 10630 13 18 1 0 0 0 0 10631 18 19 1 0 0 0 0 10632 11 19 1 0 0 0 0 10633 19 20 2 0 0 0 0 10634 9 21 1 0 0 0 0 10635 21 22 1 0 0 0 0 10636 21 23 2 0 0 0 0 10637M END 10638> <Name> 10639NS-0000158 10640 10641> <CDD Number> 10642CDD-322270 10643 10644> <Lipinski score> 106450 10646 10647$$$$ 10648 10649Generated by Molecular Materials Informatics 10650 10651 26 27 0 0 0 0 0 0 0 0999 V2000 10652 -2.4682 5.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10653 -2.4682 4.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10654 -1.1691 3.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10655 -1.1691 2.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10656 -2.4682 1.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10657 0.1300 1.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10658 0.1300 -0.2438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10659 -1.3700 -0.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10660 1.6300 -0.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10661 0.1300 -1.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10662 1.4289 -2.4937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10663 1.4289 -3.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10664 0.1300 -4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10665 -1.1691 -3.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10666 -1.1691 -2.4937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10667 -2.4682 -4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10668 -3.7671 -5.4938 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10669 -3.2182 -3.4447 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10670 -1.7182 -6.0428 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10671 2.7279 -4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10672 4.0270 -3.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10673 5.3261 -4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10674 5.3261 -6.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10675 6.6250 -6.9937 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10676 4.0270 -6.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10677 2.7279 -6.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10678 1 2 1 0 0 0 0 10679 2 3 1 0 0 0 0 10680 3 4 1 0 0 0 0 10681 4 5 2 0 0 0 0 10682 4 6 1 0 0 0 0 10683 6 7 1 0 0 0 0 10684 7 8 2 0 0 0 0 10685 7 9 2 0 0 0 0 10686 7 10 1 0 0 0 0 10687 10 11 2 0 0 0 0 10688 11 12 1 0 0 0 0 10689 12 13 2 0 0 0 0 10690 13 14 1 0 0 0 0 10691 14 15 2 0 0 0 0 10692 10 15 1 0 0 0 0 10693 14 16 1 0 0 0 0 10694 16 17 1 0 0 0 0 10695 16 18 1 0 0 0 0 10696 16 19 1 0 0 0 0 10697 12 20 1 0 0 0 0 10698 20 21 2 0 0 0 0 10699 21 22 1 0 0 0 0 10700 22 23 2 0 0 0 0 10701 23 24 1 0 0 0 0 10702 23 25 1 0 0 0 0 10703 25 26 2 0 0 0 0 10704 20 26 1 0 0 0 0 10705M END 10706> <Name> 10707NS-0000159 10708 10709> <CDD Number> 10710CDD-262806 10711 10712> <Lipinski score> 107130 10714 10715$$$$ 10716 10717Generated by Molecular Materials Informatics 10718 10719 19 20 0 0 0 0 0 0 0 0999 V2000 10720 2.6562 2.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10721 1.3573 1.3678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10722 0.0582 2.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10723 1.3573 -0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10724 2.5708 -1.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10725 3.9973 -0.5504 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10726 2.1073 -2.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10727 2.9889 -3.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10728 0.6073 -2.4404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10729 0.1437 -1.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10730 -1.2829 -0.5504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10731 -0.2745 -3.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10732 0.3357 -5.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10733 -0.5460 -6.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10734 -2.0378 -6.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10735 -2.9194 -7.2946 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10736 -2.6480 -4.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10737 -4.1396 -4.5540 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10738 -1.7662 -3.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10739 1 2 1 0 0 0 0 10740 2 3 1 0 0 0 0 10741 2 4 1 0 0 0 0 10742 4 5 2 0 0 0 0 10743 5 6 1 0 0 0 0 10744 5 7 1 0 0 0 0 10745 7 8 2 0 0 0 0 10746 7 9 1 0 0 0 0 10747 9 10 1 0 0 0 0 10748 4 10 1 0 0 0 0 10749 10 11 2 0 0 0 0 10750 9 12 1 0 0 0 0 10751 12 13 2 0 0 0 0 10752 13 14 1 0 0 0 0 10753 14 15 2 0 0 0 0 10754 15 16 1 0 0 0 0 10755 15 17 1 0 0 0 0 10756 17 18 1 0 0 0 0 10757 17 19 2 0 0 0 0 10758 12 19 1 0 0 0 0 10759M END 10760> <Name> 10761NS-0000160 10762 10763> <CDD Number> 10764CDD-310091 10765 10766> <Lipinski score> 107671 10768 10769$$$$ 10770 10771Generated by Molecular Materials Informatics 10772 10773 17 18 0 0 0 0 0 0 0 0999 V2000 10774 2.2492 0.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10775 2.2492 -1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10776 3.4627 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10777 2.9993 -3.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10778 1.4992 -3.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10779 0.6174 -4.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10780 1.0356 -1.9972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10781 -0.3909 -1.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10782 -1.5057 -2.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10783 -2.9322 -2.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10784 -3.2440 -0.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10785 -4.6708 -0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10786 -5.7853 -1.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10787 -4.9826 1.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10788 -2.1293 0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10789 -2.4413 1.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10790 -0.7028 -0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10791 1 2 1 0 0 0 0 10792 2 3 2 0 0 0 0 10793 3 4 1 0 0 0 0 10794 4 5 2 0 0 0 0 10795 5 6 1 0 0 0 0 10796 5 7 1 0 0 0 0 10797 2 7 1 0 0 0 0 10798 7 8 1 0 0 0 0 10799 8 9 2 0 0 0 0 10800 9 10 1 0 0 0 0 10801 10 11 2 0 0 0 0 10802 11 12 1 0 0 0 0 10803 12 13 1 0 0 0 0 10804 12 14 2 0 0 0 0 10805 11 15 1 0 0 0 0 10806 15 16 1 0 0 0 0 10807 15 17 2 0 0 0 0 10808 8 17 1 0 0 0 0 10809M END 10810> <Name> 10811NS-0000161 10812 10813> <CDD Number> 10814CDD-58040 10815 10816> <Lipinski score> 108171 10818 10819$$$$ 10820 10821Generated by Molecular Materials Informatics 10822 10823 33 37 0 0 0 0 0 0 0 0999 V2000 10824 -0.9541 7.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10825 -0.3032 6.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10826 1.1927 6.3083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10827 2.0376 7.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10828 3.5334 7.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10829 1.8434 4.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10830 3.3392 4.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10831 3.9901 3.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10832 3.1450 2.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10833 1.6492 2.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10834 0.9985 3.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10835 3.7959 0.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10836 5.2959 0.9025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10837 6.2310 -0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10838 7.6644 0.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10839 8.7641 -0.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10840 8.4302 -2.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10841 6.9968 -2.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10842 5.8974 -1.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10843 4.5459 -2.3835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10844 3.1945 -1.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10845 2.8606 -0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10846 1.4272 0.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10847 1.0936 1.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10848 0.3277 -0.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10849 0.6616 -2.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10850 2.0948 -2.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10851 -0.4381 -3.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10852 -0.1043 -4.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10853 -1.2039 -5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10854 -2.6373 -5.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10855 -2.9710 -3.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10856 -1.8715 -2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10857 1 2 1 0 0 0 0 10858 2 3 1 0 0 0 0 10859 3 4 1 0 0 0 0 10860 4 5 1 0 0 0 0 10861 3 6 1 0 0 0 0 10862 6 7 2 0 0 0 0 10863 7 8 1 0 0 0 0 10864 8 9 2 0 0 0 0 10865 9 10 1 0 0 0 0 10866 10 11 2 0 0 0 0 10867 6 11 1 0 0 0 0 10868 9 12 1 0 0 0 0 10869 12 13 1 0 0 0 0 10870 13 14 1 0 0 0 0 10871 14 15 2 0 0 0 0 10872 15 16 1 0 0 0 0 10873 16 17 2 0 0 0 0 10874 17 18 1 0 0 0 0 10875 18 19 2 0 0 0 0 10876 14 19 1 0 0 0 0 10877 19 20 1 0 0 0 0 10878 20 21 1 0 0 0 0 10879 21 22 2 0 0 0 0 10880 12 22 1 0 0 0 0 10881 22 23 1 0 0 0 0 10882 23 24 2 0 0 0 0 10883 23 25 1 0 0 0 0 10884 25 26 1 0 0 0 0 10885 26 27 1 0 0 0 0 10886 21 27 1 0 0 0 0 10887 26 28 1 0 0 0 0 10888 28 29 2 0 0 0 0 10889 29 30 1 0 0 0 0 10890 30 31 2 0 0 0 0 10891 31 32 1 0 0 0 0 10892 32 33 2 0 0 0 0 10893 28 33 1 0 0 0 0 10894M END 10895> <Name> 10896NS-0000162 10897 10898> <CDD Number> 10899CDD-1927341 10900 10901> <Lipinski score> 109021 10903 10904$$$$ 10905 10906Generated by Molecular Materials Informatics 10907 10908 22 25 0 0 0 0 0 0 0 0999 V2000 10909 1.6793 1.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10910 2.1428 0.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10911 3.5693 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10912 4.8684 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10913 6.1675 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10914 6.1675 -1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10915 4.8684 -2.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10916 3.5693 -1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10917 2.1428 -2.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10918 1.6793 -3.6452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10919 1.2611 -1.0050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10920 -0.2389 -1.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10921 -1.1205 -2.2186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10922 -2.5470 -1.7550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10923 -2.5470 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10924 -1.1205 0.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10925 -3.7607 0.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10926 -5.1310 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10927 -6.3445 0.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10928 -6.1878 2.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10929 -4.8174 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10930 -3.6038 2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10931 1 2 2 0 0 0 0 10932 2 3 1 0 0 0 0 10933 3 4 1 0 0 0 0 10934 4 5 1 0 0 0 0 10935 5 6 2 0 0 0 0 10936 6 7 1 0 0 0 0 10937 7 8 1 0 0 0 0 10938 3 8 1 0 0 0 0 10939 8 9 1 0 0 0 0 10940 9 10 2 0 0 0 0 10941 9 11 1 0 0 0 0 10942 2 11 1 0 0 0 0 10943 11 12 1 0 0 0 0 10944 12 13 2 0 0 0 0 10945 13 14 1 0 0 0 0 10946 14 15 1 0 0 0 0 10947 15 16 2 0 0 0 0 10948 12 16 1 0 0 0 0 10949 15 17 1 0 0 0 0 10950 17 18 2 0 0 0 0 10951 18 19 1 0 0 0 0 10952 19 20 2 0 0 0 0 10953 20 21 1 0 0 0 0 10954 21 22 2 0 0 0 0 10955 17 22 1 0 0 0 0 10956M END 10957> <Name> 10958NS-0000163 10959 10960> <CDD Number> 10961CDD-1432493 10962 10963> <Lipinski score> 109641 10965 10966$$$$ 10967 10968Generated by Molecular Materials Informatics 10969 10970 20 21 0 0 0 0 0 0 0 0999 V2000 10971 -5.0993 -4.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10972 -3.8003 -4.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10973 -2.5012 -4.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10974 -1.2021 -4.8547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10975 0.0967 -4.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10976 0.0967 -2.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10977 1.3958 -4.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10978 2.7661 -4.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10979 3.7698 -5.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10980 3.0198 -6.6583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10981 1.5525 -6.3465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10982 5.2616 -5.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10983 5.8715 -3.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10984 7.3633 -3.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10985 8.2450 -4.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10986 9.7367 -4.7322 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10987 7.6350 -6.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10988 8.5166 -7.4727 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10989 6.1432 -6.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10990 5.5330 -7.7863 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10991 1 2 1 0 0 0 0 10992 2 3 1 0 0 0 0 10993 3 4 1 0 0 0 0 10994 4 5 1 0 0 0 0 10995 5 6 2 0 0 0 0 10996 5 7 1 0 0 0 0 10997 7 8 2 0 0 0 0 10998 8 9 1 0 0 0 0 10999 9 10 2 0 0 0 0 11000 10 11 1 0 0 0 0 11001 7 11 1 0 0 0 0 11002 9 12 1 0 0 0 0 11003 12 13 2 0 0 0 0 11004 13 14 1 0 0 0 0 11005 14 15 2 0 0 0 0 11006 15 16 1 0 0 0 0 11007 15 17 1 0 0 0 0 11008 17 18 1 0 0 0 0 11009 17 19 2 0 0 0 0 11010 12 19 1 0 0 0 0 11011 19 20 1 0 0 0 0 11012M END 11013> <Name> 11014NS-0000164 11015 11016> <CDD Number> 11017CDD-2157889 11018 11019> <Lipinski score> 110201 11021 11022$$$$ 11023 11024Generated by Molecular Materials Informatics 11025 11026 39 42 0 0 0 0 0 0 0 0999 V2000 11027 5.8929 5.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11028 7.1917 4.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11029 7.9417 5.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11030 6.4418 2.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11031 8.4908 3.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11032 8.4908 2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11033 9.7899 1.2827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11034 7.1917 1.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11035 7.1917 -0.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11036 5.8929 -0.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11037 4.5938 -0.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11038 3.2234 -0.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11039 2.2198 0.2873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11040 2.9698 1.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11041 2.5062 3.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11042 3.5100 4.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11043 4.9770 3.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11044 5.4407 2.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11045 4.4369 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11046 8.4908 -0.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11047 8.4908 -2.4672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11048 9.7899 -0.2173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11049 11.0888 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11050 12.3878 -0.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11051 12.3878 1.2827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11052 13.6869 -0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11053 14.9858 -0.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11054 16.2849 -0.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11055 16.2849 -2.4672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11056 17.5840 -0.2173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11057 17.5840 1.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11058 18.8830 2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11059 20.1819 1.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11060 20.1819 -0.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11061 21.4810 -0.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11062 21.4810 -2.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11063 20.1819 -3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11064 18.8830 -2.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11065 18.8830 -0.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11066 1 2 1 0 0 0 0 11067 2 3 1 0 0 0 0 11068 2 4 1 0 0 0 0 11069 2 5 1 0 0 0 0 11070 5 6 1 0 0 0 0 11071 6 7 2 0 0 0 0 11072 6 8 1 0 0 0 0 11073 9 8 1 6 0 0 0 11074 9 10 1 0 0 0 0 11075 10 11 1 0 0 0 0 11076 11 12 2 0 0 0 0 11077 12 13 1 0 0 0 0 11078 13 14 1 0 0 0 0 11079 14 15 2 0 0 0 0 11080 15 16 1 0 0 0 0 11081 16 17 2 0 0 0 0 11082 17 18 1 0 0 0 0 11083 18 19 2 0 0 0 0 11084 11 19 1 0 0 0 0 11085 14 19 1 0 0 0 0 11086 9 20 1 0 0 0 0 11087 20 21 2 0 0 0 0 11088 20 22 1 0 0 0 0 11089 22 23 1 0 0 0 0 11090 23 24 1 0 0 0 0 11091 24 25 2 0 0 0 0 11092 24 26 1 0 0 0 0 11093 26 27 1 0 0 0 0 11094 27 28 1 0 0 0 0 11095 28 29 2 0 0 0 0 11096 28 30 1 0 0 0 0 11097 30 31 1 0 0 0 0 11098 31 32 1 0 0 0 0 11099 32 33 1 0 0 0 0 11100 33 34 1 0 0 0 0 11101 34 35 2 0 0 0 0 11102 35 36 1 0 0 0 0 11103 36 37 2 0 0 0 0 11104 37 38 1 0 0 0 0 11105 38 39 2 0 0 0 0 11106 30 39 1 0 0 0 0 11107 34 39 1 0 0 0 0 11108M END 11109> <Name> 11110NS-0000165 11111 11112> <CDD Number> 11113CDD-2157890 11114 11115> <Lipinski score> 111161 11117 11118$$$$ 11119 11120Generated by Molecular Materials Informatics 11121 11122 25 26 0 0 0 0 0 0 0 0999 V2000 11123 -2.6432 6.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11124 -1.3443 6.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11125 -0.0452 6.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11126 -1.3443 4.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11127 -0.0452 3.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11128 -0.0452 2.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11129 1.2538 1.5938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11130 1.2538 0.0938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11131 -0.2462 0.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11132 2.7538 0.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11133 1.2538 -1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11134 2.5528 -2.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11135 2.5528 -3.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11136 1.2538 -4.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11137 -0.0452 -3.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11138 -0.0452 -2.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11139 1.2538 -5.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11140 2.5528 -6.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11141 2.5528 -8.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11142 1.2538 -8.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11143 -0.0452 -8.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11144 -0.0452 -6.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11145 -1.3443 1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11146 -1.3443 0.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11147 -2.6432 2.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11148 1 2 1 0 0 0 0 11149 2 3 2 0 0 0 0 11150 2 4 1 0 0 0 0 11151 4 5 1 0 0 0 0 11152 5 6 1 0 0 0 0 11153 6 7 1 0 0 0 0 11154 7 8 1 0 0 0 0 11155 8 9 2 0 0 0 0 11156 8 10 2 0 0 0 0 11157 8 11 1 0 0 0 0 11158 11 12 2 0 0 0 0 11159 12 13 1 0 0 0 0 11160 13 14 2 0 0 0 0 11161 14 15 1 0 0 0 0 11162 15 16 2 0 0 0 0 11163 11 16 1 0 0 0 0 11164 14 17 1 0 0 0 0 11165 17 18 2 0 0 0 0 11166 18 19 1 0 0 0 0 11167 19 20 2 0 0 0 0 11168 20 21 1 0 0 0 0 11169 21 22 2 0 0 0 0 11170 17 22 1 0 0 0 0 11171 6 23 1 0 0 0 0 11172 23 24 1 0 0 0 0 11173 23 25 2 0 0 0 0 11174M END 11175> <Name> 11176NS-0000166 11177 11178> <CDD Number> 11179CDD-1440753 11180 11181> <Lipinski score> 111821 11183 11184$$$$ 11185 11186Generated by Molecular Materials Informatics 11187 11188 19 21 0 0 0 0 0 0 0 0999 V2000 11189 9.4899 6.8479 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11190 8.1910 6.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11191 8.1910 4.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11192 6.8919 3.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11193 5.5928 4.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11194 4.2939 3.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11195 4.2939 2.3479 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11196 2.9948 1.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11197 2.9948 0.0979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11198 1.6957 -0.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11199 1.6957 -2.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11200 0.3967 0.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11201 -1.0299 -0.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11202 -1.9115 0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11203 -1.0299 2.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11204 0.3967 1.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11205 1.6957 2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11206 5.5928 6.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11207 6.8919 6.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11208 1 2 1 0 0 0 0 11209 2 3 2 0 0 0 0 11210 3 4 1 0 0 0 0 11211 4 5 2 0 0 0 0 11212 5 6 1 0 0 0 0 11213 6 7 1 0 0 0 0 11214 7 8 1 0 0 0 0 11215 8 9 2 0 0 0 0 11216 9 10 1 0 0 0 0 11217 10 11 2 0 0 0 0 11218 10 12 1 0 0 0 0 11219 12 13 1 0 0 0 0 11220 13 14 1 0 0 0 0 11221 14 15 1 0 0 0 0 11222 15 16 1 0 0 0 0 11223 12 16 2 0 0 0 0 11224 16 17 1 0 0 0 0 11225 8 17 1 0 0 0 0 11226 5 18 1 0 0 0 0 11227 18 19 2 0 0 0 0 11228 2 19 1 0 0 0 0 11229M END 11230> <Name> 11231NS-0000167 11232 11233> <CDD Number> 11234CDD-2157891 11235 11236> <Lipinski score> 112370 11238 11239$$$$ 11240 11241Generated by Molecular Materials Informatics 11242 11243 18 19 0 0 0 0 0 0 0 0999 V2000 11244 -0.4546 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11245 0.8443 0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11246 0.8443 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11247 2.1434 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11248 2.1434 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11249 0.8443 -3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11250 0.8443 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11251 2.1434 -6.0375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11252 2.1434 -7.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11253 3.4424 -8.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11254 3.4424 -9.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11255 4.7415 -10.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11256 2.1434 -10.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11257 0.8443 -9.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11258 -0.4546 -10.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11259 0.8443 -8.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11260 -0.4546 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11261 -0.4546 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11262 1 2 1 0 0 0 0 11263 2 3 1 0 0 0 0 11264 3 4 2 0 0 0 0 11265 4 5 1 0 0 0 0 11266 5 6 2 0 0 0 0 11267 6 7 1 0 0 0 0 11268 7 8 1 0 0 0 0 11269 8 9 1 0 0 0 0 11270 9 10 2 0 0 0 0 11271 10 11 1 0 0 0 0 11272 11 12 2 0 0 0 0 11273 11 13 1 0 0 0 0 11274 13 14 2 0 0 0 0 11275 14 15 1 0 0 0 0 11276 14 16 1 0 0 0 0 11277 9 16 1 0 0 0 0 11278 6 17 1 0 0 0 0 11279 17 18 2 0 0 0 0 11280 3 18 1 0 0 0 0 11281M END 11282> <Name> 11283NS-0000168 11284 11285> <CDD Number> 11286CDD-2157844 11287 11288> <Lipinski score> 112890 11290 11291$$$$ 11292 11293Generated by Molecular Materials Informatics 11294 11295 24 26 0 0 0 0 0 0 0 0999 V2000 11296 1.6550 0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11297 1.6550 -0.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11298 2.8684 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11299 2.4050 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11300 3.2866 -4.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11301 2.6766 -5.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11302 4.7784 -4.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11303 5.6601 -5.2244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11304 7.1601 -5.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11305 8.0419 -4.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11306 7.6237 -6.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11307 6.4101 -7.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11308 5.1966 -6.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11309 3.7701 -7.1146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11310 0.9050 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11311 0.0233 -4.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11312 0.4415 -1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11313 -0.9852 -1.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11314 -1.2970 0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11315 -2.7236 0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11316 -3.0354 2.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11317 -1.9207 3.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11318 -0.4941 2.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11319 -0.1823 1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11320 1 2 1 0 0 0 0 11321 2 3 2 0 0 0 0 11322 3 4 1 0 0 0 0 11323 4 5 1 0 0 0 0 11324 5 6 2 0 0 0 0 11325 5 7 1 0 0 0 0 11326 7 8 1 0 0 0 0 11327 8 9 1 0 0 0 0 11328 9 10 2 0 0 0 0 11329 9 11 1 0 0 0 0 11330 11 12 1 0 0 0 0 11331 12 13 1 0 0 0 0 11332 8 13 1 0 0 0 0 11333 13 14 2 0 0 0 0 11334 4 15 2 0 0 0 0 11335 15 16 1 0 0 0 0 11336 15 17 1 0 0 0 0 11337 2 17 1 0 0 0 0 11338 17 18 1 0 0 0 0 11339 18 19 1 0 0 0 0 11340 19 20 2 0 0 0 0 11341 20 21 1 0 0 0 0 11342 21 22 2 0 0 0 0 11343 22 23 1 0 0 0 0 11344 23 24 2 0 0 0 0 11345 19 24 1 0 0 0 0 11346M END 11347> <Name> 11348NS-0000169 11349 11350> <CDD Number> 11351CDD-213640 11352 11353> <Lipinski score> 113541 11355 11356$$$$ 11357 11358Generated by Molecular Materials Informatics 11359 11360 29 32 0 0 0 0 0 0 0 0999 V2000 11361 0.0489 -7.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11362 0.5123 -5.5940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11363 -0.4913 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11364 -1.9586 -4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11365 -2.9622 -3.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11366 -2.4988 -2.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11367 -3.5024 -1.1351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11368 -3.0389 0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11369 -1.0315 -1.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11370 -0.0278 -3.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11371 -0.5680 -0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11372 -1.4497 0.7022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11373 -0.5680 1.9157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11374 0.8585 1.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11375 2.1576 2.2022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11376 3.4567 1.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11377 3.4567 -0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11378 2.1576 -0.7978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11379 0.8585 -0.0478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11380 4.7558 -0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11381 6.0547 -0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11382 7.3538 -0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11383 7.3538 -2.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11384 8.6529 -3.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11385 9.9518 -2.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11386 6.0547 -3.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11387 6.0547 -4.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11388 4.7558 -5.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11389 4.7558 -2.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11390 1 2 1 0 0 0 0 11391 2 3 1 0 0 0 0 11392 3 4 2 0 0 0 0 11393 4 5 1 0 0 0 0 11394 5 6 2 0 0 0 0 11395 6 7 1 0 0 0 0 11396 7 8 1 0 0 0 0 11397 6 9 1 0 0 0 0 11398 9 10 2 0 0 0 0 11399 3 10 1 0 0 0 0 11400 9 11 1 0 0 0 0 11401 11 12 2 0 0 0 0 11402 12 13 1 0 0 0 0 11403 13 14 2 0 0 0 0 11404 14 15 1 0 0 0 0 11405 15 16 1 0 0 0 0 11406 16 17 1 0 0 0 0 11407 17 18 2 0 0 0 0 11408 18 19 1 0 0 0 0 11409 11 19 1 0 0 0 0 11410 14 19 1 0 0 0 0 11411 17 20 1 0 0 0 0 11412 20 21 2 0 0 0 0 11413 21 22 1 0 0 0 0 11414 22 23 2 0 0 0 0 11415 23 24 1 0 0 0 0 11416 24 25 1 0 0 0 0 11417 23 26 1 0 0 0 0 11418 26 27 1 0 0 0 0 11419 27 28 1 0 0 0 0 11420 26 29 2 0 0 0 0 11421 20 29 1 0 0 0 0 11422M END 11423> <Name> 11424NS-0000170 11425 11426> <CDD Number> 11427CDD-2157856 11428 11429> <Lipinski score> 114301 11431 11432$$$$ 11433 11434Generated by Molecular Materials Informatics 11435 11436 24 26 0 0 0 0 0 0 0 0999 V2000 11437 1.7211 -8.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11438 1.7211 -6.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11439 0.4222 -5.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11440 -0.8769 -6.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11441 -2.1760 -5.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11442 -2.1760 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11443 -3.4749 -3.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11444 -3.4749 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11445 -0.8769 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11446 0.4222 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11447 -0.8769 -2.1375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11448 0.6231 -2.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11449 -2.3769 -2.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11450 -0.8769 -0.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11451 0.4222 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11452 0.4222 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11453 1.7211 2.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11454 3.0202 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11455 4.3193 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11456 5.6184 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11457 5.6184 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11458 4.3193 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11459 3.0202 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11460 1.7211 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11461 1 2 1 0 0 0 0 11462 2 3 1 0 0 0 0 11463 3 4 2 0 0 0 0 11464 4 5 1 0 0 0 0 11465 5 6 2 0 0 0 0 11466 6 7 1 0 0 0 0 11467 7 8 1 0 0 0 0 11468 6 9 1 0 0 0 0 11469 9 10 2 0 0 0 0 11470 3 10 1 0 0 0 0 11471 9 11 1 0 0 0 0 11472 11 12 2 0 0 0 0 11473 11 13 2 0 0 0 0 11474 11 14 1 0 0 0 0 11475 14 15 1 0 0 0 0 11476 15 16 2 0 0 0 0 11477 16 17 1 0 0 0 0 11478 17 18 2 0 0 0 0 11479 18 19 1 0 0 0 0 11480 19 20 2 0 0 0 0 11481 20 21 1 0 0 0 0 11482 21 22 2 0 0 0 0 11483 22 23 1 0 0 0 0 11484 18 23 1 0 0 0 0 11485 23 24 2 0 0 0 0 11486 15 24 1 0 0 0 0 11487M END 11488> <Name> 11489NS-0000171 11490 11491> <CDD Number> 11492CDD-141368 11493 11494> <Lipinski score> 114951 11496 11497$$$$ 11498 11499Generated by Molecular Materials Informatics 11500 11501 29 32 0 0 0 0 0 0 0 0999 V2000 11502 2.5231 -2.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11503 1.7731 -1.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11504 0.2731 -1.5233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11505 2.5231 -0.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11506 1.7731 1.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11507 0.2731 1.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11508 -0.4769 -0.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11509 -1.9769 -0.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11510 -2.7269 1.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11511 -1.9769 2.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11512 -2.7269 3.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11513 -1.9769 4.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11514 -0.4769 4.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11515 0.2731 3.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11516 -0.4769 2.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11517 4.0231 -0.2242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11518 4.9047 -1.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11519 4.4413 -2.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11520 6.3312 -0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11521 7.6303 -1.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11522 8.9294 -0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11523 8.9294 0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11524 7.6303 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11525 6.3312 0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11526 4.9047 0.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11527 4.4413 2.4160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11528 10.2285 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11529 11.5274 0.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11530 10.2285 2.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11531 1 2 1 0 0 0 0 11532 2 3 2 0 0 0 0 11533 2 4 1 0 0 0 0 11534 4 5 1 0 0 0 0 11535 5 6 1 0 0 0 0 11536 6 7 1 0 0 0 0 11537 7 8 2 0 0 0 0 11538 8 9 1 0 0 0 0 11539 9 10 2 0 0 0 0 11540 10 11 1 0 0 0 0 11541 11 12 2 0 0 0 0 11542 12 13 1 0 0 0 0 11543 13 14 2 0 0 0 0 11544 14 15 1 0 0 0 0 11545 6 15 2 0 0 0 0 11546 10 15 1 0 0 0 0 11547 4 16 1 1 0 0 0 11548 16 17 1 0 0 0 0 11549 17 18 2 0 0 0 0 11550 17 19 1 0 0 0 0 11551 19 20 2 0 0 0 0 11552 20 21 1 0 0 0 0 11553 21 22 2 0 0 0 0 11554 22 23 1 0 0 0 0 11555 23 24 2 0 0 0 0 11556 19 24 1 0 0 0 0 11557 24 25 1 0 0 0 0 11558 16 25 1 0 0 0 0 11559 25 26 2 0 0 0 0 11560 22 27 1 0 0 0 0 11561 27 28 1 0 0 0 0 11562 27 29 2 0 0 0 0 11563M END 11564> <Name> 11565NS-0000172 11566 11567> <CDD Number> 11568CDD-2157892 11569 11570> <Lipinski score> 115711 11572 11573$$$$ 11574 11575Generated by Molecular Materials Informatics 11576 11577 27 28 0 0 0 0 0 0 0 0999 V2000 11578 3.6669 6.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11579 2.3680 5.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11580 1.6180 6.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11581 3.1180 4.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11582 1.0689 4.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11583 1.0689 3.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11584 2.3680 2.5260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11585 -0.2301 2.5260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11586 -0.2301 1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11587 -1.5290 0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11588 -1.5290 -1.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11589 -0.3156 -2.1056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11590 -0.7790 -3.5323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11591 -2.2790 -3.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11592 -2.7426 -2.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11593 -3.1608 -4.7457 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11594 -4.3742 -3.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11595 -1.9472 -5.6273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11596 -4.0424 -5.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11597 -3.4323 -7.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11598 -1.9405 -7.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11599 -1.3305 -8.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11600 -2.2121 -10.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11601 -1.6021 -11.4403 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11602 -3.7039 -9.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11603 -4.3139 -8.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11604 -5.8057 -8.3862 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11605 1 2 1 0 0 0 0 11606 2 3 1 0 0 0 0 11607 2 4 1 0 0 0 0 11608 2 5 1 0 0 0 0 11609 5 6 1 0 0 0 0 11610 6 7 2 0 0 0 0 11611 6 8 1 0 0 0 0 11612 8 9 1 0 0 0 0 11613 9 10 1 0 0 0 0 11614 10 11 1 0 0 0 0 11615 11 12 2 0 0 0 0 11616 12 13 1 0 0 0 0 11617 13 14 2 0 0 0 0 11618 14 15 1 0 0 0 0 11619 11 15 1 0 0 0 0 11620 14 16 1 0 0 0 0 11621 16 17 2 0 0 0 0 11622 16 18 2 0 0 0 0 11623 16 19 1 0 0 0 0 11624 19 20 1 0 0 0 0 11625 20 21 2 0 0 0 0 11626 21 22 1 0 0 0 0 11627 22 23 2 0 0 0 0 11628 23 24 1 0 0 0 0 11629 23 25 1 0 0 0 0 11630 25 26 2 0 0 0 0 11631 20 26 1 0 0 0 0 11632 26 27 1 0 0 0 0 11633M END 11634> <Name> 11635NS-0000173 11636 11637> <CDD Number> 11638CDD-233933 11639 11640> <Lipinski score> 116411 11642 11643$$$$ 11644 11645Generated by Molecular Materials Informatics 11646 11647 38 40 0 0 0 0 0 0 0 0999 V2000 11648 1.4666 1.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11649 2.5475 0.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11650 3.9886 1.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11651 4.3490 2.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11652 5.7901 3.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11653 6.8710 2.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11654 6.5107 0.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11655 5.0696 0.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11656 4.7094 -1.1641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11657 5.7901 -2.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11658 5.4299 -3.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11659 7.2314 -1.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11660 8.3121 -2.8283 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11661 9.7534 -2.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11662 10.1136 -0.9561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11663 10.8342 -3.4523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11664 12.2754 -3.0363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11665 13.3564 -4.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11666 12.9960 -5.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11667 14.7975 -3.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11668 15.8784 -4.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11669 17.3195 -4.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11670 17.8300 -2.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11671 19.3291 -2.9236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11672 19.7451 -4.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11673 21.0946 -5.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11674 21.2019 -6.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11675 19.9599 -7.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11676 18.6104 -6.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11677 18.5031 -5.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11678 15.1576 -2.2043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11679 14.0769 -1.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11680 12.6356 -1.5803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11681 14.4371 0.2919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11682 13.3564 1.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11683 14.3964 2.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11684 12.3162 0.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11685 12.2754 2.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11686 1 2 1 0 0 0 0 11687 2 3 1 0 0 0 0 11688 3 4 2 0 0 0 0 11689 4 5 1 0 0 0 0 11690 5 6 2 0 0 0 0 11691 6 7 1 0 0 0 0 11692 7 8 2 0 0 0 0 11693 3 8 1 0 0 0 0 11694 8 9 1 0 0 0 0 11695 9 10 1 0 0 0 0 11696 10 11 2 0 0 0 0 11697 10 12 1 0 0 0 0 11698 12 13 1 0 0 0 0 11699 13 14 1 0 0 0 0 11700 14 15 2 0 0 0 0 11701 14 16 1 0 0 0 0 11702 16 17 1 0 0 0 0 11703 17 18 1 0 0 0 0 11704 18 19 2 0 0 0 0 11705 18 20 1 0 0 0 0 11706 20 21 1 0 0 0 0 11707 21 22 1 0 0 0 0 11708 22 23 2 0 0 0 0 11709 23 24 1 0 0 0 0 11710 24 25 1 0 0 0 0 11711 25 26 2 0 0 0 0 11712 26 27 1 0 0 0 0 11713 27 28 2 0 0 0 0 11714 28 29 1 0 0 0 0 11715 29 30 2 0 0 0 0 11716 22 30 1 0 0 0 0 11717 25 30 1 0 0 0 0 11718 20 31 1 1 0 0 0 11719 31 32 1 0 0 0 0 11720 32 33 2 0 0 0 0 11721 32 34 1 0 0 0 0 11722 34 35 1 0 0 0 0 11723 35 36 1 0 0 0 0 11724 35 37 1 0 0 0 0 11725 35 38 1 0 0 0 0 11726M END 11727> <Name> 11728NS-0000174 11729 11730> <CDD Number> 11731CDD-2157893 11732 11733> <Lipinski score> 117341 11735 11736$$$$ 11737 11738Generated by Molecular Materials Informatics 11739 11740 26 28 0 0 0 0 0 0 0 0999 V2000 11741 -0.7112 5.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11742 0.5877 4.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11743 0.5877 3.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11744 1.8868 2.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11745 1.8868 1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11746 0.5877 0.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11747 -0.7112 1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11748 -0.7112 2.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11749 0.5877 -1.2197 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11750 -0.9123 -1.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11751 2.0877 -1.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11752 0.5877 -2.7197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11753 1.8013 -3.6014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11754 1.3377 -5.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11755 2.2195 -6.2415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11756 3.7111 -6.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11757 4.3213 -4.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11758 4.5930 -7.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11759 6.0846 -7.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11760 6.9664 -8.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11761 6.3562 -9.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11762 4.8644 -9.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11763 3.9828 -8.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11764 -0.1623 -5.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11765 -0.6258 -3.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11766 -2.0523 -3.1379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11767 1 2 1 0 0 0 0 11768 2 3 1 0 0 0 0 11769 3 4 2 0 0 0 0 11770 4 5 1 0 0 0 0 11771 5 6 2 0 0 0 0 11772 6 7 1 0 0 0 0 11773 7 8 2 0 0 0 0 11774 3 8 1 0 0 0 0 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3.7347 -3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11817 3.7347 -5.2875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11818 2.4356 -6.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11819 2.4356 -7.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11820 3.7347 -8.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11821 1.1366 -8.2874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11822 1.1366 -9.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11823 -0.1623 -10.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11824 -1.4613 -9.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11825 -1.4613 -8.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11826 -0.1623 -7.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11827 2.4356 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11828 2.4356 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11829 1 2 1 0 0 0 0 11830 2 3 1 0 0 0 0 11831 2 4 1 0 0 0 0 11832 4 5 2 0 0 0 0 11833 5 6 1 0 0 0 0 11834 6 7 2 0 0 0 0 11835 7 8 1 0 0 0 0 11836 8 9 1 0 0 0 0 11837 9 10 1 0 0 0 0 11838 10 11 2 0 0 0 0 11839 10 12 1 0 0 0 0 11840 12 13 1 0 0 0 0 11841 13 14 1 0 0 0 0 11842 14 15 1 0 0 0 0 11843 15 16 1 0 0 0 0 11844 16 17 1 0 0 0 0 11845 12 17 1 0 0 0 0 11846 7 18 1 0 0 0 0 11847 18 19 2 0 0 0 0 11848 4 19 1 0 0 0 0 11849M END 11850> <Name> 11851NS-0000176 11852 11853> <CDD Number> 11854CDD-2157894 11855 11856> <Lipinski score> 118571 11858 11859$$$$ 11860 11861Generated by Molecular Materials Informatics 11862 11863 28 30 0 0 0 0 0 0 0 0999 V2000 11864 2.2710 -4.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11865 2.2710 -5.9015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11866 3.4845 -6.7832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11867 3.0210 -8.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11868 1.5210 -8.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11869 1.0575 -6.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11870 -0.3693 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11871 -1.4840 -7.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11872 -0.6811 -4.8524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11873 -2.1077 -4.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11874 -3.2224 -5.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11875 -4.6490 -4.9291 0.0000 C 0 0 0 0 0 0 0 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1 0 0 0 0 11898 6 7 1 0 0 0 0 11899 7 8 2 0 0 0 0 11900 7 9 1 0 0 0 0 11901 9 10 1 0 0 0 0 11902 10 11 2 0 0 0 0 11903 11 12 1 0 0 0 0 11904 12 13 2 0 0 0 0 11905 13 14 1 0 0 0 0 11906 14 15 2 0 0 0 0 11907 10 15 1 0 0 0 0 11908 13 16 1 0 0 0 0 11909 16 17 2 0 0 0 0 11910 16 18 2 0 0 0 0 11911 16 19 1 0 0 0 0 11912 19 20 1 0 0 0 0 11913 20 21 1 0 0 0 0 11914 21 22 1 0 0 0 0 11915 22 23 1 0 0 0 0 11916 23 24 1 0 0 0 0 11917 19 24 1 0 0 0 0 11918 4 25 1 0 0 0 0 11919 25 26 1 0 0 0 0 11920 25 27 1 0 0 0 0 11921 25 28 1 0 0 0 0 11922M END 11923> <Name> 11924NS-0000177 11925 11926> <CDD Number> 11927CDD-2157895 11928 11929> <Lipinski score> 119301 11931 11932$$$$ 11933 11934Generated by Molecular Materials Informatics 11935 11936 33 36 0 0 0 0 0 0 0 0999 V2000 11937 5.3262 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11938 6.6253 -0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11939 7.9242 -0.9937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11940 9.2233 -0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11941 9.2233 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0 0 0 0 0 0 0 0 0 0 12455 2.5193 6.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12456 1.2202 10.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12457 -0.0788 11.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12458 -0.0788 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12459 1.2202 13.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12460 2.5193 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12461 2.5193 11.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12462 1 2 2 0 0 0 0 12463 2 3 1 0 0 0 0 12464 3 4 1 0 0 0 0 12465 4 5 1 0 0 0 0 12466 5 6 1 0 0 0 0 12467 6 7 2 0 0 0 0 12468 6 8 2 0 0 0 0 12469 6 9 1 0 0 0 0 12470 9 10 2 0 0 0 0 12471 10 11 1 0 0 0 0 12472 11 12 2 0 0 0 0 12473 12 13 1 0 0 0 0 12474 13 14 2 0 0 0 0 12475 14 15 1 0 0 0 0 12476 15 16 1 0 0 0 0 12477 16 17 2 0 0 0 0 12478 9 17 1 0 0 0 0 12479 13 17 1 0 0 0 0 12480 2 18 1 0 0 0 0 12481 18 19 1 0 0 0 0 12482 19 20 1 0 0 0 0 12483 20 21 1 0 0 0 0 12484 21 22 1 0 0 0 0 12485 22 23 1 0 0 0 0 12486 18 23 1 0 0 0 0 12487 21 24 1 0 0 0 0 12488 24 25 2 0 0 0 0 12489 25 26 1 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 12522 8.3464 -3.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12523 9.6453 -4.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12524 9.6453 -5.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12525 8.3464 -6.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12526 7.0473 -5.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12527 3.1502 -1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12528 1.8511 -1.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12529 -2.0460 1.1813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12530 -3.3451 0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12531 -4.6440 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12532 -4.6440 2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12533 -3.3451 3.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12534 -2.0460 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12535 1 2 1 0 0 0 0 12536 2 3 1 0 0 0 0 12537 3 4 2 0 0 0 0 12538 4 5 1 0 0 0 0 12539 5 6 2 0 0 0 0 12540 6 7 1 0 0 0 0 12541 7 8 2 0 0 0 0 12542 8 9 1 0 0 0 0 12543 9 10 1 0 0 0 0 12544 10 11 1 0 0 0 0 12545 11 12 2 0 0 0 0 12546 11 13 1 0 0 0 0 12547 13 14 1 0 0 0 0 12548 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0 0 0 0 12587 8.1529 -6.4235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12588 5.7795 -7.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12589 6.3895 -8.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12590 5.5079 -10.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12591 4.0161 -9.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12592 3.1345 -11.1206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12593 1.6427 -10.9639 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12594 1.7996 -9.4721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12595 1.4859 -12.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12596 0.1509 -10.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12597 -0.7307 -12.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12598 -2.2225 -11.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12599 -2.8325 -10.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12600 -1.9509 -9.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12601 -0.4591 -9.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12602 3.4061 -8.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12603 4.2877 -7.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12604 6.4691 -2.2563 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12605 1 2 1 0 0 0 0 12606 2 3 1 0 0 0 0 12607 3 4 2 0 0 0 0 12608 4 5 1 0 0 0 0 12609 5 6 2 0 0 0 0 12610 6 7 1 0 0 0 0 12611 7 8 1 0 0 0 0 12612 8 9 2 0 0 0 0 12613 8 10 1 0 0 0 0 12614 10 11 2 0 0 0 0 12615 11 12 1 0 0 0 0 12616 12 13 2 0 0 0 0 12617 13 14 1 0 0 0 0 12618 14 15 1 0 0 0 0 12619 15 16 2 0 0 0 0 12620 15 17 2 0 0 0 0 12621 15 18 1 0 0 0 0 12622 18 19 2 0 0 0 0 12623 19 20 1 0 0 0 0 12624 20 21 2 0 0 0 0 12625 21 22 1 0 0 0 0 12626 22 23 2 0 0 0 0 12627 18 23 1 0 0 0 0 12628 13 24 1 0 0 0 0 12629 24 25 2 0 0 0 0 12630 10 25 1 0 0 0 0 12631 6 26 1 0 0 0 0 12632 3 26 1 0 0 0 0 12633M END 12634> <Name> 12635NS-0000187 12636 12637> <CDD Number> 12638CDD-226881 12639 12640> <Lipinski score> 126411 12642 12643$$$$ 12644 12645Generated by Molecular Materials Informatics 12646 12647 27 29 0 0 0 0 0 0 0 0999 V2000 12648 -4.1661 8.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12649 -2.8672 7.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12650 -3.6172 6.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12651 -2.1172 8.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12652 -1.5681 6.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12653 -0.2690 7.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12654 -0.2690 9.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12655 1.0299 9.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12656 2.3290 9.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12657 2.3290 7.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12658 1.0299 6.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12659 1.0299 5.2846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12660 2.3290 4.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12661 3.6280 5.2846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12662 4.9270 4.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12663 6.2260 5.2846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12664 6.2260 6.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12665 7.5251 7.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12666 7.5251 9.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12667 4.9270 3.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12668 3.6280 2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12669 2.3290 3.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 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score> 127121 12713 12714$$$$ 12715 12716Generated by Molecular Materials Informatics 12717 12718 23 25 0 0 0 0 0 0 0 0999 V2000 12719 -0.3166 6.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12720 -0.3166 5.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12721 0.9825 4.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12722 0.9825 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12723 2.2814 2.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12724 2.2814 0.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12725 0.9825 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12726 -0.3166 0.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12727 -0.3166 2.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12728 -1.6157 2.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12729 -2.9146 2.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12730 -4.2137 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12731 0.9825 -1.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12732 2.1959 -2.6016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12733 1.7325 -4.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12734 0.2325 -4.0282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12735 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<Lipinski score> 127751 12776 12777$$$$ 12778 12779Generated by Molecular Materials Informatics 12780 12781 23 25 0 0 0 0 0 0 0 0999 V2000 12782 0.5331 0.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12783 0.5331 -0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12784 1.7465 -1.6635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12785 1.2831 -3.0900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12786 -0.2169 -3.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12787 -1.0987 -4.3036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12788 -0.6805 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12789 -2.1070 -1.2000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12790 -2.4188 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12791 -3.8454 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12792 -4.1573 2.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12793 -3.0426 3.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12794 -3.3545 4.6687 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12795 -1.6160 2.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12796 -1.3041 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12797 2.1647 -4.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12798 3.6565 -4.1467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12799 4.5381 -5.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12800 6.0298 -5.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12801 3.9279 -6.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12802 2.4363 -6.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12803 1.8261 -8.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12804 1.5545 -5.6739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12805 1 2 1 0 0 0 0 12806 2 3 2 0 0 0 0 12807 3 4 1 0 0 0 0 12808 4 5 1 0 0 0 0 12809 5 6 1 0 0 0 0 12810 5 7 2 0 0 0 0 12811 2 7 1 0 0 0 0 12812 7 8 1 0 0 0 0 12813 8 9 1 0 0 0 0 12814 9 10 2 0 0 0 0 12815 10 11 1 0 0 0 0 12816 11 12 2 0 0 0 0 12817 12 13 1 0 0 0 0 12818 12 14 1 0 0 0 0 12819 14 15 2 0 0 0 0 12820 9 15 1 0 0 0 0 12821 4 16 1 0 0 0 0 12822 16 17 2 0 0 0 0 12823 17 18 1 0 0 0 0 12824 18 19 1 0 0 0 0 12825 18 20 2 0 0 0 0 12826 20 21 1 0 0 0 0 12827 21 22 1 0 0 0 0 12828 21 23 2 0 0 0 0 12829 16 23 1 0 0 0 0 12830M END 12831> <Name> 12832NS-0000190 12833 12834> <CDD Number> 12835CDD-264080 12836 12837> <Lipinski score> 128381 12839 12840$$$$ 12841 12842Generated by Molecular Materials Informatics 12843 12844 23 25 0 0 0 0 0 0 0 0999 V2000 12845 -3.7641 4.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12846 -3.7641 2.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12847 -2.4650 2.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12848 -2.4650 0.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12849 -1.2516 -0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12850 -1.7150 -1.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12851 -3.2150 -1.7254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12852 -3.6786 -0.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12853 -0.8334 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12854 -1.4436 -4.3091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12855 0.6584 -2.7821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12856 1.5400 -3.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12857 3.0318 -3.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12858 3.9134 -5.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12859 3.3032 -6.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12860 1.8116 -6.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12861 0.9298 -5.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12862 1.2684 -1.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12863 0.3867 -0.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12864 0.9969 1.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12865 2.4885 1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12866 3.3703 0.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12867 2.7601 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12868 1 2 1 0 0 0 0 12869 2 3 1 0 0 0 0 12870 3 4 1 0 0 0 0 12871 4 5 2 0 0 0 0 12872 5 6 1 0 0 0 0 12873 6 7 2 0 0 0 0 12874 7 8 1 0 0 0 0 12875 4 8 1 0 0 0 0 12876 6 9 1 0 0 0 0 12877 9 10 2 0 0 0 0 12878 9 11 1 0 0 0 0 12879 11 12 1 0 0 0 0 12880 12 13 1 0 0 0 0 12881 13 14 1 0 0 0 0 12882 14 15 1 0 0 0 0 12883 15 16 1 0 0 0 0 12884 16 17 1 0 0 0 0 12885 12 17 1 0 0 0 0 12886 11 18 1 0 0 0 0 12887 18 19 1 0 0 0 0 12888 19 20 1 0 0 0 0 12889 20 21 1 0 0 0 0 12890 21 22 1 0 0 0 0 12891 22 23 1 0 0 0 0 12892 18 23 1 0 0 0 0 12893M END 12894> <Name> 12895NS-0000191 12896 12897> <CDD Number> 12898CDD-310206 12899 12900> <Lipinski score> 129011 12902 12903$$$$ 12904 12905Generated by Molecular Materials Informatics 12906 12907 25 28 0 0 0 0 0 0 0 0999 V2000 12908 -4.7874 -5.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12909 -3.7836 -4.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12910 -4.0956 -3.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12911 -2.7965 -2.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12912 -2.6396 -0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12913 -1.6818 -3.3570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12914 -2.2918 -4.7273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12915 -0.2145 -3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12916 0.2490 -1.6186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12917 1.7162 -1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12918 2.1797 0.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12919 3.6470 0.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12920 4.1104 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12921 5.5777 2.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12922 6.0413 3.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12923 2.7199 -2.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12924 4.2199 -2.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12925 5.2237 -1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12926 6.6908 -1.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12927 7.1544 -3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12928 6.1506 -4.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12929 4.6835 -3.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12930 3.4699 -4.7297 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12931 2.2564 -3.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12932 0.7891 -4.1599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12933 1 2 1 0 0 0 0 12934 2 3 1 0 0 0 0 12935 3 4 2 0 0 0 0 12936 4 5 1 0 0 0 0 12937 4 6 1 0 0 0 0 12938 6 7 1 0 0 0 0 12939 2 7 2 0 0 0 0 12940 6 8 1 0 0 0 0 12941 8 9 2 0 0 0 0 12942 9 10 1 0 0 0 0 12943 10 11 1 0 0 0 0 12944 11 12 1 0 0 0 0 12945 12 13 1 0 0 0 0 12946 13 14 1 0 0 0 0 12947 14 15 1 0 0 0 0 12948 10 16 2 0 0 0 0 12949 16 17 1 0 0 0 0 12950 17 18 1 0 0 0 0 12951 18 19 1 0 0 0 0 12952 19 20 1 0 0 0 0 12953 20 21 1 0 0 0 0 12954 21 22 1 0 0 0 0 12955 17 22 2 0 0 0 0 12956 22 23 1 0 0 0 0 12957 23 24 1 0 0 0 0 12958 16 24 1 0 0 0 0 12959 24 25 2 0 0 0 0 12960 8 25 1 0 0 0 0 12961M END 12962> <Name> 12963NS-0000192 12964 12965> <CDD Number> 12966CDD-177138 12967 12968> <Lipinski score> 129691 12970 12971$$$$ 12972 12973Generated by Molecular Materials Informatics 12974 12975 24 27 0 0 0 0 0 0 0 0999 V2000 12976 0.6821 -6.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12977 0.6821 -4.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12978 1.9811 -3.8249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12979 3.2802 -4.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12980 3.2802 -6.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12981 1.9811 -6.8248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12982 1.9811 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12983 0.6821 -1.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12984 0.6821 -0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12985 1.9811 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12986 1.9811 2.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12987 0.6821 2.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12988 0.6821 4.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12989 1.9811 5.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12990 3.2802 4.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12991 3.2802 2.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12992 3.2802 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12993 3.2802 -1.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12994 4.5790 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12995 4.5790 2.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12996 5.8781 2.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12997 7.1771 2.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12998 7.1771 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12999 5.8781 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13000 1 2 1 0 0 0 0 13001 2 3 1 0 0 0 0 13002 3 4 1 0 0 0 0 13003 4 5 1 0 0 0 0 13004 5 6 1 0 0 0 0 13005 1 6 1 0 0 0 0 13006 3 7 1 0 0 0 0 13007 7 8 2 0 0 0 0 13008 8 9 1 0 0 0 0 13009 9 10 2 0 0 0 0 13010 10 11 1 0 0 0 0 13011 11 12 2 0 0 0 0 13012 12 13 1 0 0 0 0 13013 13 14 2 0 0 0 0 13014 14 15 1 0 0 0 0 13015 15 16 2 0 0 0 0 13016 11 16 1 0 0 0 0 13017 10 17 1 0 0 0 0 13018 17 18 2 0 0 0 0 13019 7 18 1 0 0 0 0 13020 17 19 1 0 0 0 0 13021 19 20 2 0 0 0 0 13022 20 21 1 0 0 0 0 13023 21 22 2 0 0 0 0 13024 22 23 1 0 0 0 0 13025 23 24 2 0 0 0 0 13026 19 24 1 0 0 0 0 13027M END 13028> <Name> 13029NS-0000193 13030 13031> <CDD Number> 13032CDD-263100 13033 13034> <Lipinski score> 130351 13036 13037$$$$ 13038 13039Generated by Molecular Materials Informatics 13040 13041 14 15 0 0 0 0 0 0 0 0999 V2000 13042 1.3565 1.2988 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13043 1.3565 -0.2012 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13044 2.5699 -1.0829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13045 2.1065 -2.5094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13046 0.6065 -2.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13047 0.1429 -1.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13048 -1.2837 -0.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13049 -2.7102 -0.1558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13050 -0.2753 -3.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13051 0.3349 -5.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13052 -0.5468 -6.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13053 -2.0386 -6.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13054 -2.6488 -4.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13055 -1.7670 -3.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13056 1 2 1 0 0 0 0 13057 2 3 1 0 0 0 0 13058 3 4 1 0 0 0 0 13059 4 5 2 0 0 0 0 13060 5 6 1 0 0 0 0 13061 2 6 2 0 0 0 0 13062 6 7 1 0 0 0 0 13063 7 8 3 0 0 0 0 13064 5 9 1 0 0 0 0 13065 9 10 2 0 0 0 0 13066 10 11 1 0 0 0 0 13067 11 12 2 0 0 0 0 13068 12 13 1 0 0 0 0 13069 13 14 2 0 0 0 0 13070 9 14 1 0 0 0 0 13071M CHG 2 1 -1 2 1 13072M END 13073> <Name> 13074NS-0000194 13075 13076> <CDD Number> 13077CDD-2157842 13078 13079> <Lipinski score> 130801 13081 13082$$$$ 13083 13084Generated by Molecular Materials Informatics 13085 13086 25 27 0 0 0 0 0 0 0 0999 V2000 13087 -1.0465 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13088 0.2524 -1.2878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13089 1.5515 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13090 0.2524 -2.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13091 1.4661 -3.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13092 1.0024 -5.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13093 -0.4976 -5.0960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13094 -0.9610 -3.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13095 -2.3876 -3.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13096 -3.8141 -2.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13097 1.8843 -6.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13098 3.3759 -6.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13099 4.2577 -7.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13100 3.6475 -8.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13101 4.5292 -9.9502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13102 6.0210 -9.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13103 6.9026 -11.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13104 8.3944 -10.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13105 9.2761 -12.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13106 8.6661 -13.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13107 9.5477 -14.6475 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13108 7.1743 -13.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13109 6.2926 -12.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13110 2.1557 -8.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13111 1.2741 -7.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13112 1 2 1 0 0 0 0 13113 2 3 1 0 0 0 0 13114 2 4 1 0 0 0 0 13115 4 5 1 0 0 0 0 13116 5 6 1 0 0 0 0 13117 6 7 2 0 0 0 0 13118 7 8 1 0 0 0 0 13119 4 8 2 0 0 0 0 13120 8 9 1 0 0 0 0 13121 9 10 3 0 0 0 0 13122 6 11 1 0 0 0 0 13123 11 12 2 0 0 0 0 13124 12 13 1 0 0 0 0 13125 13 14 2 0 0 0 0 13126 14 15 1 0 0 0 0 13127 15 16 1 0 0 0 0 13128 16 17 1 0 0 0 0 13129 17 18 2 0 0 0 0 13130 18 19 1 0 0 0 0 13131 19 20 2 0 0 0 0 13132 20 21 1 0 0 0 0 13133 20 22 1 0 0 0 0 13134 22 23 2 0 0 0 0 13135 17 23 1 0 0 0 0 13136 14 24 1 0 0 0 0 13137 24 25 2 0 0 0 0 13138 11 25 1 0 0 0 0 13139M END 13140> <Name> 13141NS-0000195 13142 13143> <CDD Number> 13144CDD-324279 13145 13146> <Lipinski score> 131470 13148 13149$$$$ 13150 13151Generated by Molecular Materials Informatics 13152 13153 10 10 0 0 0 0 0 0 0 0999 V2000 13154 0.8016 2.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13155 3.8581 3.9881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13156 2.3299 1.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13157 2.3299 -0.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13158 3.8581 2.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13159 0.8016 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13160 3.8581 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13161 0.8016 -3.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13162 3.8581 -3.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13163 2.3299 -3.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13164 1 3 1 0 0 0 0 13165 2 5 1 0 0 0 0 13166 3 4 1 0 0 0 0 13167 3 5 1 0 0 0 0 13168 4 6 2 0 0 0 0 13169 4 7 1 0 0 0 0 13170 6 8 1 0 0 0 0 13171 7 9 2 0 0 0 0 13172 8 10 2 0 0 0 0 13173 9 10 1 0 0 0 0 13174M END 13175> <Name> 13176NS-0000245 13177 13178> <CDD Number> 13179CDD-42167 13180 13181> <Lipinski score> 131820 13183 13184$$$$ 13185 13186Generated by Molecular Materials Informatics 13187 13188 32 34 0 0 0 0 0 0 0 0999 V2000 13189 6.6672 -0.3751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13190 2.7698 3.3753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13191 0.1001 1.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13192 4.0688 1.1252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13193 7.9664 1.8752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13194 6.6672 5.6255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13195 4.0688 -4.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13196 9.2655 1.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13197 5.3682 1.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13198 4.0688 -3.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13199 4.0688 -0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13200 4.0688 -6.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13201 2.5687 -4.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13202 5.5689 -4.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13203 6.6672 1.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13204 5.3682 -2.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13205 2.7698 -2.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13206 5.3682 3.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13207 5.3682 -1.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13208 2.7698 -1.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13209 10.5645 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13210 10.0156 2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13211 8.5155 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13212 2.7698 1.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13213 4.0688 4.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13214 6.6672 4.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13215 1.4706 1.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13216 4.0688 5.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13217 1.3139 -0.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13218 5.3682 6.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13219 -0.1537 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13220 -0.9038 0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13221 1 15 2 0 0 0 0 13222 2 24 2 0 0 0 0 13223 3 27 1 0 0 0 0 13224 3 32 1 0 0 0 0 13225 9 4 1 6 0 0 0 13226 4 11 1 0 0 0 0 13227 4 24 1 0 0 0 0 13228 5 8 1 0 0 0 0 13229 5 15 1 0 0 0 0 13230 6 26 1 0 0 0 0 13231 6 30 2 0 0 0 0 13232 7 10 1 0 0 0 0 13233 7 12 1 0 0 0 0 13234 7 13 1 0 0 0 0 13235 7 14 1 0 0 0 0 13236 8 21 1 0 0 0 0 13237 8 22 1 0 0 0 0 13238 8 23 1 0 0 0 0 13239 9 15 1 0 0 0 0 13240 9 18 1 0 0 0 0 13241 10 16 2 0 0 0 0 13242 10 17 1 0 0 0 0 13243 11 19 2 0 0 0 0 13244 11 20 1 0 0 0 0 13245 16 19 1 0 0 0 0 13246 17 20 2 0 0 0 0 13247 18 25 1 0 0 0 0 13248 18 26 2 0 0 0 0 13249 24 27 1 0 0 0 0 13250 25 28 2 0 0 0 0 13251 27 29 2 0 0 0 0 13252 28 30 1 0 0 0 0 13253 29 31 1 0 0 0 0 13254 31 32 2 0 0 0 0 13255M END 13256> <Name> 13257NS-0000246 13258 13259> <CDD Number> 13260CDD-2157940 13261 13262> <Lipinski score> 132631 13264 13265$$$$ 13266 13267Generated by Molecular Materials Informatics 13268 13269 26 29 0 0 0 0 0 0 0 0999 V2000 13270 9.7809 6.0104 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13271 -0.7107 -6.0262 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13272 5.7846 -3.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13273 4.4856 1.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13274 4.4856 -1.5261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13275 4.4856 5.9742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13276 3.1865 0.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13277 5.7846 0.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13278 5.7846 -0.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13279 3.1865 -0.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13280 4.4856 2.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13281 4.4856 -3.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13282 5.7846 3.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13283 3.1865 3.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13284 5.7846 5.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13285 3.1865 -3.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13286 7.1257 2.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13287 3.1865 5.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13288 7.1257 6.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13289 8.4847 3.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13290 1.8874 -3.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13291 3.1865 -5.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13292 8.4847 5.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13293 0.5882 -3.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13294 1.8874 -6.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13295 0.5882 -5.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13296 1 23 1 0 0 0 0 13297 2 26 1 0 0 0 0 13298 3 12 2 0 0 0 0 13299 4 7 1 0 0 0 0 13300 4 8 1 0 0 0 0 13301 4 11 1 0 0 0 0 13302 5 9 1 0 0 0 0 13303 5 10 1 0 0 0 0 13304 5 12 1 0 0 0 0 13305 6 15 2 0 0 0 0 13306 6 18 1 0 0 0 0 13307 7 10 1 0 0 0 0 13308 8 9 1 0 0 0 0 13309 11 13 2 0 0 0 0 13310 11 14 1 0 0 0 0 13311 12 16 1 0 0 0 0 13312 13 15 1 0 0 0 0 13313 13 17 1 0 0 0 0 13314 14 18 2 0 0 0 0 13315 15 19 1 0 0 0 0 13316 16 21 2 0 0 0 0 13317 16 22 1 0 0 0 0 13318 17 20 2 0 0 0 0 13319 19 23 2 0 0 0 0 13320 20 23 1 0 0 0 0 13321 21 24 1 0 0 0 0 13322 22 25 2 0 0 0 0 13323 24 26 2 0 0 0 0 13324 25 26 1 0 0 0 0 13325M END 13326> <Name> 13327NS-0000247 13328 13329> <CDD Number> 13330CDD-306563 13331 13332> <Lipinski score> 133331 13334 13335$$$$ 13336 13337Generated by Molecular Materials Informatics 13338 13339 22 24 0 0 0 0 0 0 0 0999 V2000 13340 4.2360 0.0189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13341 3.3523 4.5188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13342 2.0531 2.2686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13343 4.7717 4.9759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13344 6.7059 0.8261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13345 3.3523 3.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13346 2.0531 5.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13347 4.7717 2.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13348 0.7539 4.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13349 0.7539 3.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13350 5.6472 3.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13351 5.2379 1.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13352 2.0531 6.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13353 -0.5454 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13354 7.1717 -0.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13355 6.1700 -1.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13356 8.6397 -0.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13357 6.6360 -3.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13358 9.1057 -2.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13359 8.1038 -3.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13360 8.5699 -4.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13361 9.0361 -6.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13362 1 12 2 0 0 0 0 13363 2 4 1 0 0 0 0 13364 2 6 1 0 0 0 0 13365 2 7 1 0 0 0 0 13366 3 6 1 0 0 0 0 13367 3 10 2 0 0 0 0 13368 4 11 2 0 0 0 0 13369 5 12 1 0 0 0 0 13370 5 15 1 0 0 0 0 13371 6 8 2 0 0 0 0 13372 7 9 2 0 0 0 0 13373 7 13 1 0 0 0 0 13374 8 11 1 0 0 0 0 13375 8 12 1 0 0 0 0 13376 9 10 1 0 0 0 0 13377 10 14 1 0 0 0 0 13378 15 16 2 0 0 0 0 13379 15 17 1 0 0 0 0 13380 16 18 1 0 0 0 0 13381 17 19 2 0 0 0 0 13382 18 20 2 0 0 0 0 13383 19 20 1 0 0 0 0 13384 20 21 1 0 0 0 0 13385 21 22 3 0 0 0 0 13386M END 13387> <Name> 13388NS-0000248 13389 13390> <CDD Number> 13391CDD-2157938 13392 13393> <Lipinski score> 133941 13395 13396$$$$ 13397 13398Generated by Molecular Materials Informatics 13399 13400 21 24 0 0 0 0 0 0 0 0999 V2000 13401 8.2458 -0.0169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13402 3.5345 0.4429 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13403 8.8302 2.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13404 8.2416 -3.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13405 6.3445 1.8844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13406 3.5345 -1.9856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13407 6.8109 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13408 8.2458 -1.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13409 6.8147 -3.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13410 9.1243 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13411 5.9240 -0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13412 6.8109 0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13413 4.4151 -0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13414 2.1067 -0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13415 2.1067 -1.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13416 7.3542 3.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13417 0.7999 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13418 0.7999 -2.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13419 -0.5069 -0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13420 -0.5069 -1.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13421 6.8880 4.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13422 1 8 1 0 0 0 0 13423 1 12 1 0 0 0 0 13424 2 13 1 0 0 0 0 13425 2 14 1 0 0 0 0 13426 3 16 2 0 0 0 0 13427 4 9 1 0 0 0 0 13428 4 10 1 0 0 0 0 13429 5 12 1 0 0 0 0 13430 5 16 1 0 0 0 0 13431 6 13 2 0 0 0 0 13432 6 15 1 0 0 0 0 13433 7 8 2 0 0 0 0 13434 7 9 1 0 0 0 0 13435 7 11 1 0 0 0 0 13436 8 10 1 0 0 0 0 13437 11 12 2 0 0 0 0 13438 11 13 1 0 0 0 0 13439 14 15 1 0 0 0 0 13440 14 17 2 0 0 0 0 13441 15 18 2 0 0 0 0 13442 16 21 1 0 0 0 0 13443 17 19 1 0 0 0 0 13444 18 20 1 0 0 0 0 13445 19 20 2 0 0 0 0 13446M END 13447> <Name> 13448NS-0000249 13449 13450> <CDD Number> 13451CDD-2157941 13452 13453> <Lipinski score> 134541 13455 13456$$$$ 13457 13458Generated by Molecular Materials Informatics 13459 13460 28 31 0 0 0 0 0 0 0 0999 V2000 13461 8.1548 1.5033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13462 7.4048 2.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13463 8.9049 0.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13464 15.8474 3.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13465 -0.9393 -5.2472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13466 6.8558 0.7532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13467 4.2573 -0.7469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13468 13.4718 4.2107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13469 5.5566 1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13470 6.8558 -0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13471 4.2573 0.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13472 5.5566 -1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13473 9.4540 2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13474 2.9583 -1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13475 12.0524 2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13476 10.7532 1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13477 9.4540 3.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13478 12.0524 3.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13479 13.4718 1.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13480 1.6591 -0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13481 2.9583 -2.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13482 10.7532 4.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13483 14.3473 3.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13484 0.3599 -1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13485 1.6591 -3.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13486 0.3599 -2.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13487 -0.9393 -3.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13488 -2.2385 -2.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13489 1 2 2 0 0 0 0 13490 1 3 2 0 0 0 0 13491 1 6 1 0 0 0 0 13492 1 13 1 0 0 0 0 13493 4 23 2 0 0 0 0 13494 5 27 2 0 0 0 0 13495 6 9 1 0 0 0 0 13496 6 10 1 0 0 0 0 13497 7 11 1 0 0 0 0 13498 7 12 1 0 0 0 0 13499 7 14 1 0 0 0 0 13500 8 18 1 0 0 0 0 13501 8 23 1 0 0 0 0 13502 9 11 1 0 0 0 0 13503 10 12 1 0 0 0 0 13504 13 16 2 0 0 0 0 13505 13 17 1 0 0 0 0 13506 14 20 2 0 0 0 0 13507 14 21 1 0 0 0 0 13508 15 16 1 0 0 0 0 13509 15 18 2 0 0 0 0 13510 15 19 1 0 0 0 0 13511 17 22 2 0 0 0 0 13512 18 22 1 0 0 0 0 13513 19 23 1 0 0 0 0 13514 20 24 1 0 0 0 0 13515 21 25 2 0 0 0 0 13516 24 26 2 0 0 0 0 13517 25 26 1 0 0 0 0 13518 26 27 1 0 0 0 0 13519 27 28 1 0 0 0 0 13520M END 13521> <Name> 13522NS-0000250 13523 13524> <CDD Number> 13525CDD-1476879 13526 13527> <Lipinski score> 135281 13529 13530$$$$ 13531 13532Generated by Molecular Materials Informatics 13533 13534 26 29 0 0 0 0 0 0 0 0999 V2000 13535 3.2033 -4.3193 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13536 7.0710 -7.7896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13537 -0.1098 2.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13538 5.2068 -2.0862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13539 2.4884 2.1209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13540 6.0822 -0.8793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13541 -0.1098 5.1210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13542 2.4884 0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13543 1.1893 -0.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13544 1.1893 -1.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13545 3.7875 -0.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13546 2.4884 -2.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13547 3.7875 -1.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13548 5.2068 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13549 5.6730 -3.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13550 1.1893 2.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13551 4.6711 -4.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13552 7.1408 -3.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13553 1.1893 4.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13554 5.1371 -6.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13555 7.6066 -5.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13556 6.6050 -6.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13557 2.4884 5.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13558 2.4884 6.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13559 -0.1098 6.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13560 1.1893 7.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13561 1 17 1 0 0 0 0 13562 2 22 1 0 0 0 0 13563 3 16 2 0 0 0 0 13564 4 6 1 0 0 0 0 13565 4 13 1 0 0 0 0 13566 4 15 1 0 0 0 0 13567 8 5 1 1 0 0 0 13568 5 16 1 0 0 0 0 13569 6 14 2 0 0 0 0 13570 7 19 1 0 0 0 0 13571 7 25 2 0 0 0 0 13572 8 9 1 0 0 0 0 13573 8 11 1 0 0 0 0 13574 9 10 1 0 0 0 0 13575 10 12 1 0 0 0 0 13576 11 13 2 0 0 0 0 13577 11 14 1 0 0 0 0 13578 12 13 1 0 0 0 0 13579 15 17 2 0 0 0 0 13580 15 18 1 0 0 0 0 13581 16 19 1 0 0 0 0 13582 17 20 1 0 0 0 0 13583 18 21 2 0 0 0 0 13584 19 23 2 0 0 0 0 13585 20 22 2 0 0 0 0 13586 21 22 1 0 0 0 0 13587 23 24 1 0 0 0 0 13588 24 26 2 0 0 0 0 13589 25 26 1 0 0 0 0 13590M END 13591> <Name> 13592NS-0000251 13593 13594> <CDD Number> 13595CDD-2157942 13596 13597> <Lipinski score> 135981 13599 13600$$$$ 13601 13602Generated by Molecular Materials Informatics 13603 13604 16 18 0 0 0 0 0 0 0 0999 V2000 13605 5.1879 -5.4871 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13606 3.5202 4.6816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13607 2.9378 -4.1879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13608 4.6252 3.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13609 4.2370 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13610 7.3734 2.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13611 6.9852 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13612 0.6876 2.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13613 2.1877 -0.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13614 -0.0625 1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13615 0.6876 -0.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13616 2.9378 -1.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13617 4.4379 -1.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13618 2.1877 -2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13619 5.1879 -2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13620 4.4379 -4.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13621 1 16 1 0 0 0 0 13622 2 4 1 0 0 0 0 13623 2 5 1 0 0 0 0 13624 3 14 1 0 0 0 0 13625 3 16 2 0 0 0 0 13626 4 6 1 0 0 0 0 13627 4 8 1 0 0 0 0 13628 5 7 1 0 0 0 0 13629 5 9 1 0 0 0 0 13630 6 7 1 0 0 0 0 13631 8 10 1 0 0 0 0 13632 9 11 2 0 0 0 0 13633 9 12 1 0 0 0 0 13634 10 11 1 0 0 0 0 13635 12 13 1 0 0 0 0 13636 12 14 2 0 0 0 0 13637 13 15 2 0 0 0 0 13638 15 16 1 0 0 0 0 13639M END 13640> <Name> 13641NS-0000252 13642 13643> <CDD Number> 13644CDD-2157850 13645 13646> <Lipinski score> 136470 13648 13649$$$$ 13650 13651Generated by Molecular Materials Informatics 13652 13653 31 34 0 0 0 0 0 0 0 0999 V2000 13654 10.0822 -1.7148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13655 3.7745 -0.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13656 8.7832 0.5355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13657 7.4840 -1.7148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13658 6.1135 -1.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13659 7.3270 -3.2067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13660 8.7832 3.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13661 8.7832 5.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13662 7.4840 2.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13663 10.0822 2.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13664 7.4840 1.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13665 10.0822 1.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13666 8.7832 6.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13667 10.2833 5.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13668 7.2829 5.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13669 8.7832 -0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13670 3.6178 -2.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13671 5.1095 -2.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13672 5.8598 -3.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13673 2.1256 -1.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13674 3.4608 -3.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13675 2.0903 -4.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13676 1.2439 -3.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13677 1.5155 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13678 4.6744 -4.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13679 -0.2481 -2.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13680 1.9336 -5.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13681 0.0236 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13682 4.5177 -5.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13683 3.1472 -6.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13684 -0.8583 -1.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13685 1 16 2 0 0 0 0 13686 2 17 1 0 0 0 0 13687 3 11 1 0 0 0 0 13688 3 12 1 0 0 0 0 13689 3 16 1 0 0 0 0 13690 4 5 1 0 0 0 0 13691 4 6 1 0 0 0 0 13692 4 16 1 0 0 0 0 13693 5 18 2 0 0 0 0 13694 6 19 2 0 0 0 0 13695 7 8 1 0 0 0 0 13696 7 9 1 0 0 0 0 13697 7 10 1 0 0 0 0 13698 8 13 1 0 0 0 0 13699 8 14 1 0 0 0 0 13700 8 15 1 0 0 0 0 13701 9 11 1 0 0 0 0 13702 10 12 1 0 0 0 0 13703 17 18 1 0 0 0 0 13704 17 20 1 0 0 0 0 13705 17 21 1 0 0 0 0 13706 18 19 1 0 0 0 0 13707 20 23 2 0 0 0 0 13708 20 24 1 0 0 0 0 13709 21 22 2 0 0 0 0 13710 21 25 1 0 0 0 0 13711 22 27 1 0 0 0 0 13712 23 26 1 0 0 0 0 13713 24 28 2 0 0 0 0 13714 25 29 2 0 0 0 0 13715 26 31 2 0 0 0 0 13716 27 30 2 0 0 0 0 13717 28 31 1 0 0 0 0 13718 29 30 1 0 0 0 0 13719M END 13720> <Name> 13721NS-0000253 13722 13723> <CDD Number> 13724CDD-2157866 13725 13726> <Lipinski score> 137271 13728 13729$$$$ 13730 13731Generated by Molecular Materials Informatics 13732 13733 19 21 0 0 0 0 0 0 0 0999 V2000 13734 4.6859 -1.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13735 0.6391 -0.3213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13736 7.7907 5.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13737 8.4170 7.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13738 6.6353 9.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13739 3.6014 2.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13740 2.3920 4.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13741 12.2222 3.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13742 12.8482 5.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13743 2.9755 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13744 0.0132 -2.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13745 -2.3232 -3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13746 1.7233 -4.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13747 -2.9492 -5.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13748 1.0974 -6.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13749 -1.2390 -7.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13750 -4.0337 -1.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13751 4.0600 -3.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13752 -1.8650 -9.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13753 1 10 2 0 0 0 0 13754 2 10 1 0 0 0 0 13755 2 11 1 0 0 0 0 13756 3 5 1 0 0 0 0 13757 3 6 1 0 0 0 0 13758 3 8 1 0 0 0 0 13759 4 5 1 0 0 0 0 13760 4 7 1 0 0 0 0 13761 4 9 1 0 0 0 0 13762 6 7 1 0 0 0 0 13763 6 10 1 0 0 0 0 13764 8 9 1 0 0 0 0 13765 11 12 2 0 0 0 0 13766 11 13 1 0 0 0 0 13767 12 14 1 0 0 0 0 13768 12 17 1 0 0 0 0 13769 13 15 2 0 0 0 0 13770 13 18 1 0 0 0 0 13771 14 16 2 0 0 0 0 13772 15 16 1 0 0 0 0 13773 16 19 1 0 0 0 0 13774M END 13775> <Name> 13776NS-0000254 13777 13778> <CDD Number> 13779CDD-1459885 13780 13781> <Lipinski score> 137821 13783 13784$$$$ 13785 13786Generated by Molecular Materials Informatics 13787 13788 33 36 0 0 0 0 0 0 0 0999 V2000 13789 8.2407 0.5187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13790 10.4826 1.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13791 3.0184 -6.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13792 5.3175 3.0723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13793 11.4640 6.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13794 8.9227 7.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13795 2.2684 1.7170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13796 7.9869 2.9325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13797 1.8049 0.2905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13798 3.0184 -0.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13799 4.2321 0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13800 3.0184 -2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13801 3.7684 1.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13802 5.6586 -0.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13803 1.7195 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13804 6.7734 0.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13805 8.2989 4.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13806 6.6167 2.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13807 4.3175 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13808 1.3867 2.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13809 1.7195 -4.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13810 9.7254 4.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13811 8.9907 1.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13812 0.4202 -2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13813 3.0184 -5.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13814 4.3175 -4.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13815 1.9967 4.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13816 -0.1051 2.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13817 10.0375 6.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13818 1.1151 5.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13819 -0.9870 3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13820 -0.3768 5.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13821 4.3175 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13822 1 16 1 0 0 0 0 13823 1 23 1 0 0 0 0 13824 2 23 2 0 0 0 0 13825 3 25 1 0 0 0 0 13826 3 33 1 0 0 0 0 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14353 4.8963 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14354 2.2982 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14355 4.8963 -2.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14356 2.2982 -2.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14357 3.5973 -5.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14358 4.8963 -5.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14359 2.2982 -5.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14360 4.8963 -7.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14361 2.2982 -7.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14362 3.5973 -8.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14363 1 10 2 0 0 0 0 14364 2 8 1 0 0 0 0 14365 2 9 1 0 0 0 0 14366 2 10 1 0 0 0 0 14367 3 4 1 0 0 0 0 14368 3 5 1 0 0 0 0 14369 3 10 1 0 0 0 0 14370 4 11 2 0 0 0 0 14371 5 13 2 0 0 0 0 14372 6 7 1 0 0 0 0 14373 6 9 1 0 0 0 0 14374 7 8 1 0 0 0 0 14375 11 12 1 0 0 0 0 14376 11 13 1 0 0 0 0 14377 12 15 2 0 0 0 0 14378 12 16 1 0 0 0 0 14379 14 17 2 0 0 0 0 14380 14 18 1 0 0 0 0 14381 14 19 1 0 0 0 0 14382 15 17 1 0 0 0 0 14383 16 18 2 0 0 0 0 14384 19 20 2 0 0 0 0 14385 19 21 1 0 0 0 0 14386 20 22 1 0 0 0 0 14387 21 23 2 0 0 0 0 14388 22 24 2 0 0 0 0 14389 23 24 1 0 0 0 0 14390M END 14391> <Name> 14392NS-0000263 14393 14394> <CDD Number> 14395CDD-2157865 14396 14397> <Lipinski score> 143981 14399 14400$$$$ 14401 14402Generated by Molecular Materials Informatics 14403 14404 31 34 0 0 0 0 0 0 0 0999 V2000 14405 0.4856 13.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14406 -0.8699 1.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14407 2.3374 7.5470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14408 -0.8699 -7.2672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14409 2.3374 13.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14410 2.3374 14.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14411 2.3374 11.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14412 3.8356 16.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14413 0.8394 16.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14414 3.9411 10.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14415 0.7339 10.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14416 1.4115 17.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14417 3.2632 17.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14418 4.1893 13.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14419 3.9411 8.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14420 0.7339 8.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14421 2.3374 5.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14422 5.1152 11.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14423 5.1152 14.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14424 0.7339 4.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14425 6.9670 11.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14426 6.9670 14.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14427 7.8928 13.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14428 0.7339 2.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14429 -0.8699 0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14430 -2.4736 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14431 0.7339 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14432 -2.4736 -2.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14433 0.7339 -2.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14434 -0.8699 -3.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14435 -0.8699 -5.4155 0.0000 C 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0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14486 8.5350 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14487 8.5350 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14488 9.8341 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14489 12.4323 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14490 4.6378 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14491 5.9370 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14492 2.0398 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14493 3.3389 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14494 4.6378 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14495 7.2361 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14496 2.0398 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14497 3.3389 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14498 0.7407 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14499 7.2361 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14500 5.9370 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14501 -0.5584 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14502 0.7407 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14503 9.8341 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14504 5.9370 5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14505 4.6378 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14506 -1.8575 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14507 -0.5584 -6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14508 11.1332 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14509 -1.8575 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14510 4.6378 6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14511 3.3389 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14512 3.3389 5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14513 11.1332 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14514 12.4323 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14515 13.7314 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14516 13.7314 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14517 1 7 1 0 0 0 0 14518 1 11 1 0 0 0 0 14519 2 11 1 0 0 0 0 14520 2 19 2 0 0 0 0 14521 3 4 2 0 0 0 0 14522 3 15 1 0 0 0 0 14523 4 19 1 0 0 0 0 14524 5 24 1 0 0 0 0 14525 5 31 2 0 0 0 0 14526 6 7 1 0 0 0 0 14527 6 9 2 0 0 0 0 14528 6 10 1 0 0 0 0 14529 8 12 2 0 0 0 0 14530 8 13 1 0 0 0 0 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0 0 14592 0.9262 -6.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14593 9.5252 -1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14594 9.5252 -4.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14595 0.0079 5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14596 -0.5413 -6.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14597 -1.2913 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14598 11.0253 -1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14599 11.0253 -4.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14600 11.7753 -3.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14601 1 14 2 0 0 0 0 14602 2 21 1 0 0 0 0 14603 2 30 1 0 0 0 0 14604 3 24 1 0 0 0 0 14605 3 28 1 0 0 0 0 14606 4 9 1 0 0 0 0 14607 4 10 1 0 0 0 0 14608 4 13 1 0 0 0 0 14609 5 11 1 0 0 0 0 14610 5 12 1 0 0 0 0 14611 5 14 1 0 0 0 0 14612 6 7 1 0 0 0 0 14613 6 13 1 0 0 0 0 14614 6 16 1 0 0 0 0 14615 7 20 2 0 0 0 0 14616 8 16 1 0 0 0 0 14617 8 17 2 0 0 0 0 14618 9 12 1 0 0 0 0 14619 10 11 1 0 0 0 0 14620 13 15 2 0 0 0 0 14621 14 18 1 0 0 0 0 14622 15 17 1 0 0 0 0 14623 16 19 2 0 0 0 0 14624 17 21 1 0 0 0 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0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14663 3.5011 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14664 2.2019 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14665 4.8002 2.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14666 2.2019 -2.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14667 4.8002 -2.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14668 6.0992 1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14669 4.8002 3.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14670 7.3985 2.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14671 6.0992 4.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14672 7.3985 3.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14673 6.0992 -4.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14674 1 17 1 0 0 0 0 14675 2 8 1 0 0 0 0 14676 3 8 2 0 0 0 0 14677 4 10 1 0 0 0 0 14678 4 12 1 0 0 0 0 14679 5 10 2 0 0 0 0 14680 5 14 1 0 0 0 0 14681 6 13 1 0 0 0 0 14682 6 14 2 0 0 0 0 14683 7 14 1 0 0 0 0 14684 7 20 1 0 0 0 0 14685 8 11 1 0 0 0 0 14686 9 13 1 0 0 0 0 14687 10 11 1 0 0 0 0 14688 11 13 2 0 0 0 0 14689 12 15 2 0 0 0 0 14690 12 16 1 0 0 0 0 14691 15 17 1 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 14724 8.8731 1.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14725 6.2749 1.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14726 2.3925 -2.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14727 8.8731 3.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14728 6.2749 3.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14729 7.5741 4.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14730 2.0805 -1.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14731 1.2775 -3.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14732 10.2143 4.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14733 -0.1491 -3.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14734 0.6538 -0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14735 11.5735 1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14736 3.1953 -0.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14737 11.5735 3.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14738 -0.4612 -1.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14739 -1.2639 -4.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14740 1 2 2 0 0 0 0 14741 1 3 2 0 0 0 0 14742 1 5 1 0 0 0 0 14743 1 13 1 0 0 0 0 14744 4 12 2 0 0 0 0 14745 5 8 1 0 0 0 0 14746 5 10 1 0 0 0 0 14747 6 12 1 0 0 0 0 14748 6 16 1 0 0 0 0 14749 7 14 1 0 0 0 0 14750 7 25 2 0 0 0 0 14751 8 9 1 0 0 0 0 14752 8 12 1 1 0 0 0 14753 9 11 1 0 0 0 0 14754 10 11 1 0 0 0 0 14755 13 14 1 0 0 0 0 14756 13 15 2 0 0 0 0 14757 14 17 2 0 0 0 0 14758 15 18 1 0 0 0 0 14759 16 20 2 0 0 0 0 14760 16 21 1 0 0 0 0 14761 17 19 1 0 0 0 0 14762 17 22 1 0 0 0 0 14763 18 19 2 0 0 0 0 14764 20 24 1 0 0 0 0 14765 20 26 1 0 0 0 0 14766 21 23 2 0 0 0 0 14767 22 27 2 0 0 0 0 14768 23 28 1 0 0 0 0 14769 23 29 1 0 0 0 0 14770 24 28 2 0 0 0 0 14771 25 27 1 0 0 0 0 14772M END 14773> <Name> 14774NS-0000268 14775 14776> <CDD Number> 14777CDD-2157949 14778 14779> <Lipinski score> 147801 14781 14782$$$$ 14783 14784Generated by Molecular Materials Informatics 14785 14786 21 22 0 0 0 0 0 0 0 0999 V2000 14787 4.4845 1.7537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14788 0.3392 5.3944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14789 2.5208 0.3269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14790 4.9482 0.3269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14791 2.4413 6.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14792 3.7345 -6.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14793 3.7345 -5.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14794 3.7345 -8.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14795 2.2344 -6.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14796 5.2346 -6.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14797 5.0336 -4.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14798 2.4353 -4.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14799 3.7345 -2.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14800 5.0336 -2.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14801 2.4353 -2.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14802 3.7345 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14803 2.1027 2.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14804 2.9844 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14805 2.7128 4.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14806 1.8311 5.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14807 1.5594 8.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14808 1 4 1 0 0 0 0 14809 1 18 1 0 0 0 0 14810 2 20 2 0 0 0 0 14811 3 16 1 0 0 0 0 14812 3 18 2 0 0 0 0 14813 4 16 2 0 0 0 0 14814 5 20 1 0 0 0 0 14815 5 21 1 0 0 0 0 14816 6 7 1 0 0 0 0 14817 6 8 1 0 0 0 0 14818 6 9 1 0 0 0 0 14819 6 10 1 0 0 0 0 14820 7 11 2 0 0 0 0 14821 7 12 1 0 0 0 0 14822 11 14 1 0 0 0 0 14823 12 15 2 0 0 0 0 14824 13 14 2 0 0 0 0 14825 13 15 1 0 0 0 0 14826 13 16 1 0 0 0 0 14827 17 18 1 0 0 0 0 14828 17 19 1 0 0 0 0 14829 19 20 1 0 0 0 0 14830M END 14831> <Name> 14832NS-0000269 14833 14834> <CDD Number> 14835CDD-310652 14836 14837> <Lipinski score> 148381 14839 14840$$$$ 14841 14842Generated by Molecular Materials Informatics 14843 14844 24 26 0 0 0 0 0 0 0 0999 V2000 14845 3.9194 4.3434 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14846 6.9033 4.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14847 -0.4179 1.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14848 0.7957 -5.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14849 7.1750 6.6140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14850 2.0093 1.8599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14851 8.6669 6.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14852 9.8804 5.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14853 10.0372 7.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14854 6.2932 5.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14855 4.8013 5.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14856 2.4275 4.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14857 1.5458 3.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14858 0.0456 3.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14859 0.7957 0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14860 0.7957 -0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14861 -0.8363 4.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14862 -0.5035 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14863 2.0949 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14864 0.7957 -3.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14865 -0.5035 -2.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14866 2.0949 -2.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14867 -0.5035 -5.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14868 -0.5035 -7.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14869 1 11 1 0 0 0 0 14870 1 12 1 0 0 0 0 14871 2 10 2 0 0 0 0 14872 3 14 1 0 0 0 0 14873 3 15 1 0 0 0 0 14874 4 20 1 0 0 0 0 14875 4 23 1 0 0 0 0 14876 5 7 1 0 0 0 0 14877 5 10 1 0 0 0 0 14878 6 13 1 0 0 0 0 14879 6 15 2 0 0 0 0 14880 7 8 1 0 0 0 0 14881 7 9 1 0 0 0 0 14882 8 9 1 0 0 0 0 14883 10 11 1 0 0 0 0 14884 12 13 1 0 0 0 0 14885 13 14 2 0 0 0 0 14886 14 17 1 0 0 0 0 14887 15 16 1 0 0 0 0 14888 16 18 2 0 0 0 0 14889 16 19 1 0 0 0 0 14890 18 21 1 0 0 0 0 14891 19 22 2 0 0 0 0 14892 20 21 2 0 0 0 0 14893 20 22 1 0 0 0 0 14894 23 24 1 0 0 0 0 14895M END 14896> <Name> 14897NS-0000270 14898 14899> <CDD Number> 14900CDD-1430383 14901 14902> <Lipinski score> 149031 14904 14905$$$$ 14906 14907Generated by Molecular Materials Informatics 14908 14909 50 53 0 0 0 0 0 0 0 0999 V2000 14910 12.7494 4.2338 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14911 17.9459 1.2334 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14912 8.8518 6.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14913 2.3560 4.2338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14914 4.9542 4.2338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14915 13.4994 5.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14916 11.9993 2.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14917 -0.2605 -1.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14918 6.2534 1.9834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14919 11.4502 4.9839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14920 7.5528 -1.7668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14921 2.3378 -1.8707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14922 1.0474 -4.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14923 7.5528 4.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14924 8.8518 4.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14925 7.5528 2.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14926 10.1510 4.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14927 6.2534 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14928 6.2534 4.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14929 7.5528 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14930 7.5528 7.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14931 4.9542 2.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14932 4.9542 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14933 6.2534 6.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 14953 1.0416 -2.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14954 -0.2489 -4.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14955 -0.2431 -6.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14956 -1.5510 -4.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14957 -1.5394 -7.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14958 -2.8473 -4.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14959 -2.8415 -6.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14960 1 6 2 0 0 0 0 14961 1 7 2 0 0 0 0 14962 1 10 1 0 0 0 0 14963 1 31 1 0 0 0 0 14964 2 43 1 0 0 0 0 14965 3 15 1 0 0 0 0 14966 3 21 1 0 0 0 0 14967 4 29 1 0 0 0 0 14968 4 30 1 0 0 0 0 14969 5 22 2 0 0 0 0 14970 8 44 2 0 0 0 0 14971 9 16 1 0 0 0 0 14972 9 18 1 0 0 0 0 14973 9 22 1 0 0 0 0 14974 10 17 1 0 0 0 0 14975 10 28 1 0 0 0 0 14976 11 20 1 0 0 0 0 14977 11 32 1 0 0 0 0 14978 11 33 1 0 0 0 0 14979 12 37 1 0 0 0 0 14980 12 44 1 0 0 0 0 14981 13 44 1 0 0 0 0 14982 13 45 1 0 0 0 0 14983 14 15 1 0 0 0 0 14984 14 16 1 0 0 0 0 14985 14 19 1 1 0 0 0 14986 15 17 1 1 0 0 0 14987 18 20 1 0 0 0 0 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0 0 0 15032 2.3145 1.3016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15033 4.9127 1.3016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15034 4.9127 2.8016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15035 4.9982 5.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15036 2.3145 -3.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15037 3.6136 -0.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15038 3.6136 -3.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15039 1.0156 -3.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15040 3.6136 0.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15041 3.6136 -5.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15042 1.0156 -5.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15043 2.3145 -6.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15044 6.2116 5.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15045 6.2116 3.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15046 7.4252 5.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15047 6.9616 7.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15048 5.4616 7.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15049 1 11 1 0 0 0 0 15050 2 12 1 0 0 0 0 15051 3 16 1 0 0 0 0 15052 4 9 1 0 0 0 0 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2.1580 2.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15094 7.4173 1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15095 4.8189 2.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15096 6.1181 0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15097 7.4173 2.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15098 1.1563 3.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15099 3.3652 4.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15100 4.8189 -1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15101 8.7583 3.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15102 8.7583 0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15103 1.6922 1.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15104 -0.3116 3.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15105 4.8189 -3.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15106 10.1175 2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15107 10.1175 1.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15108 0.2240 1.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15109 -0.7777 2.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15110 3.5199 -4.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15111 6.1181 -4.1134 0.0000 C 0 0 0 0 0 0 0 0 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-0.4192 2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15181 0.8798 4.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15182 3.4780 -2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15183 3.5440 4.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15184 0.8558 6.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15185 3.4780 -4.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15186 3.5560 6.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15187 2.2029 7.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15188 4.7772 -4.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15189 2.1789 -4.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15190 4.7772 -6.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15191 2.1789 -6.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15192 3.4780 -7.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15193 1 16 1 0 0 0 0 15194 1 17 1 0 0 0 0 15195 2 13 1 0 0 0 0 15196 2 14 1 0 0 0 0 15197 2 15 1 0 0 0 0 15198 3 11 1 0 0 0 0 15199 3 13 2 0 0 0 0 15200 4 12 2 0 0 0 0 15201 4 13 1 0 0 0 0 15202 5 12 1 0 0 0 0 15203 5 18 1 0 0 0 0 15204 6 7 1 0 0 0 0 15205 6 8 1 0 0 0 0 15206 7 10 1 0 0 0 0 15207 8 9 1 0 0 0 0 15208 9 11 1 0 0 0 0 15209 10 11 2 0 0 0 0 15210 10 12 1 0 0 0 0 15211 14 16 1 0 0 0 0 15212 15 17 1 0 0 0 0 15213 15 19 2 0 0 0 0 15214 17 20 2 0 0 0 0 15215 18 21 1 0 0 0 0 15216 19 22 1 0 0 0 0 15217 20 23 1 0 0 0 0 15218 21 24 2 0 0 0 0 15219 21 25 1 0 0 0 0 15220 22 23 2 0 0 0 0 15221 24 26 1 0 0 0 0 15222 25 27 2 0 0 0 0 15223 26 28 2 0 0 0 0 15224 27 28 1 0 0 0 0 15225M END 15226> <Name> 15227NS-0000274 15228 15229> <CDD Number> 15230CDD-2157860 15231 15232> <Lipinski score> 152331 15234 15235$$$$ 15236 15237Generated by Molecular Materials Informatics 15238 15239 22 24 0 0 0 0 0 0 0 0999 V2000 15240 6.2317 -0.9648 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15241 3.6333 -2.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15242 8.8299 3.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15243 2.3341 -0.2148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15244 8.8299 -0.9648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15245 7.5309 1.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15246 1.0349 -0.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15247 -0.2643 -0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15248 1.0349 -2.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15249 -1.5634 -0.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15250 -0.2643 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15251 -1.5634 -2.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15252 3.6333 -0.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15253 4.9323 -0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15254 7.5309 -0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15255 10.1291 -0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15256 10.1291 1.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15257 8.8299 2.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15258 11.4702 -1.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15259 11.4702 2.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15260 12.8293 -0.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15261 12.8293 1.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15262 1 14 1 0 0 0 0 15263 1 15 1 0 0 0 0 15264 2 13 2 0 0 0 0 15265 3 18 2 0 0 0 0 15266 4 7 1 0 0 0 0 15267 4 13 1 0 0 0 0 15268 5 15 1 0 0 0 0 15269 5 16 1 0 0 0 0 15270 6 15 2 0 0 0 0 15271 6 18 1 0 0 0 0 15272 7 8 1 0 0 0 0 15273 7 9 1 0 0 0 0 15274 8 10 1 0 0 0 0 15275 9 11 1 0 0 0 0 15276 10 12 1 0 0 0 0 15277 11 12 1 0 0 0 0 15278 13 14 1 0 0 0 0 15279 16 17 1 0 0 0 0 15280 16 19 2 0 0 0 0 15281 17 18 1 0 0 0 0 15282 17 20 2 0 0 0 0 15283 19 21 1 0 0 0 0 15284 20 22 1 0 0 0 0 15285 21 22 2 0 0 0 0 15286M END 15287> <Name> 15288NS-0000275 15289 15290> <CDD Number> 15291CDD-2157951 15292 15293> <Lipinski score> 152940 15295 15296$$$$ 15297 15298Generated by Molecular Materials Informatics 15299 15300 18 19 0 0 0 0 0 0 0 0999 V2000 15301 3.2647 5.3259 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15302 1.8800 2.9440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15303 5.6918 5.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15304 4.4782 2.9440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15305 1.8800 -4.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15306 1.8800 -6.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15307 3.7282 6.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15308 5.2282 6.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15309 1.8800 -1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15310 3.1791 -3.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15311 0.5809 -3.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15312 3.1791 -2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15313 0.5809 -2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15314 4.4782 4.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15315 0.5809 -6.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15316 1.8800 -0.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15317 3.1791 0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15318 3.1791 2.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15319 1 7 1 0 0 0 0 15320 1 14 1 0 0 0 0 15321 2 18 2 0 0 0 0 15322 3 8 1 0 0 0 0 15323 3 14 2 0 0 0 0 15324 4 14 1 0 0 0 0 15325 4 18 1 0 0 0 0 15326 5 6 1 0 0 0 0 15327 5 10 2 0 0 0 0 15328 5 11 1 0 0 0 0 15329 6 15 1 0 0 0 0 15330 7 8 1 0 0 0 0 15331 9 12 2 0 0 0 0 15332 9 13 1 0 0 0 0 15333 9 16 1 0 0 0 0 15334 10 12 1 0 0 0 0 15335 11 13 2 0 0 0 0 15336 16 17 2 0 0 0 0 15337 17 18 1 0 0 0 0 15338M END 15339> <Name> 15340NS-0000276 15341 15342> <CDD Number> 15343CDD-2157952 15344 15345> <Lipinski score> 153461 15347 15348$$$$ 15349 15350Generated by Molecular Materials Informatics 15351 15352 41 45 0 0 0 0 0 0 0 0999 V2000 15353 5.9243 -4.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15354 19.1166 -1.0808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15355 16.6469 -0.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15356 -3.1698 -0.5422 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15357 -1.8706 1.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15358 11.2413 -0.0853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15359 4.6253 -2.0425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15360 -1.8706 0.2078 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 15361 9.8219 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15362 9.8219 -2.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15363 12.1168 -1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15364 11.2413 -2.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15365 11.7075 1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15366 8.5227 -2.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15367 8.5227 0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15368 7.2235 -2.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15369 13.1754 1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15370 13.6169 -1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15371 11.7075 -3.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15372 7.2235 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15373 5.9243 -2.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15374 14.1771 0.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15375 13.6412 3.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15376 3.3261 -2.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15377 16.1111 2.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15378 15.6450 0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15379 15.1092 3.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15380 2.0268 -2.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15381 3.3261 -4.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15382 17.5790 2.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15383 0.7277 -2.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15384 2.0268 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15385 18.5807 1.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15386 18.0448 4.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15387 -0.5714 -2.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15388 0.7277 0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15389 -0.5714 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15390 20.0486 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15391 19.5130 4.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15392 20.5148 3.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15393 18.1149 0.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15394 1 21 2 0 0 0 0 15395 2 41 1 0 0 0 0 15396 3 41 2 0 0 0 0 15397 4 8 1 0 0 0 0 15398 5 8 2 0 0 0 0 15399 6 9 1 0 0 0 0 15400 6 11 1 0 0 0 0 15401 6 13 1 0 0 0 0 15402 7 21 1 0 0 0 0 15403 24 7 1 1 0 0 0 15404 8 37 1 0 0 0 0 15405 9 10 2 0 0 0 0 15406 9 15 1 0 0 0 0 15407 10 12 1 0 0 0 0 15408 10 14 1 0 0 0 0 15409 11 12 2 0 0 0 0 15410 11 18 1 0 0 0 0 15411 12 19 1 0 0 0 0 15412 13 17 1 0 0 0 0 15413 14 16 2 0 0 0 0 15414 15 20 2 0 0 0 0 15415 16 20 1 0 0 0 0 15416 16 21 1 0 0 0 0 15417 17 22 2 0 0 0 0 15418 17 23 1 0 0 0 0 15419 22 26 1 0 0 0 0 15420 23 27 2 0 0 0 0 15421 24 28 1 0 0 0 0 15422 24 29 1 0 0 0 0 15423 25 26 2 0 0 0 0 15424 25 27 1 0 0 0 0 15425 25 30 1 0 0 0 0 15426 28 31 2 0 0 0 0 15427 28 32 1 0 0 0 0 15428 30 33 1 0 0 0 0 15429 30 34 2 0 0 0 0 15430 31 35 1 0 0 0 0 15431 32 36 2 0 0 0 0 15432 33 38 2 0 0 0 0 15433 33 41 1 0 0 0 0 15434 34 39 1 0 0 0 0 15435 35 37 2 0 0 0 0 15436 36 37 1 0 0 0 0 15437 38 40 1 0 0 0 0 15438 39 40 2 0 0 0 0 15439M CHG 2 4 -1 8 1 15440M END 15441> <Name> 15442NS-0000277 15443 15444> <CDD Number> 15445CDD-2157953 15446 15447> <Lipinski score> 154481 15449 15450$$$$ 15451 15452Generated by Molecular Materials Informatics 15453 15454 23 25 0 0 0 0 0 0 0 0999 V2000 15455 -0.6171 -7.5823 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15456 4.7201 6.7004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15457 4.4939 0.0498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15458 1.9810 -3.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15459 6.4040 2.5332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15460 4.3019 4.0603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15461 6.6836 5.2738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15462 3.2804 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15463 3.2804 -2.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15464 4.0304 1.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15465 2.0667 0.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15466 2.5302 1.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15467 4.9121 2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15468 1.9810 -4.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15469 5.1835 5.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15470 0.6821 -5.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15471 3.2804 -5.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15472 7.1471 6.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15473 0.6821 -6.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15474 3.2804 -6.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15475 5.9336 7.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15476 1.9810 -7.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15477 8.5739 7.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15478 1 19 1 0 0 0 0 15479 2 15 1 0 0 0 0 15480 2 21 1 0 0 0 0 15481 3 8 1 0 0 0 0 15482 3 10 1 0 0 0 0 15483 4 9 1 0 0 0 0 15484 4 14 1 0 0 0 0 15485 5 13 2 0 0 0 0 15486 6 13 1 0 0 0 0 15487 6 15 1 0 0 0 0 15488 7 15 2 0 0 0 0 15489 7 18 1 0 0 0 0 15490 8 9 1 0 0 0 0 15491 8 11 2 0 0 0 0 15492 10 12 2 0 0 0 0 15493 10 13 1 0 0 0 0 15494 11 12 1 0 0 0 0 15495 14 16 2 0 0 0 0 15496 14 17 1 0 0 0 0 15497 16 19 1 0 0 0 0 15498 17 20 2 0 0 0 0 15499 18 21 2 0 0 0 0 15500 18 23 1 0 0 0 0 15501 19 22 2 0 0 0 0 15502 20 22 1 0 0 0 0 15503M END 15504> <Name> 15505NS-0000278 15506 15507> <CDD Number> 15508CDD-2157954 15509 15510> <Lipinski score> 155111 15512 15513$$$$ 15514 15515Generated by Molecular Materials Informatics 15516 15517 36 41 0 0 0 0 0 0 0 0999 V2000 15518 -1.2184 4.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15519 3.9784 1.1536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15520 7.9964 -0.8037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15521 5.2778 -1.0967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15522 5.2778 3.4040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15523 2.6793 1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15524 2.6793 3.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15525 1.3801 1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15526 0.0809 1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15527 1.3801 4.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15528 0.0809 3.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15529 5.2778 1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15530 6.5768 1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15531 3.9784 -0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15532 6.5768 -0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15533 7.9964 1.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15534 8.8719 0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15535 8.4624 -2.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15536 8.4624 3.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15537 10.3721 0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15538 7.4605 -3.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15539 7.4605 4.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15540 9.9304 3.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15541 11.1222 1.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15542 11.1222 -0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15543 7.9266 -4.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15544 5.9926 -3.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15545 7.9266 5.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15546 10.3963 4.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15547 12.6223 1.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15548 12.6223 -0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15549 9.3945 5.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15550 13.3724 0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15551 6.9248 -5.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15552 4.9908 -4.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15553 5.4567 -5.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15554 1 11 1 0 0 0 0 15555 2 6 1 0 0 0 0 15556 2 12 1 0 0 0 0 15557 2 14 1 0 0 0 0 15558 3 15 1 0 0 0 0 15559 3 17 1 0 0 0 0 15560 3 18 1 0 0 0 0 15561 4 14 2 0 0 0 0 15562 4 15 1 0 0 0 0 15563 5 12 2 0 0 0 0 15564 6 7 1 0 0 0 0 15565 6 8 1 0 0 0 0 15566 7 10 1 0 0 0 0 15567 8 9 1 0 0 0 0 15568 9 11 1 0 0 0 0 15569 10 11 1 0 0 0 0 15570 12 13 1 0 0 0 0 15571 13 15 2 0 0 0 0 15572 13 16 1 0 0 0 0 15573 16 17 2 0 0 0 0 15574 16 19 1 0 0 0 0 15575 17 20 1 0 0 0 0 15576 18 21 1 0 0 0 0 15577 19 22 2 0 0 0 0 15578 19 23 1 0 0 0 0 15579 20 24 2 0 0 0 0 15580 20 25 1 0 0 0 0 15581 21 26 2 0 0 0 0 15582 21 27 1 0 0 0 0 15583 22 28 1 0 0 0 0 15584 23 29 2 0 0 0 0 15585 24 30 1 0 0 0 0 15586 25 31 2 0 0 0 0 15587 26 34 1 0 0 0 0 15588 27 35 2 0 0 0 0 15589 28 32 2 0 0 0 0 15590 29 32 1 0 0 0 0 15591 30 33 2 0 0 0 0 15592 31 33 1 0 0 0 0 15593 34 36 2 0 0 0 0 15594 35 36 1 0 0 0 0 15595M END 15596> <Name> 15597NS-0000279 15598 15599> <CDD Number> 15600CDD-2157939 15601 15602> <Lipinski score> 156031 15604 15605$$$$ 15606 15607Generated by Molecular Materials Informatics 15608 15609 26 28 0 0 0 0 0 0 0 0999 V2000 15610 2.3100 0.9593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15611 4.9082 5.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15612 -0.2884 -0.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15613 -0.2884 -3.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15614 8.9076 3.2408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15615 7.5484 0.9073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15616 4.9082 0.9593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15617 3.6090 3.2095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15618 7.5484 4.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15619 6.2074 3.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15620 6.2074 1.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15621 8.9076 1.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15622 10.2037 3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15623 4.9082 -0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15624 11.5059 3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15625 4.9082 3.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15626 3.6090 1.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15627 3.6090 -1.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15628 12.8020 4.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15629 2.3100 -0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15630 3.6090 -2.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15631 1.0106 -1.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15632 2.3100 -3.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15633 1.0106 -2.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15634 -1.5876 -1.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15635 -0.2884 -5.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15636 1 17 2 0 0 0 0 15637 2 16 2 0 0 0 0 15638 3 22 1 0 0 0 0 15639 3 25 1 0 0 0 0 15640 4 24 1 0 0 0 0 15641 4 26 1 0 0 0 0 15642 5 9 1 0 0 0 0 15643 5 12 1 0 0 0 0 15644 5 13 1 0 0 0 0 15645 6 11 1 0 0 0 0 15646 6 12 1 0 0 0 0 15647 7 11 1 0 0 0 0 15648 7 14 1 0 0 0 0 15649 7 17 1 0 0 0 0 15650 8 16 1 0 0 0 0 15651 8 17 1 0 0 0 0 15652 9 10 1 0 0 0 0 15653 10 11 2 0 0 0 0 15654 10 16 1 0 0 0 0 15655 13 15 1 0 0 0 0 15656 14 18 1 0 0 0 0 15657 15 19 1 0 0 0 0 15658 18 20 2 0 0 0 0 15659 18 21 1 0 0 0 0 15660 20 22 1 0 0 0 0 15661 21 23 2 0 0 0 0 15662 22 24 2 0 0 0 0 15663 23 24 1 0 0 0 0 15664M END 15665> <Name> 15666NS-0000280 15667 15668> <CDD Number> 15669CDD-2157937 15670 15671> <Lipinski score> 156721 15673 15674$$$$ 15675 15676Generated by Molecular Materials Informatics 15677 15678 28 30 0 0 0 0 0 0 0 0999 V2000 15679 4.0797 2.0499 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15680 1.9271 -4.6542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 15681 4.5254 -9.1544 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 15682 7.7890 3.1939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15683 1.3248 8.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15684 4.5254 -3.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15685 5.2934 4.1520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15686 2.6239 4.2918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15687 5.7390 -2.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15688 5.2755 -0.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15689 3.3119 -2.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15690 3.7753 -0.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15691 4.5254 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15692 6.1572 0.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15693 7.1658 -2.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15694 1.8851 -2.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15695 5.5472 1.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15696 3.2264 -5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15697 5.8245 -5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15698 6.2972 3.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15699 3.9230 3.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15700 3.2264 -6.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15701 5.8245 -6.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15702 5.6052 5.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15703 4.5254 -7.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15704 2.6239 5.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15705 1.3248 6.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15706 0.0257 8.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15707 1 17 1 0 0 0 0 15708 1 21 1 0 0 0 0 15709 2 18 1 0 0 0 0 15710 3 25 1 0 0 0 0 15711 4 20 2 0 0 0 0 15712 5 27 1 0 0 0 0 15713 5 28 1 0 0 0 0 15714 6 9 1 0 0 0 0 15715 6 11 1 0 0 0 0 15716 6 13 1 0 0 0 0 15717 7 20 1 0 0 0 0 15718 7 21 1 0 0 0 0 15719 7 24 1 0 0 0 0 15720 8 21 2 0 0 0 0 15721 8 26 1 0 0 0 0 15722 9 10 2 0 0 0 0 15723 9 15 1 0 0 0 0 15724 10 12 1 0 0 0 0 15725 10 14 1 0 0 0 0 15726 11 12 2 0 0 0 0 15727 11 16 1 0 0 0 0 15728 13 18 2 0 0 0 0 15729 13 19 1 0 0 0 0 15730 14 17 2 0 0 0 0 15731 17 20 1 0 0 0 0 15732 18 22 1 0 0 0 0 15733 19 23 2 0 0 0 0 15734 22 25 2 0 0 0 0 15735 23 25 1 0 0 0 0 15736 26 27 1 0 0 0 0 15737M END 15738> <Name> 15739NS-0000281 15740 15741> <CDD Number> 15742CDD-2157955 15743 15744> <Lipinski score> 157450 15746 15747$$$$ 15748 15749Generated by Molecular Materials Informatics 15750 15751 23 26 0 0 0 0 0 0 0 0999 V2000 15752 -1.4019 5.0567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15753 -2.2873 -2.2938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15754 1.9023 -2.2938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15755 -2.1492 2.7563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15756 1.9023 -4.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15757 3.9971 -1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15758 -0.1925 -5.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15759 3.9971 -5.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15760 6.0919 -2.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15761 3.9971 1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15762 2.4388 7.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15763 -0.1925 -8.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15764 3.9971 -8.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15765 8.1865 -1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15766 6.0919 2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15767 4.6486 7.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15768 2.6916 9.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15769 1.9023 -9.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15770 8.1865 1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15771 -0.1925 -1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15772 1.0169 5.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15773 -0.1925 1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15774 1.7642 2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15775 1 4 1 0 0 0 0 15776 1 21 1 0 0 0 0 15777 2 20 2 0 0 0 0 15778 3 5 1 0 0 0 0 15779 3 6 1 0 0 0 0 15780 3 20 1 0 0 0 0 15781 4 22 2 0 0 0 0 15782 5 7 1 0 0 0 0 15783 5 8 1 0 0 0 0 15784 6 9 1 0 0 0 0 15785 6 10 1 0 0 0 0 15786 7 12 1 0 0 0 0 15787 8 13 1 0 0 0 0 15788 9 14 1 0 0 0 0 15789 10 15 1 0 0 0 0 15790 11 16 1 0 0 0 0 15791 11 17 1 0 0 0 0 15792 11 21 1 0 0 0 0 15793 12 18 1 0 0 0 0 15794 13 18 1 0 0 0 0 15795 14 19 1 0 0 0 0 15796 15 19 1 0 0 0 0 15797 16 17 1 0 0 0 0 15798 20 22 1 0 0 0 0 15799 21 23 2 0 0 0 0 15800 22 23 1 0 0 0 0 15801M END 15802> <Name> 15803NS-0000282 15804 15805> <CDD Number> 15806CDD-2157956 15807 15808> <Lipinski score> 158091 15810 15811$$$$ 15812 15813Generated by Molecular Materials Informatics 15814 15815 30 34 0 0 0 0 0 0 0 0999 V2000 15816 3.7345 2.1347 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15817 6.3325 0.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15818 6.3325 -2.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15819 6.3325 6.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15820 3.7345 -2.3653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15821 2.4354 -1.6153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15822 3.7345 -3.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15823 4.9480 -4.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15824 2.5209 -4.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15825 4.4845 -6.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15826 2.9845 -6.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15827 6.4711 -4.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15828 0.9978 -4.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15829 1.9571 -7.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15830 5.5118 -7.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15831 5.0336 -1.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15832 7.5254 -5.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15833 -0.0566 -5.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15834 0.4263 -7.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15835 7.0427 -7.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15836 5.0336 -0.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15837 2.4354 -0.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15838 3.7345 0.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15839 6.3325 2.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15840 5.0336 2.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15841 7.6316 2.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15842 5.0336 4.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15843 7.6316 4.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15844 6.3325 5.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15845 7.6316 7.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15846 1 23 1 0 0 0 0 15847 2 21 1 0 0 0 0 15848 2 24 1 0 0 0 0 15849 3 16 2 0 0 0 0 15850 4 29 1 0 0 0 0 15851 4 30 1 0 0 0 0 15852 5 6 1 0 0 0 0 15853 5 7 1 0 0 0 0 15854 5 16 1 0 0 0 0 15855 6 22 2 0 0 0 0 15856 7 8 1 0 0 0 0 15857 7 9 1 0 0 0 0 15858 8 10 1 0 0 0 0 15859 8 12 2 0 0 0 0 15860 9 11 1 0 0 0 0 15861 9 13 2 0 0 0 0 15862 10 11 1 0 0 0 0 15863 10 15 2 0 0 0 0 15864 11 14 2 0 0 0 0 15865 12 17 1 0 0 0 0 15866 13 18 1 0 0 0 0 15867 14 19 1 0 0 0 0 15868 15 20 1 0 0 0 0 15869 16 21 1 0 0 0 0 15870 17 20 2 0 0 0 0 15871 18 19 2 0 0 0 0 15872 21 23 2 0 0 0 0 15873 22 23 1 0 0 0 0 15874 24 25 2 0 0 0 0 15875 24 26 1 0 0 0 0 15876 25 27 1 0 0 0 0 15877 26 28 2 0 0 0 0 15878 27 29 2 0 0 0 0 15879 28 29 1 0 0 0 0 15880M END 15881> <Name> 15882NS-0000283 15883 15884> <CDD Number> 15885CDD-2157957 15886 15887> <Lipinski score> 158881 15889 15890$$$$ 15891 15892Generated by Molecular Materials Informatics 15893 15894 27 29 0 0 0 0 0 0 0 0999 V2000 15895 -0.8460 -4.4426 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15896 -0.8460 -7.4426 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15897 5.6492 3.8075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15898 7.1492 3.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15899 4.1491 3.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15900 3.0511 -2.1926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15901 8.5723 7.8612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15902 5.6492 -2.1926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15903 5.6492 5.3075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15904 7.1052 7.5493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15905 5.6492 2.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15906 5.6492 -0.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15907 4.3502 -4.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15908 4.3502 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15909 6.9484 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15910 4.3502 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15911 6.9484 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15912 3.0511 -5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15913 4.3502 -2.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15914 1.7520 -4.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15915 3.0511 -6.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15916 6.9484 6.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15917 0.4529 -5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15918 1.7520 -7.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15919 0.4529 -6.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15920 8.3186 5.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15921 9.3223 6.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15922 1 23 1 0 0 0 0 15923 2 25 1 0 0 0 0 15924 3 4 2 0 0 0 0 15925 3 5 2 0 0 0 0 15926 3 9 1 0 0 0 0 15927 3 11 1 0 0 0 0 15928 6 19 2 0 0 0 0 15929 7 10 1 0 0 0 0 15930 7 27 1 0 0 0 0 15931 8 12 1 0 0 0 0 15932 8 19 1 0 0 0 0 15933 9 22 1 0 0 0 0 15934 10 22 2 0 0 0 0 15935 11 14 2 0 0 0 0 15936 11 15 1 0 0 0 0 15937 12 16 2 0 0 0 0 15938 12 17 1 0 0 0 0 15939 13 18 1 0 0 0 0 15940 13 19 1 0 0 0 0 15941 14 16 1 0 0 0 0 15942 15 17 2 0 0 0 0 15943 18 20 2 0 0 0 0 15944 18 21 1 0 0 0 0 15945 20 23 1 0 0 0 0 15946 21 24 2 0 0 0 0 15947 22 26 1 0 0 0 0 15948 23 25 2 0 0 0 0 15949 24 25 1 0 0 0 0 15950 26 27 2 0 0 0 0 15951M END 15952> <Name> 15953NS-0000284 15954 15955> <CDD Number> 15956CDD-2157958 15957 15958> <Lipinski score> 159591 15960 15961$$$$ 15962 15963Generated by Molecular Materials Informatics 15964 15965 23 25 0 0 0 0 0 0 0 0999 V2000 15966 5.6845 6.4198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15967 0.4879 4.9197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15968 3.0861 6.4198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15969 -1.1364 6.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15970 -1.8864 5.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15971 -0.8827 4.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15972 0.3310 6.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15973 1.7871 4.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15974 3.0861 4.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15975 1.7871 2.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15976 4.3853 8.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15977 4.3853 7.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15978 4.3853 4.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15979 3.0861 9.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15980 3.0861 1.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15981 5.6845 9.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15982 4.3853 2.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15983 3.0861 10.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15984 6.9837 8.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15985 5.6845 10.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15986 8.2829 9.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15987 6.9837 11.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15988 8.2829 10.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15989 1 12 2 0 0 0 0 15990 2 6 1 0 0 0 0 15991 2 7 1 0 0 0 0 15992 2 8 1 0 0 0 0 15993 3 9 1 0 0 0 0 15994 3 12 1 0 0 0 0 15995 4 5 1 0 0 0 0 15996 4 7 1 0 0 0 0 15997 5 6 1 0 0 0 0 15998 8 9 1 0 0 0 0 15999 8 10 2 0 0 0 0 16000 9 13 2 0 0 0 0 16001 10 15 1 0 0 0 0 16002 11 12 1 1 0 0 0 16003 11 14 1 0 0 0 0 16004 11 16 1 0 0 0 0 16005 13 17 1 0 0 0 0 16006 14 18 1 0 0 0 0 16007 15 17 2 0 0 0 0 16008 16 19 2 0 0 0 0 16009 16 20 1 0 0 0 0 16010 19 21 1 0 0 0 0 16011 20 22 2 0 0 0 0 16012 21 23 2 0 0 0 0 16013 22 23 1 0 0 0 0 16014M END 16015> <Name> 16016NS-0000285 16017 16018> <CDD Number> 16019CDD-2157959 16020 16021> <Lipinski score> 160221 16023 16024$$$$ 16025 16026Generated by Molecular Materials Informatics 16027 16028 23 25 0 0 0 0 0 0 0 0999 V2000 16029 -1.2905 2.4809 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16030 4.0264 -0.2263 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16031 7.1523 2.2798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16032 1.3078 -0.5195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16033 7.1523 -0.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16034 4.4926 3.6138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16035 10.9025 -4.2159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16036 2.6070 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16037 1.3078 2.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16038 4.0264 2.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16039 2.6070 0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16040 4.9019 0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16041 0.0086 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16042 0.0086 0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16043 1.3078 3.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16044 6.4020 0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16045 8.6524 -0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16046 -1.2905 -0.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16047 9.4024 -1.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16048 10.9025 -1.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16049 8.6524 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16050 11.6526 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16051 9.4024 -4.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16052 1 13 1 0 0 0 0 16053 2 11 1 0 0 0 0 16054 2 12 1 0 0 0 0 16055 3 16 2 0 0 0 0 16056 4 11 2 0 0 0 0 16057 4 14 1 0 0 0 0 16058 5 16 1 0 0 0 0 16059 5 17 1 0 0 0 0 16060 6 10 1 0 0 0 0 16061 7 22 2 0 0 0 0 16062 7 23 1 0 0 0 0 16063 8 9 2 0 0 0 0 16064 8 10 1 0 0 0 0 16065 8 11 1 0 0 0 0 16066 9 13 1 0 0 0 0 16067 9 15 1 0 0 0 0 16068 10 12 2 0 0 0 0 16069 12 16 1 0 0 0 0 16070 13 14 2 0 0 0 0 16071 14 18 1 0 0 0 0 16072 17 19 1 0 0 0 0 16073 19 20 2 0 0 0 0 16074 19 21 1 0 0 0 0 16075 20 22 1 0 0 0 0 16076 21 23 2 0 0 0 0 16077M END 16078> <Name> 16079NS-0000286 16080 16081> <CDD Number> 16082CDD-2157960 16083 16084> <Lipinski score> 160851 16086 16087$$$$ 16088 16089Generated by Molecular Materials Informatics 16090 16091 23 25 0 0 0 0 0 0 0 0999 V2000 16092 13.9126 1.2027 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 16093 -0.9263 -4.5964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16094 2.2210 -4.0473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16095 0.9219 -1.7973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16096 4.8190 -2.5473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16097 -0.3772 -2.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16098 0.3728 -3.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16099 -1.6763 -3.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16100 -1.1272 -1.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16101 2.2210 -2.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16102 3.5200 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16103 3.5200 -0.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16104 4.8190 0.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16105 6.1182 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16106 6.1182 -0.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16107 7.4173 0.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16108 10.0153 1.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16109 8.7162 1.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16110 11.3144 1.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16111 10.0153 3.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16112 12.6135 1.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16113 11.3144 4.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16114 12.6135 3.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16115 1 21 1 0 0 0 0 16116 2 7 1 0 0 0 0 16117 2 8 1 0 0 0 0 16118 3 10 2 0 0 0 0 16119 4 6 1 0 0 0 0 16120 4 10 1 0 0 0 0 16121 5 11 2 0 0 0 0 16122 5 14 1 0 0 0 0 16123 6 7 1 0 0 0 0 16124 6 8 1 0 0 0 0 16125 6 9 1 0 0 0 0 16126 10 11 1 0 0 0 0 16127 11 12 1 0 0 0 0 16128 12 13 2 0 0 0 0 16129 13 15 1 0 0 0 0 16130 14 15 2 0 0 0 0 16131 15 16 1 0 0 0 0 16132 16 18 3 0 0 0 0 16133 17 18 1 0 0 0 0 16134 17 19 2 0 0 0 0 16135 17 20 1 0 0 0 0 16136 19 21 1 0 0 0 0 16137 20 22 2 0 0 0 0 16138 21 23 2 0 0 0 0 16139 22 23 1 0 0 0 0 16140M END 16141> <Name> 16142NS-0000287 16143 16144> <CDD Number> 16145CDD-2157961 16146 16147> <Lipinski score> 161481 16149 16150$$$$ 16151 16152Generated by Molecular Materials Informatics 16153 16154 32 36 0 0 0 0 0 0 0 0999 V2000 16155 1.4651 -0.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16156 4.0633 -0.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16157 2.7642 4.8491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16158 2.7642 1.8491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16159 2.7642 9.3493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16160 2.7642 -2.6511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16161 4.0633 4.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16162 1.4651 4.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16163 4.0633 2.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16164 1.4651 2.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16165 2.7642 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16166 4.0633 7.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16167 1.4651 7.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16168 2.7642 0.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16169 4.0633 8.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16170 1.4651 8.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16171 5.4042 6.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16172 5.4042 9.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16173 6.7633 7.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16174 0.1660 9.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16175 6.7633 8.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16176 1.4651 -1.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16177 0.1660 -2.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16178 1.4651 -4.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16179 0.1660 -4.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16180 2.7642 -4.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16181 1.4651 -6.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16182 2.7642 -7.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16183 0.1660 -7.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16184 2.7642 -8.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16185 0.1660 -8.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16186 1.4651 -9.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16187 1 14 1 0 0 0 0 16188 1 22 1 0 0 0 0 16189 2 14 2 0 0 0 0 16190 3 7 1 0 0 0 0 16191 3 8 1 0 0 0 0 16192 3 11 1 0 0 0 0 16193 4 9 1 0 0 0 0 16194 4 10 1 0 0 0 0 16195 4 14 1 0 0 0 0 16196 5 15 1 0 0 0 0 16197 5 16 2 0 0 0 0 16198 6 22 2 0 0 0 0 16199 6 26 1 0 0 0 0 16200 7 9 1 0 0 0 0 16201 8 10 1 0 0 0 0 16202 11 12 1 0 0 0 0 16203 11 13 2 0 0 0 0 16204 12 15 1 0 0 0 0 16205 12 17 2 0 0 0 0 16206 13 16 1 0 0 0 0 16207 15 18 2 0 0 0 0 16208 16 20 1 0 0 0 0 16209 17 19 1 0 0 0 0 16210 18 21 1 0 0 0 0 16211 19 21 2 0 0 0 0 16212 22 23 1 0 0 0 0 16213 23 25 2 0 0 0 0 16214 24 25 1 0 0 0 0 16215 24 26 2 0 0 0 0 16216 24 27 1 0 0 0 0 16217 27 28 2 0 0 0 0 16218 27 29 1 0 0 0 0 16219 28 30 1 0 0 0 0 16220 29 31 2 0 0 0 0 16221 30 32 2 0 0 0 0 16222 31 32 1 0 0 0 0 16223M END 16224> <Name> 16225NS-0000288 16226 16227> <CDD Number> 16228CDD-2157962 16229 16230> <Lipinski score> 162311 16232 16233$$$$ 16234 16235Generated by Molecular Materials Informatics 16236 16237 26 27 0 0 0 0 0 0 0 0999 V2000 16238 5.2100 -1.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16239 1.9766 3.7575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16240 6.6593 1.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16241 0.1393 1.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16242 4.8218 3.7575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16243 2.6490 1.2478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16244 4.1492 1.2478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16245 2.6490 -0.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16246 1.1489 -0.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16247 4.1492 -0.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16248 2.6490 -1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16249 0.3988 1.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16250 1.5884 2.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16251 3.9484 -2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16252 1.3500 -2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16253 5.2100 2.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16254 3.9484 -4.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16255 1.3500 -4.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16256 2.6490 -4.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16257 0.9157 4.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16258 7.7200 2.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16259 2.6490 -6.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16260 1.3040 6.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16261 -0.5333 4.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16262 9.1690 2.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16263 7.3316 4.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16264 1 10 2 0 0 0 0 16265 2 13 1 0 0 0 0 16266 2 20 1 0 0 0 0 16267 3 16 1 0 0 0 0 16268 3 21 1 0 0 0 0 16269 4 13 2 0 0 0 0 16270 5 16 2 0 0 0 0 16271 6 7 1 0 0 0 0 16272 6 8 1 0 0 0 0 16273 6 13 1 0 0 0 0 16274 7 10 1 0 0 0 0 16275 7 16 1 0 0 0 0 16276 8 9 1 6 0 0 0 16277 8 10 1 0 0 0 0 16278 8 11 1 0 0 0 0 16279 9 12 1 0 0 0 0 16280 11 14 2 0 0 0 0 16281 11 15 1 0 0 0 0 16282 14 17 1 0 0 0 0 16283 15 18 2 0 0 0 0 16284 17 19 2 0 0 0 0 16285 18 19 1 0 0 0 0 16286 19 22 1 0 0 0 0 16287 20 23 1 0 0 0 0 16288 20 24 1 0 0 0 0 16289 21 25 1 0 0 0 0 16290 21 26 1 0 0 0 0 16291M END 16292> <Name> 16293NS-0000289 16294 16295> <CDD Number> 16296CDD-2157963 16297 16298> <Lipinski score> 162991 16300 16301$$$$ 16302 16303Generated by Molecular Materials Informatics 16304 16305 31 36 0 0 0 0 0 0 0 0999 V2000 16306 7.5688 -3.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16307 -0.3117 1.4198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16308 7.5514 1.5280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16309 6.1923 -0.8052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16310 7.2363 3.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16311 5.0486 1.8085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16312 5.6926 3.2220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16313 10.1914 -1.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16314 11.4049 -2.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16315 8.9780 -2.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16316 11.4904 -0.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16317 10.9415 -3.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16318 9.4414 -3.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16319 8.8923 -0.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16320 8.8923 0.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16321 11.4904 0.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16322 10.1914 1.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16323 7.5514 -1.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16324 12.8555 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16325 6.1923 0.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16326 10.1673 3.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16327 4.8960 -1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16328 12.8677 3.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16329 11.5144 3.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16330 3.5940 -0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16331 3.5884 0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16332 2.2980 -1.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16333 2.2863 1.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16334 0.9960 -0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16335 0.9901 0.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16336 -1.6079 0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16337 1 18 2 0 0 0 0 16338 2 30 1 0 0 0 0 16339 2 31 1 0 0 0 0 16340 3 5 1 0 0 0 0 16341 3 15 1 0 0 0 0 16342 3 20 1 0 0 0 0 16343 4 18 1 0 0 0 0 16344 4 20 1 0 0 0 0 16345 4 22 1 0 0 0 0 16346 5 7 2 0 0 0 0 16347 6 7 1 0 0 0 0 16348 6 20 2 0 0 0 0 16349 8 9 1 0 0 0 0 16350 8 10 1 0 0 0 0 16351 8 11 1 0 0 0 0 16352 8 14 1 0 0 0 0 16353 9 12 1 0 0 0 0 16354 10 13 1 0 0 0 0 16355 11 16 1 0 0 0 0 16356 12 13 1 0 0 0 0 16357 14 15 2 0 0 0 0 16358 14 18 1 0 0 0 0 16359 15 17 1 0 0 0 0 16360 16 17 1 0 0 0 0 16361 16 19 2 0 0 0 0 16362 17 21 2 0 0 0 0 16363 19 23 1 0 0 0 0 16364 21 24 1 0 0 0 0 16365 22 25 1 0 0 0 0 16366 23 24 2 0 0 0 0 16367 25 26 2 0 0 0 0 16368 25 27 1 0 0 0 0 16369 26 28 1 0 0 0 0 16370 27 29 2 0 0 0 0 16371 28 30 2 0 0 0 0 16372 29 30 1 0 0 0 0 16373M END 16374> <Name> 16375NS-0000290 16376 16377> <CDD Number> 16378CDD-2157964 16379 16380> <Lipinski score> 163811 16382 16383$$$$ 16384 16385Generated by Molecular Materials Informatics 16386 16387 26 28 0 0 0 0 0 0 0 0999 V2000 16388 7.1481 0.5876 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16389 12.4651 0.8803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16390 6.3981 1.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16391 7.8982 -0.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16392 3.2506 -1.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16393 14.8407 2.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16394 5.8489 -0.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16395 1.9514 0.5876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16396 12.4651 3.2949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16397 8.4471 1.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16398 11.0455 1.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16399 11.0455 2.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16400 9.7463 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16401 4.5496 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16402 8.4471 2.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16403 9.7463 3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16404 0.6522 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16405 -0.6470 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16406 3.2506 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16407 0.6522 -1.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16408 -0.6470 -2.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16409 -1.9462 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16410 13.3406 2.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16411 -1.9462 -1.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16412 -0.6470 2.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16413 -0.6470 -3.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16414 1 3 2 0 0 0 0 16415 1 4 2 0 0 0 0 16416 1 7 1 0 0 0 0 16417 1 10 1 0 0 0 0 16418 2 11 1 0 0 0 0 16419 2 23 1 0 0 0 0 16420 5 19 2 0 0 0 0 16421 6 23 2 0 0 0 0 16422 7 14 1 0 0 0 0 16423 8 17 1 0 0 0 0 16424 8 19 1 0 0 0 0 16425 9 12 1 0 0 0 0 16426 9 23 1 0 0 0 0 16427 10 13 2 0 0 0 0 16428 10 15 1 0 0 0 0 16429 11 12 2 0 0 0 0 16430 11 13 1 0 0 0 0 16431 12 16 1 0 0 0 0 16432 14 19 1 0 0 0 0 16433 15 16 2 0 0 0 0 16434 17 18 2 0 0 0 0 16435 17 20 1 0 0 0 0 16436 18 22 1 0 0 0 0 16437 18 25 1 0 0 0 0 16438 20 21 2 0 0 0 0 16439 21 24 1 0 0 0 0 16440 21 26 1 0 0 0 0 16441 22 24 2 0 0 0 0 16442M END 16443> <Name> 16444NS-0000291 16445 16446> <CDD Number> 16447CDD-2157965 16448 16449> <Lipinski score> 164501 16451 16452$$$$ 16453 16454Generated by Molecular Materials Informatics 16455 16456 27 29 0 0 0 0 0 0 0 0999 V2000 16457 16.5288 0.6426 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16458 14.1394 -0.5715 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16459 1.3368 0.6426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16460 -0.1720 -1.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16461 8.1266 1.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16462 11.2767 1.8632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16463 8.1266 -0.6641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16464 10.3899 0.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16465 12.7116 1.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16466 5.8632 -1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16467 12.7116 -0.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16468 6.6176 -0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16469 11.2767 -0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16470 4.3544 -1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16471 8.8810 0.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16472 14.1394 1.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16473 10.8105 3.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16474 3.6000 -0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16475 3.6000 -3.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16476 2.0912 -0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16477 15.0200 0.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16478 1.3368 -1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16479 2.0912 -3.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16480 -0.1720 0.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16481 -0.9265 -3.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16482 -0.9265 1.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16483 -2.4355 -3.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16484 1 21 1 0 0 0 0 16485 2 11 1 0 0 0 0 16486 2 21 1 0 0 0 0 16487 3 20 1 0 0 0 0 16488 3 24 1 0 0 0 0 16489 4 22 1 0 0 0 0 16490 4 25 1 0 0 0 0 16491 5 15 2 0 0 0 0 16492 6 8 1 0 0 0 0 16493 6 9 1 0 0 0 0 16494 6 17 1 0 0 0 0 16495 7 12 1 0 0 0 0 16496 7 15 1 0 0 0 0 16497 8 13 2 0 0 0 0 16498 8 15 1 0 0 0 0 16499 9 11 2 0 0 0 0 16500 9 16 1 0 0 0 0 16501 10 12 1 0 0 0 0 16502 10 14 1 0 0 0 0 16503 11 13 1 0 0 0 0 16504 14 18 2 0 0 0 0 16505 14 19 1 0 0 0 0 16506 16 21 2 0 0 0 0 16507 18 20 1 0 0 0 0 16508 19 23 2 0 0 0 0 16509 20 22 2 0 0 0 0 16510 22 23 1 0 0 0 0 16511 24 26 1 0 0 0 0 16512 25 27 1 0 0 0 0 16513M END 16514> <Name> 16515NS-0000292 16516 16517> <CDD Number> 16518CDD-179511 16519 16520> <Lipinski score> 165211 16522 16523$$$$ 16524 16525Generated by Molecular Materials Informatics 16526 16527 34 37 0 0 0 0 0 0 0 0999 V2000 16528 8.2930 -4.1957 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16529 11.5911 -8.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16530 5.5381 -2.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16531 2.9397 6.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16532 0.3414 4.7969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16533 10.3707 -5.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16534 6.8373 -0.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16535 9.4890 -7.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16536 11.8626 -6.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16537 9.7606 -4.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16538 12.4728 -7.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16539 10.0992 -8.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16540 10.5107 -3.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16541 9.5070 -2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16542 8.1363 -2.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16543 12.0026 -3.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16544 6.8373 -1.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16545 5.5381 0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16546 5.5381 1.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16547 12.6126 -1.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16548 12.8843 -4.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16549 4.2387 2.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16550 4.2387 4.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16551 14.1048 -1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16552 14.3762 -4.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16553 2.9397 1.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16554 2.9397 4.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16555 14.9863 -2.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16556 1.6405 4.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16557 1.6405 2.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16558 4.2387 7.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16559 -0.9578 4.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16560 4.2387 8.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16561 -2.2570 4.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16562 1 10 1 0 0 0 0 16563 1 15 1 0 0 0 0 16564 2 11 1 0 0 0 0 16565 2 12 1 0 0 0 0 16566 3 17 2 0 0 0 0 16567 4 27 1 0 0 0 0 16568 4 31 1 0 0 0 0 16569 5 29 1 0 0 0 0 16570 5 32 1 0 0 0 0 16571 6 8 1 0 0 0 0 16572 6 9 1 0 0 0 0 16573 6 10 1 0 0 0 0 16574 7 17 1 0 0 0 0 16575 7 18 1 0 0 0 0 16576 8 12 1 0 0 0 0 16577 9 11 1 0 0 0 0 16578 10 13 2 0 0 0 0 16579 13 14 1 0 0 0 0 16580 13 16 1 0 0 0 0 16581 14 15 2 0 0 0 0 16582 15 17 1 0 0 0 0 16583 16 20 2 0 0 0 0 16584 16 21 1 0 0 0 0 16585 18 19 1 0 0 0 0 16586 19 22 1 0 0 0 0 16587 20 24 1 0 0 0 0 16588 21 25 2 0 0 0 0 16589 22 23 2 0 0 0 0 16590 22 26 1 0 0 0 0 16591 23 27 1 0 0 0 0 16592 24 28 2 0 0 0 0 16593 25 28 1 0 0 0 0 16594 26 30 2 0 0 0 0 16595 27 29 2 0 0 0 0 16596 29 30 1 0 0 0 0 16597 31 33 1 0 0 0 0 16598 32 34 1 0 0 0 0 16599M END 16600> <Name> 16601NS-0000293 16602 16603> <CDD Number> 16604CDD-1487145 16605 16606> <Lipinski score> 166071 16608 16609$$$$ 16610 16611Generated by Molecular Materials Informatics 16612 16613 25 26 0 0 0 0 0 0 0 0999 V2000 16614 -0.8948 -4.5656 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16615 8.1995 6.6854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16616 8.9495 7.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16617 7.4494 7.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16618 5.6009 2.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16619 6.9003 -3.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16620 8.1995 2.1849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16621 5.6009 -0.8153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16622 8.1995 3.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16623 6.9003 4.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16624 9.4985 4.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16625 9.4985 5.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16626 6.9003 5.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16627 9.4985 1.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16628 6.9003 1.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16629 6.9003 -0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16630 5.6009 -2.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16631 4.3019 -3.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16632 4.3019 -4.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16633 3.0027 -5.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16634 1.7035 -4.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16635 3.0027 -6.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16636 0.4043 -5.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16637 1.7035 -7.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16638 0.4043 -6.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16639 1 23 1 0 0 0 0 16640 2 3 2 0 0 0 0 16641 2 4 2 0 0 0 0 16642 2 12 1 0 0 0 0 16643 2 13 1 0 0 0 0 16644 5 15 2 0 0 0 0 16645 6 17 2 0 0 0 0 16646 7 9 1 0 0 0 0 16647 7 14 1 0 0 0 0 16648 7 15 1 0 0 0 0 16649 8 16 1 0 0 0 0 16650 8 17 1 0 0 0 0 16651 9 10 1 0 0 0 0 16652 9 11 1 0 0 0 0 16653 10 13 1 0 0 0 0 16654 11 12 1 0 0 0 0 16655 15 16 1 0 0 0 0 16656 17 18 1 0 0 0 0 16657 18 19 2 0 0 0 0 16658 19 20 1 0 0 0 0 16659 20 21 2 0 0 0 0 16660 20 22 1 0 0 0 0 16661 21 23 1 0 0 0 0 16662 22 24 2 0 0 0 0 16663 23 25 2 0 0 0 0 16664 24 25 1 0 0 0 0 16665M END 16666> <Name> 16667NS-0000294 16668 16669> <CDD Number> 16670CDD-2157966 16671 16672> <Lipinski score> 166731 16674 16675$$$$ 16676 16677Generated by Molecular Materials Informatics 16678 16679 25 28 0 0 0 0 0 0 0 0999 V2000 16680 8.8017 -2.8169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16681 11.1746 -4.0294 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16682 7.0395 3.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16683 10.5645 -5.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16684 9.0871 0.9086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16685 5.0287 1.7727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16686 4.5457 0.2867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16687 -0.9068 4.5163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16688 7.5870 0.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16689 9.5508 -0.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16690 7.1235 -0.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16691 8.3371 -1.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16692 6.5595 2.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16693 10.7549 -1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16694 5.6004 -0.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16695 9.9690 2.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16696 10.2929 -2.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16697 4.0293 2.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16698 2.5607 2.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16699 1.5613 3.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16700 2.0916 1.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16701 0.0927 3.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16702 12.6665 -3.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16703 0.6231 0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16704 -0.3764 1.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16705 1 12 1 0 0 0 0 16706 1 17 1 0 0 0 0 16707 2 4 2 0 0 0 0 16708 2 17 1 0 0 0 0 16709 2 23 1 0 0 0 0 16710 3 13 2 0 0 0 0 16711 5 9 1 0 0 0 0 16712 5 10 1 0 0 0 0 16713 5 16 1 0 0 0 0 16714 6 7 1 0 0 0 0 16715 6 13 1 0 0 0 0 16716 6 18 1 0 0 0 0 16717 7 15 2 0 0 0 0 16718 8 22 1 0 0 0 0 16719 9 11 2 0 0 0 0 16720 9 13 1 0 0 0 0 16721 10 12 2 0 0 0 0 16722 10 14 1 0 0 0 0 16723 11 12 1 0 0 0 0 16724 11 15 1 0 0 0 0 16725 14 17 2 0 0 0 0 16726 18 19 1 0 0 0 0 16727 19 20 2 0 0 0 0 16728 19 21 1 0 0 0 0 16729 20 22 1 0 0 0 0 16730 21 24 2 0 0 0 0 16731 22 25 2 0 0 0 0 16732 24 25 1 0 0 0 0 16733M END 16734> <Name> 16735NS-0000295 16736 16737> <CDD Number> 16738CDD-2157967 16739 16740> <Lipinski score> 167411 16742 16743$$$$ 16744 16745Generated by Molecular Materials Informatics 16746 16747 32 34 0 0 0 0 0 0 0 0999 V2000 16748 -2.6239 -0.7501 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 16749 6.4700 -3.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16750 12.9656 0.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16751 7.7692 -0.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16752 3.8717 -1.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16753 11.6666 3.0002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16754 10.3674 -0.7501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16755 2.5727 -3.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16756 10.3674 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16757 9.0682 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16758 12.9656 3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16759 11.6666 1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16760 7.7692 -3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16761 9.0682 -1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16762 10.3674 3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16763 10.3674 -3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16764 12.9656 5.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16765 14.2648 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16766 7.7692 -5.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16767 5.1710 -3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16768 10.3674 -5.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16769 9.0682 -6.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16770 14.2648 6.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16771 15.5640 3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16772 3.8717 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16773 15.5640 5.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16774 1.2735 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16775 1.2735 -1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16776 -0.0257 -3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16777 -0.0257 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16778 -1.3249 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16779 -1.3249 -1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16780 1 32 1 0 0 0 0 16781 2 13 1 0 0 0 0 16782 2 20 1 0 0 0 0 16783 3 12 2 0 0 0 0 16784 4 14 2 0 0 0 0 16785 5 25 2 0 0 0 0 16786 6 11 1 0 0 0 0 16787 6 12 1 0 0 0 0 16788 6 15 1 0 0 0 0 16789 7 9 1 0 0 0 0 16790 7 14 1 0 0 0 0 16791 8 25 1 0 0 0 0 16792 8 27 1 0 0 0 0 16793 9 12 1 0 0 0 0 16794 10 13 1 0 0 0 0 16795 10 14 1 0 0 0 0 16796 10 16 2 0 0 0 0 16797 11 17 2 0 0 0 0 16798 11 18 1 0 0 0 0 16799 13 19 2 0 0 0 0 16800 16 21 1 0 0 0 0 16801 17 23 1 0 0 0 0 16802 18 24 2 0 0 0 0 16803 19 22 1 0 0 0 0 16804 20 25 1 0 0 0 0 16805 21 22 2 0 0 0 0 16806 23 26 2 0 0 0 0 16807 24 26 1 0 0 0 0 16808 27 28 2 0 0 0 0 16809 27 29 1 0 0 0 0 16810 28 30 1 0 0 0 0 16811 29 31 2 0 0 0 0 16812 30 32 2 0 0 0 0 16813 31 32 1 0 0 0 0 16814M END 16815> <Name> 16816NS-0000296 16817 16818> <CDD Number> 16819CDD-2157968 16820 16821> <Lipinski score> 168221 16823 16824$$$$ 16825 16826Generated by Molecular Materials Informatics 16827 16828 28 30 0 0 0 0 0 0 0 0999 V2000 16829 -0.0206 -3.5843 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16830 1.2783 3.1659 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16831 2.5774 -9.5843 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 16832 4.0774 -8.0843 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 16833 1.0774 -8.0843 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 16834 6.4744 7.6659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16835 2.5774 -2.0843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16836 2.5774 0.9159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16837 3.8764 -4.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16838 3.8764 3.1659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16839 2.5774 5.4159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16840 3.8764 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16841 1.2783 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16842 1.2783 0.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16843 3.8764 0.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16844 2.5774 -3.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16845 2.5774 2.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16846 1.2783 -4.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16847 1.2783 -5.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16848 2.5774 -6.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16849 3.8764 -5.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16850 3.8764 4.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16851 2.5774 -8.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16852 5.1755 5.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16853 5.1755 6.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16854 2.5774 6.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16855 3.8764 7.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16856 6.4744 9.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16857 1 18 1 0 0 0 0 16858 2 17 2 0 0 0 0 16859 3 23 1 0 0 0 0 16860 4 23 1 0 0 0 0 16861 5 23 1 0 0 0 0 16862 6 25 1 0 0 0 0 16863 6 28 1 0 0 0 0 16864 7 12 1 0 0 0 0 16865 7 13 1 0 0 0 0 16866 7 16 1 0 0 0 0 16867 8 14 1 0 0 0 0 16868 8 15 1 0 0 0 0 16869 8 17 1 0 0 0 0 16870 9 16 1 0 0 0 0 16871 9 21 2 0 0 0 0 16872 10 17 1 0 0 0 0 16873 10 22 1 0 0 0 0 16874 11 22 2 0 0 0 0 16875 11 26 1 0 0 0 0 16876 12 15 1 0 0 0 0 16877 13 14 1 0 0 0 0 16878 16 18 2 0 0 0 0 16879 18 19 1 0 0 0 0 16880 19 20 2 0 0 0 0 16881 20 21 1 0 0 0 0 16882 20 23 1 0 0 0 0 16883 22 24 1 0 0 0 0 16884 24 25 2 0 0 0 0 16885 25 27 1 0 0 0 0 16886 26 27 2 0 0 0 0 16887M END 16888> <Name> 16889NS-0000297 16890 16891> <CDD Number> 16892CDD-2157969 16893 16894> <Lipinski score> 168951 16896 16897$$$$ 16898 16899Generated by Molecular Materials Informatics 16900 16901 23 25 0 0 0 0 0 0 0 0999 V2000 16902 2.0639 -1.7373 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16903 0.5637 -1.7373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16904 3.5640 -1.7373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16905 2.0639 4.2631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16906 2.0639 -3.2376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16907 0.7123 -3.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16908 3.4156 -3.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16909 3.7493 -5.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16910 0.3785 -5.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16911 1.3138 -6.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16912 2.8139 -6.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16913 2.0639 -0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16914 3.3630 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16915 0.7649 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16916 3.3630 2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16917 2.0639 2.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16918 0.7649 2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16919 4.7042 -0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16920 4.7042 2.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16921 6.0632 0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16922 6.0632 2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16923 0.7649 5.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16924 0.7649 6.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16925 1 2 2 0 0 0 0 16926 1 3 2 0 0 0 0 16927 1 5 1 0 0 0 0 16928 1 12 1 0 0 0 0 16929 4 16 1 0 0 0 0 16930 4 22 1 0 0 0 0 16931 5 6 1 0 0 0 0 16932 5 7 1 0 0 0 0 16933 6 9 1 0 0 0 0 16934 7 8 1 0 0 0 0 16935 8 11 1 0 0 0 0 16936 9 10 1 0 0 0 0 16937 10 11 1 0 0 0 0 16938 12 13 1 0 0 0 0 16939 12 14 2 0 0 0 0 16940 13 15 1 0 0 0 0 16941 13 18 2 0 0 0 0 16942 14 17 1 0 0 0 0 16943 15 16 1 0 0 0 0 16944 15 19 2 0 0 0 0 16945 16 17 2 0 0 0 0 16946 18 20 1 0 0 0 0 16947 19 21 1 0 0 0 0 16948 20 21 2 0 0 0 0 16949 22 23 1 0 0 0 0 16950M END 16951> <Name> 16952NS-0000298 16953 16954> <CDD Number> 16955CDD-182806 16956 16957> <Lipinski score> 169581 16959 16960$$$$ 16961 16962Generated by Molecular Materials Informatics 16963 16964 28 31 0 0 0 0 0 0 0 0999 V2000 16965 7.9619 -0.3931 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16966 1.3032 -0.5608 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16967 3.6852 6.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16968 2.8033 -0.5608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16969 -0.1969 -0.5608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16970 1.3032 0.9393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16971 2.5167 1.8210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16972 4.8987 5.8881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16973 2.9351 4.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16974 2.0533 3.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16975 1.3032 -2.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16976 4.4352 4.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16977 0.0897 1.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16978 0.5532 3.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16979 2.4715 5.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16980 5.3169 3.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16981 0.0042 -2.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16982 2.6024 -2.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16983 1.3032 -5.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16984 0.0042 -4.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16985 2.6024 -4.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16986 1.0448 6.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16987 6.8088 3.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16988 4.7067 1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16989 1.3032 -6.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16990 7.6905 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16991 5.5884 0.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16992 7.0803 0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16993 1 28 1 0 0 0 0 16994 2 4 2 0 0 0 0 16995 2 5 2 0 0 0 0 16996 2 6 1 0 0 0 0 16997 2 11 1 0 0 0 0 16998 3 8 1 0 0 0 0 16999 3 15 1 0 0 0 0 17000 6 7 1 0 0 0 0 17001 6 13 1 0 0 0 0 17002 7 10 2 0 0 0 0 17003 8 12 2 0 0 0 0 17004 9 10 1 0 0 0 0 17005 9 12 1 0 0 0 0 17006 9 15 2 0 0 0 0 17007 10 14 1 0 0 0 0 17008 11 17 2 0 0 0 0 17009 11 18 1 0 0 0 0 17010 12 16 1 0 0 0 0 17011 13 14 2 0 0 0 0 17012 15 22 1 0 0 0 0 17013 16 23 2 0 0 0 0 17014 16 24 1 0 0 0 0 17015 17 20 1 0 0 0 0 17016 18 21 2 0 0 0 0 17017 19 20 2 0 0 0 0 17018 19 21 1 0 0 0 0 17019 19 25 1 0 0 0 0 17020 23 26 1 0 0 0 0 17021 24 27 2 0 0 0 0 17022 26 28 2 0 0 0 0 17023 27 28 1 0 0 0 0 17024M END 17025> <Name> 17026NS-0000299 17027 17028> <CDD Number> 17029CDD-2157970 17030 17031> <Lipinski score> 170321 17033 17034$$$$ 17035 17036Generated by Molecular Materials Informatics 17037 17038 24 25 0 0 0 0 0 0 0 0999 V2000 17039 13.7129 7.5074 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17040 -3.1761 5.2573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17041 2.0204 2.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17042 0.7213 4.5072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17043 4.6188 3.7572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17044 -1.8769 4.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17045 -0.5778 3.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17046 -2.6270 3.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17047 -1.1269 5.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17048 -0.5778 2.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17049 2.0204 3.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17050 3.3196 4.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17051 3.3196 6.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17052 4.6188 6.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17053 5.9180 6.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17054 5.9180 4.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17055 7.2170 6.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17056 9.8156 8.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17057 8.5164 7.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17058 11.1146 7.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17059 9.8156 9.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17060 12.4138 8.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17061 11.1146 10.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17062 12.4138 9.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17063 1 22 1 0 0 0 0 17064 2 6 1 0 0 0 0 17065 3 11 2 0 0 0 0 17066 7 4 1 6 0 0 0 17067 4 11 1 0 0 0 0 17068 5 12 2 0 0 0 0 17069 5 16 1 0 0 0 0 17070 6 7 1 0 0 0 0 17071 6 8 1 0 0 0 0 17072 6 9 1 0 0 0 0 17073 7 10 1 0 0 0 0 17074 11 12 1 0 0 0 0 17075 12 13 1 0 0 0 0 17076 13 14 2 0 0 0 0 17077 14 15 1 0 0 0 0 17078 15 16 2 0 0 0 0 17079 15 17 1 0 0 0 0 17080 17 19 3 0 0 0 0 17081 18 19 1 0 0 0 0 17082 18 20 2 0 0 0 0 17083 18 21 1 0 0 0 0 17084 20 22 1 0 0 0 0 17085 21 23 2 0 0 0 0 17086 22 24 2 0 0 0 0 17087 23 24 1 0 0 0 0 17088M END 17089> <Name> 17090NS-0000300 17091 17092> <CDD Number> 17093CDD-2157971 17094 17095> <Lipinski score> 170961 17097 17098$$$$ 17099 17100Generated by Molecular Materials Informatics 17101 17102 37 40 0 0 0 0 0 0 0 0999 V2000 17103 3.2142 -4.8753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17104 5.8124 -0.3751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17105 4.5134 4.8753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17106 -0.6831 9.3758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17107 5.8124 -4.8753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17108 4.5134 -2.6253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17109 1.9150 4.8753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17110 5.8124 -6.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17111 7.1118 -4.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17112 7.1118 -2.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17113 4.5134 -4.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17114 4.5134 -7.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17115 3.2142 -1.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17116 5.8124 -1.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17117 0.6159 -9.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17118 1.9150 -8.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17119 3.2142 -0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17120 8.4526 -4.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17121 3.2142 -6.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17122 4.5134 -8.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17123 8.4526 -1.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17124 1.9150 -7.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17125 3.2142 -9.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17126 9.8120 -4.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17127 0.6159 -10.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17128 -0.6831 -8.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17129 9.8120 -2.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17130 1.9150 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17131 4.5134 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17132 3.2142 2.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17133 1.9150 1.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17134 4.5134 1.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17135 3.2142 4.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17136 1.9150 6.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17137 0.6159 7.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17138 0.6159 8.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17139 -0.6831 10.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17140 1 11 2 0 0 0 0 17141 2 14 2 0 0 0 0 17142 3 33 2 0 0 0 0 17143 4 36 1 0 0 0 0 17144 4 37 1 0 0 0 0 17145 5 8 1 0 0 0 0 17146 5 9 1 0 0 0 0 17147 5 11 1 0 0 0 0 17148 6 11 1 0 0 0 0 17149 6 13 1 0 0 0 0 17150 6 14 1 0 0 0 0 17151 7 33 1 0 0 0 0 17152 7 34 1 0 0 0 0 17153 8 12 1 0 0 0 0 17154 9 10 1 0 0 0 0 17155 9 18 2 0 0 0 0 17156 10 14 1 0 0 0 0 17157 10 21 2 0 0 0 0 17158 12 19 2 0 0 0 0 17159 12 20 1 0 0 0 0 17160 13 17 1 0 0 0 0 17161 15 16 1 0 0 0 0 17162 15 25 1 0 0 0 0 17163 15 26 1 0 0 0 0 17164 16 22 2 0 0 0 0 17165 16 23 1 0 0 0 0 17166 17 28 2 0 0 0 0 17167 17 29 1 0 0 0 0 17168 18 24 1 0 0 0 0 17169 19 22 1 0 0 0 0 17170 20 23 2 0 0 0 0 17171 21 27 1 0 0 0 0 17172 24 27 2 0 0 0 0 17173 28 31 1 0 0 0 0 17174 29 32 2 0 0 0 0 17175 30 31 2 0 0 0 0 17176 30 32 1 0 0 0 0 17177 30 33 1 0 0 0 0 17178 34 35 1 0 0 0 0 17179 35 36 1 0 0 0 0 17180M END 17181> <Name> 17182NS-0000301 17183 17184> <CDD Number> 17185CDD-2157972 17186 17187> <Lipinski score> 171881 17189 17190$$$$ 17191 17192Generated by Molecular Materials Informatics 17193 17194 30 33 0 0 0 0 0 0 0 0999 V2000 17195 1.8862 0.1666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17196 1.8862 1.6667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17197 7.1760 -4.3699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17198 -0.7120 -2.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17199 12.4501 -2.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17200 8.4839 -2.1248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17201 1.8862 -2.8338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17202 11.0820 -2.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17203 11.2444 -0.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17204 12.7130 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17205 13.4580 -1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17206 9.7800 -2.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17207 12.7561 -4.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17208 14.1811 -4.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17209 7.1818 -2.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17210 5.8855 -2.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17211 4.5264 -2.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17212 5.8855 -0.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17213 3.1854 -2.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17214 3.1854 -0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17215 4.5264 0.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17216 0.5870 -0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17217 0.5870 -2.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17218 -0.7120 0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17219 -0.7120 1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17220 0.5870 2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17221 -2.0111 2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17222 0.5870 3.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17223 -2.0111 3.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17224 -0.7120 4.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17225 1 20 1 0 0 0 0 17226 1 22 1 0 0 0 0 17227 2 26 1 0 0 0 0 17228 3 15 2 0 0 0 0 17229 4 23 2 0 0 0 0 17230 5 8 1 0 0 0 0 17231 5 11 1 0 0 0 0 17232 5 13 1 0 0 0 0 17233 6 12 1 0 0 0 0 17234 6 15 1 0 0 0 0 17235 7 19 1 0 0 0 0 17236 7 23 1 0 0 0 0 17237 8 9 1 0 0 0 0 17238 8 12 1 1 0 0 0 17239 9 10 1 0 0 0 0 17240 10 11 1 0 0 0 0 17241 13 14 1 0 0 0 0 17242 15 16 1 0 0 0 0 17243 16 17 2 0 0 0 0 17244 16 18 1 0 0 0 0 17245 17 19 1 0 0 0 0 17246 18 21 2 0 0 0 0 17247 19 20 2 0 0 0 0 17248 20 21 1 0 0 0 0 17249 22 23 1 0 0 0 0 17250 22 24 2 0 0 0 0 17251 24 25 1 0 0 0 0 17252 25 26 1 0 0 0 0 17253 25 27 2 0 0 0 0 17254 26 28 2 0 0 0 0 17255 27 29 1 0 0 0 0 17256 28 30 1 0 0 0 0 17257 29 30 2 0 0 0 0 17258M END 17259> <Name> 17260NS-0000302 17261 17262> <CDD Number> 17263CDD-2157973 17264 17265> <Lipinski score> 172661 17267 17268$$$$ 17269 17270Generated by Molecular Materials Informatics 17271 17272 32 35 0 0 0 0 0 0 0 0999 V2000 17273 8.5518 4.1981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17274 1.9850 6.3082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17275 10.0519 4.1981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17276 7.0518 4.1981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17277 5.9537 4.1981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17278 -0.7093 -1.5872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17279 8.5518 5.6982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17280 4.6546 6.4482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17281 3.1985 4.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17282 7.2527 6.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17283 7.2527 7.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17284 8.5518 8.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17285 9.8510 6.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17286 9.8510 7.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17287 5.9537 5.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17288 8.5518 2.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17289 7.2527 1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17290 9.8510 1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17291 3.3554 5.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17292 7.2527 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17293 9.8510 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17294 8.5518 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17295 8.5518 -1.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17296 1.7314 3.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17297 0.9813 5.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17298 1.1212 2.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17299 -0.3707 2.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17300 2.0028 1.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17301 -0.9807 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17302 1.3928 -0.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17303 -0.0991 -0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17304 -2.2011 -1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17305 1 3 2 0 0 0 0 17306 1 4 2 0 0 0 0 17307 1 7 1 0 0 0 0 17308 1 16 1 0 0 0 0 17309 2 19 1 0 0 0 0 17310 2 25 1 0 0 0 0 17311 5 15 2 0 0 0 0 17312 6 31 1 0 0 0 0 17313 6 32 1 0 0 0 0 17314 7 10 1 0 0 0 0 17315 7 13 1 0 0 0 0 17316 8 15 1 0 0 0 0 17317 8 19 1 0 0 0 0 17318 9 19 2 0 0 0 0 17319 9 24 1 0 0 0 0 17320 10 11 1 0 0 0 0 17321 10 15 1 1 0 0 0 17322 11 12 1 0 0 0 0 17323 12 14 1 0 0 0 0 17324 13 14 1 0 0 0 0 17325 16 17 2 0 0 0 0 17326 16 18 1 0 0 0 0 17327 17 20 1 0 0 0 0 17328 18 21 2 0 0 0 0 17329 20 22 2 0 0 0 0 17330 21 22 1 0 0 0 0 17331 22 23 1 0 0 0 0 17332 24 25 2 0 0 0 0 17333 24 26 1 0 0 0 0 17334 26 27 2 0 0 0 0 17335 26 28 1 0 0 0 0 17336 27 29 1 0 0 0 0 17337 28 30 2 0 0 0 0 17338 29 31 2 0 0 0 0 17339 30 31 1 0 0 0 0 17340M END 17341> <Name> 17342NS-0000303 17343 17344> <CDD Number> 17345CDD-2157974 17346 17347> <Lipinski score> 173481 17349 17350$$$$ 17351 17352Generated by Molecular Materials Informatics 17353 17354 32 35 0 0 0 0 0 0 0 0999 V2000 17355 3.8143 1.3276 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17356 10.9695 7.0820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17357 13.9053 7.7009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17358 3.0055 -6.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17359 -1.7419 -4.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17360 1.5805 -0.2851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17361 11.5054 4.5396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17362 6.0317 0.3404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17363 3.9541 -1.3420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17364 11.5054 2.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17365 12.3809 3.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17366 10.0860 2.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17367 10.0860 4.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17368 8.7868 1.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17369 8.7868 4.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17370 7.4876 2.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17371 11.9714 5.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17372 7.4876 4.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17373 6.1885 1.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17374 13.4395 6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17375 4.8180 2.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17376 4.5643 0.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17377 15.3733 8.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17378 2.4622 -1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17379 1.8520 -2.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17380 0.3602 -3.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17381 2.7339 -4.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17382 2.1238 -5.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17383 -0.2500 -4.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17384 0.6317 -5.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17385 2.3953 -8.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17386 -2.3521 -5.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17387 1 21 1 0 0 0 0 17388 1 22 1 0 0 0 0 17389 2 17 2 0 0 0 0 17390 3 20 1 0 0 0 0 17391 3 23 1 0 0 0 0 17392 4 28 1 0 0 0 0 17393 4 31 1 0 0 0 0 17394 5 29 1 0 0 0 0 17395 5 32 1 0 0 0 0 17396 6 24 2 0 0 0 0 17397 7 11 1 0 0 0 0 17398 7 13 1 0 0 0 0 17399 7 17 1 0 0 0 0 17400 8 19 1 0 0 0 0 17401 8 22 2 0 0 0 0 17402 9 22 1 0 0 0 0 17403 9 24 1 0 0 0 0 17404 10 11 1 0 0 0 0 17405 10 12 1 0 0 0 0 17406 12 13 2 0 0 0 0 17407 12 14 1 0 0 0 0 17408 13 15 1 0 0 0 0 17409 14 16 2 0 0 0 0 17410 15 18 2 0 0 0 0 17411 16 18 1 0 0 0 0 17412 16 19 1 0 0 0 0 17413 17 20 1 0 0 0 0 17414 19 21 2 0 0 0 0 17415 24 25 1 0 0 0 0 17416 25 26 2 0 0 0 0 17417 25 27 1 0 0 0 0 17418 26 29 1 0 0 0 0 17419 27 28 2 0 0 0 0 17420 28 30 1 0 0 0 0 17421 29 30 2 0 0 0 0 17422M END 17423> <Name> 17424NS-0000304 17425 17426> <CDD Number> 17427CDD-2157873 17428 17429> <Lipinski score> 174301 17431 17432$$$$ 17433 17434Generated by Molecular Materials Informatics 17435 17436 34 38 0 0 0 0 0 0 0 0999 V2000 17437 0.9825 -0.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17438 6.0976 1.8496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17439 15.6071 -1.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17440 15.6071 -3.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17441 3.9835 0.3136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17442 1.2557 -2.6008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17443 7.8714 -0.5916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17444 8.8811 -1.7129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17445 8.6258 0.7150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17446 10.1018 0.4012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17447 3.0968 1.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17448 3.7103 2.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17449 1.5962 1.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17450 -0.2448 -2.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17451 0.7093 2.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17452 2.8235 4.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17453 1.3230 3.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17454 -1.2543 -1.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17455 -0.9992 -4.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17456 3.3700 -1.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17457 -2.4751 -3.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17458 -2.6329 -2.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17459 1.8693 -1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17460 5.4841 0.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17461 4.2566 -2.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17462 6.3709 -0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17463 10.2595 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17464 11.5659 -1.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17465 12.8726 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17466 11.5659 -3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17467 14.1793 -1.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17468 14.1793 -3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17469 12.8726 -4.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17470 16.4876 -2.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17471 1 23 2 0 0 0 0 17472 2 24 2 0 0 0 0 17473 3 31 1 0 0 0 0 17474 3 34 1 0 0 0 0 17475 4 32 1 0 0 0 0 17476 4 34 1 0 0 0 0 17477 5 11 1 0 0 0 0 17478 20 5 1 6 0 0 0 17479 5 24 1 0 0 0 0 17480 6 14 1 0 0 0 0 17481 6 23 1 0 0 0 0 17482 7 8 1 0 0 0 0 17483 7 9 1 0 0 0 0 17484 7 26 1 0 0 0 0 17485 8 27 2 0 0 0 0 17486 9 10 2 0 0 0 0 17487 10 27 1 0 0 0 0 17488 11 12 1 0 0 0 0 17489 11 13 1 0 0 0 0 17490 12 16 1 0 0 0 0 17491 13 15 1 0 0 0 0 17492 14 18 1 0 0 0 0 17493 14 19 1 0 0 0 0 17494 15 17 1 0 0 0 0 17495 16 17 1 0 0 0 0 17496 18 22 1 0 0 0 0 17497 19 21 1 0 0 0 0 17498 20 23 1 0 0 0 0 17499 20 25 1 0 0 0 0 17500 21 22 1 0 0 0 0 17501 24 26 1 0 0 0 0 17502 27 28 1 0 0 0 0 17503 28 29 2 0 0 0 0 17504 28 30 1 0 0 0 0 17505 29 31 1 0 0 0 0 17506 30 33 2 0 0 0 0 17507 31 32 2 0 0 0 0 17508 32 33 1 0 0 0 0 17509M END 17510> <Name> 17511NS-0000305 17512 17513> <CDD Number> 17514CDD-2157872 17515 17516> <Lipinski score> 175171 17518 17519$$$$ 17520 17521Generated by Molecular Materials Informatics 17522 17523 25 27 0 0 0 0 0 0 0 0999 V2000 17524 5.4181 0.5769 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17525 6.6937 4.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17526 0.1505 -4.0635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17527 2.7488 -5.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17528 3.0900 3.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17529 7.9139 1.5347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17530 5.6720 2.9909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17531 2.7488 -1.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17532 8.7956 2.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17533 4.0478 1.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17534 2.7488 0.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17535 6.4220 1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17536 1.4495 -1.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17537 8.1856 4.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17538 4.0478 -1.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17539 1.4495 -3.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17540 10.2876 2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17541 2.7488 -4.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17542 4.0478 -3.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17543 4.2046 2.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17544 9.0673 5.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17545 11.1693 3.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17546 10.5592 5.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17547 6.0834 5.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17548 -1.1487 -3.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17549 1 10 1 0 0 0 0 17550 1 12 1 0 0 0 0 17551 2 14 1 0 0 0 0 17552 2 24 1 0 0 0 0 17553 3 16 1 0 0 0 0 17554 3 25 1 0 0 0 0 17555 4 18 1 0 0 0 0 17556 5 20 2 0 0 0 0 17557 6 9 1 0 0 0 0 17558 6 12 1 0 0 0 0 17559 7 12 2 0 0 0 0 17560 7 20 1 0 0 0 0 17561 8 11 1 0 0 0 0 17562 8 13 2 0 0 0 0 17563 8 15 1 0 0 0 0 17564 9 14 1 0 0 0 0 17565 9 17 2 0 0 0 0 17566 10 11 2 0 0 0 0 17567 10 20 1 0 0 0 0 17568 13 16 1 0 0 0 0 17569 14 21 2 0 0 0 0 17570 15 19 2 0 0 0 0 17571 16 18 2 0 0 0 0 17572 17 22 1 0 0 0 0 17573 18 19 1 0 0 0 0 17574 21 23 1 0 0 0 0 17575 22 23 2 0 0 0 0 17576M END 17577> <Name> 17578NS-0000306 17579 17580> <CDD Number> 17581CDD-1486062 17582 17583> <Lipinski score> 175841 17585 17586$$$$ 17587 17588Generated by Molecular Materials Informatics 17589 17590 28 31 0 0 0 0 0 0 0 0999 V2000 17591 6.9481 4.6258 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17592 4.1930 -4.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17593 4.1930 3.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17594 5.4920 0.8839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17595 6.7914 -1.3663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17596 6.7914 -4.3665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17597 0.2954 -2.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17598 1.5946 -1.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17599 4.1930 -1.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17600 2.8938 -2.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17601 4.1930 0.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17602 1.5946 0.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17603 5.4920 -2.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17604 -1.0036 -1.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17605 0.2954 -3.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17606 2.8938 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17607 5.4920 -3.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17608 8.0904 -2.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17609 8.0904 -3.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17610 9.4314 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17611 9.4314 -4.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17612 5.4920 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17613 10.7906 -2.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17614 10.7906 -3.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17615 6.7914 3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17616 8.1617 2.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17617 9.1654 3.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17618 8.4153 4.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17619 1 25 1 0 0 0 0 17620 1 28 1 0 0 0 0 17621 2 17 2 0 0 0 0 17622 3 22 2 0 0 0 0 17623 4 11 1 0 0 0 0 17624 4 22 1 0 0 0 0 17625 5 13 2 0 0 0 0 17626 5 18 1 0 0 0 0 17627 6 17 1 0 0 0 0 17628 6 19 1 0 0 0 0 17629 7 8 1 0 0 0 0 17630 7 14 1 0 0 0 0 17631 7 15 1 0 0 0 0 17632 8 10 2 0 0 0 0 17633 8 12 1 0 0 0 0 17634 9 10 1 0 0 0 0 17635 9 11 2 0 0 0 0 17636 9 13 1 0 0 0 0 17637 11 16 1 0 0 0 0 17638 12 16 2 0 0 0 0 17639 13 17 1 0 0 0 0 17640 18 19 1 0 0 0 0 17641 18 20 2 0 0 0 0 17642 19 21 2 0 0 0 0 17643 20 23 1 0 0 0 0 17644 21 24 1 0 0 0 0 17645 22 25 1 0 0 0 0 17646 23 24 2 0 0 0 0 17647 25 26 2 0 0 0 0 17648 26 27 1 0 0 0 0 17649 27 28 2 0 0 0 0 17650M END 17651> <Name> 17652NS-0000307 17653 17654> <CDD Number> 17655CDD-2157975 17656 17657> <Lipinski score> 176581 17659 17660$$$$ 17661 17662Generated by Molecular Materials Informatics 17663 17664 26 28 0 0 0 0 0 0 0 0999 V2000 17665 3.7040 -1.3941 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17666 6.0796 -2.7851 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17667 -0.3138 -0.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17668 3.1681 3.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17669 5.6378 2.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17670 8.3298 -4.0843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17671 6.0796 -0.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17672 8.3298 -1.4860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17673 -0.3138 0.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17674 0.9852 1.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17675 2.2844 0.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17676 2.2844 -0.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17677 0.9852 -1.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17678 -1.8141 0.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17679 -1.0640 1.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17680 3.7040 1.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17681 4.5795 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17682 4.1700 2.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17683 6.8297 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17684 9.0798 -2.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17685 10.5801 -2.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17686 11.3302 -4.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17687 11.3302 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17688 12.8303 -4.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17689 12.8303 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17690 13.5804 -2.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17691 1 12 1 0 0 0 0 17692 1 17 1 0 0 0 0 17693 2 19 2 0 0 0 0 17694 3 9 1 0 0 0 0 17695 3 13 1 0 0 0 0 17696 4 18 1 0 0 0 0 17697 5 18 2 0 0 0 0 17698 6 20 2 0 0 0 0 17699 7 17 1 0 0 0 0 17700 7 19 1 0 0 0 0 17701 8 19 1 0 0 0 0 17702 8 20 1 0 0 0 0 17703 9 10 1 0 0 0 0 17704 9 14 1 0 0 0 0 17705 9 15 1 0 0 0 0 17706 10 11 1 0 0 0 0 17707 11 12 2 0 0 0 0 17708 11 16 1 0 0 0 0 17709 12 13 1 0 0 0 0 17710 16 17 2 0 0 0 0 17711 16 18 1 0 0 0 0 17712 20 21 1 0 0 0 0 17713 21 22 2 0 0 0 0 17714 21 23 1 0 0 0 0 17715 22 24 1 0 0 0 0 17716 23 25 2 0 0 0 0 17717 24 26 2 0 0 0 0 17718 25 26 1 0 0 0 0 17719M END 17720> <Name> 17721NS-0000308 17722 17723> <CDD Number> 17724CDD-172263 17725 17726> <Lipinski score> 177271 17728 17729$$$$ 17730 17731Generated by Molecular Materials Informatics 17732 17733 39 44 0 0 0 0 0 0 0 0999 V2000 17734 16.7340 -2.9356 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 17735 0.6527 6.8186 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17736 -2.0656 8.6115 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17737 6.2789 3.2070 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17738 -2.0656 10.1115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17739 -3.5658 8.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17740 -0.5656 8.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17741 14.1358 3.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17742 0.6527 4.4044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17743 7.4860 5.2977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17744 12.8369 0.8144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17745 -0.7667 6.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17746 -2.0656 7.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17747 -0.7667 4.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17748 3.0282 5.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17749 -3.3647 6.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17750 1.5280 5.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17751 5.2782 4.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17752 6.0282 5.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17753 3.7782 4.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17754 -2.0656 4.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17755 -3.3647 4.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17756 3.7782 6.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17757 5.2782 6.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17758 7.6406 3.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17759 -4.6638 7.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17760 8.9397 3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17761 10.2387 3.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17762 8.9397 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17763 11.5378 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17764 11.5378 3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17765 10.2387 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17766 14.1358 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17767 15.4351 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17768 15.4351 -0.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17769 16.7340 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17770 16.7340 -1.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17771 18.0331 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17772 18.0331 -0.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17773 1 37 1 0 0 0 0 17774 2 12 1 0 0 0 0 17775 2 17 1 0 0 0 0 17776 3 5 1 0 0 0 0 17777 3 6 2 0 0 0 0 17778 3 7 2 0 0 0 0 17779 3 13 1 0 0 0 0 17780 4 18 1 0 0 0 0 17781 4 25 1 0 0 0 0 17782 8 33 2 0 0 0 0 17783 9 14 1 0 0 0 0 17784 9 17 2 0 0 0 0 17785 10 19 1 0 0 0 0 17786 10 25 2 0 0 0 0 17787 11 30 1 0 0 0 0 17788 11 33 1 0 0 0 0 17789 12 13 1 0 0 0 0 17790 12 14 2 0 0 0 0 17791 13 16 2 0 0 0 0 17792 14 21 1 0 0 0 0 17793 15 17 1 0 0 0 0 17794 15 20 2 0 0 0 0 17795 15 23 1 0 0 0 0 17796 16 22 1 0 0 0 0 17797 16 26 1 0 0 0 0 17798 18 19 2 0 0 0 0 17799 18 20 1 0 0 0 0 17800 19 24 1 0 0 0 0 17801 21 22 2 0 0 0 0 17802 23 24 2 0 0 0 0 17803 25 27 1 0 0 0 0 17804 27 28 2 0 0 0 0 17805 27 29 1 0 0 0 0 17806 28 31 1 0 0 0 0 17807 29 32 2 0 0 0 0 17808 30 31 2 0 0 0 0 17809 30 32 1 0 0 0 0 17810 33 34 1 0 0 0 0 17811 34 35 2 0 0 0 0 17812 34 36 1 0 0 0 0 17813 35 37 1 0 0 0 0 17814 36 38 2 0 0 0 0 17815 37 39 2 0 0 0 0 17816 38 39 1 0 0 0 0 17817M END 17818> <Name> 17819NS-0000309 17820 17821> <CDD Number> 17822CDD-2157976 17823 17824> <Lipinski score> 178251 17826 17827$$$$ 17828 17829Generated by Molecular Materials Informatics 17830 17831 30 33 0 0 0 0 0 0 0 0999 V2000 17832 7.1882 1.4857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17833 1.9919 -1.5143 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17834 -0.6063 -0.0143 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17835 1.9919 -4.5143 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17836 6.4382 2.7847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17837 7.9382 0.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17838 1.2419 -0.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17839 2.7419 -2.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17840 12.4262 1.4337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17841 12.4262 4.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17842 5.8891 0.7357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17843 3.2910 -0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17844 4.5899 1.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17845 5.8891 -0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17846 3.2910 0.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17847 4.5899 -1.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17848 8.4871 2.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17849 0.6928 -2.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17850 9.7862 1.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17851 8.4871 3.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17852 11.0853 2.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17853 -0.6063 -1.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17854 0.6928 -3.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17855 11.0853 3.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17856 9.7862 4.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17857 13.7855 2.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17858 -1.9054 -2.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17859 -0.6063 -4.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17860 13.7855 3.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17861 -1.9054 -3.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17862 1 5 2 0 0 0 0 17863 1 6 2 0 0 0 0 17864 1 11 1 0 0 0 0 17865 1 17 1 0 0 0 0 17866 2 7 2 0 0 0 0 17867 2 8 2 0 0 0 0 17868 2 12 1 0 0 0 0 17869 2 18 1 0 0 0 0 17870 3 22 1 0 0 0 0 17871 4 23 1 0 0 0 0 17872 9 21 1 0 0 0 0 17873 9 26 1 0 0 0 0 17874 10 24 1 0 0 0 0 17875 10 29 1 0 0 0 0 17876 11 13 1 0 0 0 0 17877 11 14 1 0 0 0 0 17878 12 15 1 0 0 0 0 17879 12 16 1 0 0 0 0 17880 13 15 1 0 0 0 0 17881 14 16 1 0 0 0 0 17882 17 19 2 0 0 0 0 17883 17 20 1 0 0 0 0 17884 18 22 2 0 0 0 0 17885 18 23 1 0 0 0 0 17886 19 21 1 0 0 0 0 17887 20 25 2 0 0 0 0 17888 21 24 2 0 0 0 0 17889 22 27 1 0 0 0 0 17890 23 28 2 0 0 0 0 17891 24 25 1 0 0 0 0 17892 26 29 1 0 0 0 0 17893 27 30 2 0 0 0 0 17894 28 30 1 0 0 0 0 17895M END 17896> <Name> 17897NS-0000310 17898 17899> <CDD Number> 17900CDD-2157977 17901 17902> <Lipinski score> 179031 17904 17905$$$$ 17906 17907Generated by Molecular Materials Informatics 17908 17909 26 28 0 0 0 0 0 0 0 0999 V2000 17910 7.6908 6.3960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17911 -0.1038 6.3960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17912 1.1953 -7.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17913 2.4944 6.3960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17914 5.0926 6.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17915 5.0926 7.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17916 3.7935 5.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17917 3.7935 8.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17918 2.4944 7.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17919 6.3915 5.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17920 1.1953 5.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17921 1.1953 4.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17922 -0.1038 3.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17923 2.4944 3.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17924 -0.1038 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17925 2.4944 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17926 1.1953 1.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17927 1.1953 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17928 1.1953 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17929 1.1953 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17930 -0.1038 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17931 2.4944 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17932 1.1953 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17933 -0.1038 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17934 2.4944 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17935 -0.1038 -8.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17936 1 10 1 0 0 0 0 17937 2 11 2 0 0 0 0 17938 3 23 1 0 0 0 0 17939 3 26 1 0 0 0 0 17940 4 7 1 0 0 0 0 17941 4 9 1 0 0 0 0 17942 4 11 1 0 0 0 0 17943 5 6 1 0 0 0 0 17944 5 7 1 0 0 0 0 17945 5 10 1 1 0 0 0 17946 6 8 1 0 0 0 0 17947 8 9 1 0 0 0 0 17948 11 12 1 0 0 0 0 17949 12 13 2 0 0 0 0 17950 12 14 1 0 0 0 0 17951 13 15 1 0 0 0 0 17952 14 16 2 0 0 0 0 17953 15 17 2 0 0 0 0 17954 16 17 1 0 0 0 0 17955 17 18 1 0 0 0 0 17956 18 19 3 0 0 0 0 17957 19 20 1 0 0 0 0 17958 20 21 2 0 0 0 0 17959 20 22 1 0 0 0 0 17960 21 24 1 0 0 0 0 17961 22 25 2 0 0 0 0 17962 23 24 2 0 0 0 0 17963 23 25 1 0 0 0 0 17964M END 17965> <Name> 17966NS-0000311 17967 17968> <CDD Number> 17969CDD-2157978 17970 17971> <Lipinski score> 179721 17973 17974$$$$ 17975 17976Generated by Molecular Materials Informatics 17977 17978 35 37 0 0 0 0 0 0 0 0999 V2000 17979 6.3915 6.5563 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17980 6.3915 9.5565 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17981 7.8917 8.0563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17982 4.8915 8.0563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17983 3.7935 -6.9439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17984 7.8917 6.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17985 4.8915 6.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17986 5.0926 -0.1939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17987 2.4944 -4.6939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17988 3.7935 2.0563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17989 3.7935 -2.4439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17990 6.3915 5.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17991 5.0926 2.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17992 2.4944 -0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17993 5.0926 4.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17994 2.4944 -1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17995 3.7935 -8.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17996 5.0926 -4.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17997 5.0926 -6.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17998 7.6908 4.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17999 3.7935 0.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18000 6.3915 2.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18001 3.7935 -3.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18002 7.6908 2.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18003 1.1953 0.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18004 1.1953 -2.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18005 6.3915 8.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18006 6.3915 -3.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18007 2.4944 -9.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18008 5.0926 -9.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18009 6.3915 -6.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18010 -0.1038 -0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18011 -0.1038 -1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18012 7.6908 -4.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18013 7.6908 -6.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18014 1 6 2 0 0 0 0 18015 1 7 2 0 0 0 0 18016 1 12 1 0 0 0 0 18017 1 27 1 0 0 0 0 18018 2 27 1 0 0 0 0 18019 3 27 1 0 0 0 0 18020 4 27 1 0 0 0 0 18021 5 17 1 0 0 0 0 18022 5 19 1 0 0 0 0 18023 8 21 2 0 0 0 0 18024 9 23 2 0 0 0 0 18025 10 13 1 0 0 0 0 18026 10 21 1 0 0 0 0 18027 11 16 1 0 0 0 0 18028 11 23 1 0 0 0 0 18029 12 15 1 0 0 0 0 18030 12 20 2 0 0 0 0 18031 13 15 2 0 0 0 0 18032 13 22 1 0 0 0 0 18033 14 16 1 0 0 0 0 18034 14 21 1 0 0 0 0 18035 14 25 2 0 0 0 0 18036 16 26 2 0 0 0 0 18037 17 29 1 0 0 0 0 18038 17 30 1 0 0 0 0 18039 18 19 1 0 0 0 0 18040 18 23 1 0 0 0 0 18041 18 28 2 0 0 0 0 18042 19 31 2 0 0 0 0 18043 20 24 1 0 0 0 0 18044 22 24 2 0 0 0 0 18045 25 32 1 0 0 0 0 18046 26 33 1 0 0 0 0 18047 28 34 1 0 0 0 0 18048 31 35 1 0 0 0 0 18049 32 33 2 0 0 0 0 18050 34 35 2 0 0 0 0 18051M END 18052> <Name> 18053NS-0000312 18054 18055> <CDD Number> 18056CDD-2157979 18057 18058> <Lipinski score> 180591 18060 18061$$$$ 18062 18063Generated by Molecular Materials Informatics 18064 18065 27 29 0 0 0 0 0 0 0 0999 V2000 18066 3.3448 9.5711 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18067 3.3448 3.5711 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18068 4.8448 3.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18069 1.8448 3.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18070 3.2594 -5.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18071 0.7468 -2.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18072 3.0675 -9.5711 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 18073 5.1692 -8.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18074 3.3448 5.0711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18075 3.3448 -2.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18076 3.6775 -8.2007 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 18077 4.6439 5.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18078 2.0457 5.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18079 4.6439 7.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18080 2.0457 7.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18081 3.3448 8.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18082 3.3448 2.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18083 4.6439 1.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18084 2.0457 1.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18085 4.6439 -0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18086 2.0457 -0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18087 3.3448 -0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18088 2.0457 -3.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18089 2.0457 -4.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18090 0.8323 -5.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18091 1.2959 -6.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18092 2.7959 -6.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18093 1 16 1 0 0 0 0 18094 2 3 2 0 0 0 0 18095 2 4 2 0 0 0 0 18096 2 9 1 0 0 0 0 18097 2 17 1 0 0 0 0 18098 5 24 1 0 0 0 0 18099 5 27 1 0 0 0 0 18100 6 23 2 0 0 0 0 18101 7 11 1 0 0 0 0 18102 8 11 2 0 0 0 0 18103 9 12 1 0 0 0 0 18104 9 13 1 0 0 0 0 18105 10 22 1 0 0 0 0 18106 10 23 1 0 0 0 0 18107 11 27 1 0 0 0 0 18108 12 14 1 0 0 0 0 18109 13 15 1 0 0 0 0 18110 14 16 1 0 0 0 0 18111 15 16 1 0 0 0 0 18112 17 18 2 0 0 0 0 18113 17 19 1 0 0 0 0 18114 18 20 1 0 0 0 0 18115 19 21 2 0 0 0 0 18116 20 22 2 0 0 0 0 18117 21 22 1 0 0 0 0 18118 23 24 1 0 0 0 0 18119 24 25 2 0 0 0 0 18120 25 26 1 0 0 0 0 18121 26 27 2 0 0 0 0 18122M CHG 2 7 -1 11 1 18123M END 18124> <Name> 18125NS-0000313 18126 18127> <CDD Number> 18128CDD-2157871 18129 18130> <Lipinski score> 181311 18132 18133$$$$ 18134 18135Generated by Molecular Materials Informatics 18136 18137 16 17 0 0 0 0 0 0 0 0999 V2000 18138 1.1247 -1.6823 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18139 6.3209 2.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18140 3.7227 2.8177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18141 6.3209 5.8177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18142 3.7227 1.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18143 2.4236 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18144 5.0218 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18145 5.0218 5.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18146 5.0218 3.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18147 2.4236 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18148 5.0218 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18149 3.7227 -1.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18150 3.7227 5.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18151 3.7227 7.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18152 5.0218 8.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18153 6.3209 7.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18154 1 10 1 0 0 0 0 18155 2 9 2 0 0 0 0 18156 3 5 1 0 0 0 0 18157 3 9 1 0 0 0 0 18158 4 8 1 0 0 0 0 18159 4 16 2 0 0 0 0 18160 5 6 2 0 0 0 0 18161 5 7 1 0 0 0 0 18162 6 10 1 0 0 0 0 18163 7 11 2 0 0 0 0 18164 8 9 1 0 0 0 0 18165 8 13 2 0 0 0 0 18166 10 12 2 0 0 0 0 18167 11 12 1 0 0 0 0 18168 13 14 1 0 0 0 0 18169 14 15 2 0 0 0 0 18170 15 16 1 0 0 0 0 18171M END 18172> <Name> 18173NS-0000314 18174 18175> <CDD Number> 18176CDD-2157857 18177 18178> <Lipinski score> 181791 18180 18181$$$$ 18182 18183Generated by Molecular Materials Informatics 18184 18185 21 23 0 0 0 0 0 0 0 0999 V2000 18186 2.0218 0.8136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18187 -0.6966 5.0210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18188 4.3974 -0.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18189 2.0218 3.2280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18190 4.3974 2.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18191 9.6478 0.7218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18192 0.6024 1.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18193 0.6024 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18194 -0.6966 0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18195 -0.6966 3.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18196 -1.9960 1.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18197 -1.9960 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18198 2.8973 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18199 -0.6966 -0.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18200 5.1475 0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18201 6.6476 0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18202 -1.9960 5.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18203 7.3976 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18204 7.3976 -0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18205 8.8977 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18206 8.8977 -0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18207 1 7 1 0 0 0 0 18208 1 13 1 0 0 0 0 18209 2 10 1 0 0 0 0 18210 2 17 1 0 0 0 0 18211 3 15 2 0 0 0 0 18212 4 8 1 0 0 0 0 18213 4 13 2 0 0 0 0 18214 5 13 1 0 0 0 0 18215 5 15 1 0 0 0 0 18216 6 20 2 0 0 0 0 18217 6 21 1 0 0 0 0 18218 7 8 1 0 0 0 0 18219 7 9 2 0 0 0 0 18220 8 10 2 0 0 0 0 18221 9 11 1 0 0 0 0 18222 9 14 1 0 0 0 0 18223 10 12 1 0 0 0 0 18224 11 12 2 0 0 0 0 18225 15 16 1 0 0 0 0 18226 16 18 2 0 0 0 0 18227 16 19 1 0 0 0 0 18228 18 20 1 0 0 0 0 18229 19 21 2 0 0 0 0 18230M END 18231> <Name> 18232NS-0000315 18233 18234> <CDD Number> 18235CDD-2157980 18236 18237> <Lipinski score> 182381 18239 18240$$$$ 18241 18242Generated by Molecular Materials Informatics 18243 18244 33 37 0 0 0 0 0 0 0 0999 V2000 18245 2.3967 3.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18246 10.8902 -8.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18247 3.6959 5.4496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18248 4.9948 3.1995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18249 6.3655 3.8095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18250 7.3691 2.6947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18251 2.3967 6.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18252 2.3967 7.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18253 3.6959 8.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18254 4.9948 7.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18255 4.9948 6.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18256 1.0975 5.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18257 3.6959 3.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18258 1.0975 3.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18259 -0.2016 6.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18260 -0.2016 3.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18261 -1.5008 5.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18262 -1.5008 3.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18263 5.1518 1.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18264 6.6191 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18265 7.2291 0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18266 8.7212 -0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18267 6.3476 -1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18268 8.4496 -2.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18269 9.3313 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18270 6.9577 -2.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18271 9.0598 -4.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18272 8.1781 -5.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18273 10.5517 -4.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18274 8.7881 -6.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18275 11.1617 -5.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18276 10.2800 -6.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18277 12.3821 -8.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18278 1 13 2 0 0 0 0 18279 2 32 1 0 0 0 0 18280 2 33 1 0 0 0 0 18281 3 7 1 0 0 0 0 18282 3 11 1 0 0 0 0 18283 3 13 1 0 0 0 0 18284 4 5 1 0 0 0 0 18285 4 13 1 0 0 0 0 18286 4 19 1 0 0 0 0 18287 5 6 2 0 0 0 0 18288 6 20 1 0 0 0 0 18289 7 8 1 0 0 0 0 18290 7 12 1 0 0 0 0 18291 8 9 1 0 0 0 0 18292 9 10 1 0 0 0 0 18293 10 11 1 0 0 0 0 18294 12 14 2 0 0 0 0 18295 12 15 1 0 0 0 0 18296 14 16 1 0 0 0 0 18297 15 17 2 0 0 0 0 18298 16 18 2 0 0 0 0 18299 17 18 1 0 0 0 0 18300 19 20 2 0 0 0 0 18301 20 21 1 0 0 0 0 18302 21 22 2 0 0 0 0 18303 21 23 1 0 0 0 0 18304 22 25 1 0 0 0 0 18305 23 26 2 0 0 0 0 18306 24 25 2 0 0 0 0 18307 24 26 1 0 0 0 0 18308 24 27 1 0 0 0 0 18309 27 28 2 0 0 0 0 18310 27 29 1 0 0 0 0 18311 28 30 1 0 0 0 0 18312 29 31 2 0 0 0 0 18313 30 32 2 0 0 0 0 18314 31 32 1 0 0 0 0 18315M END 18316> <Name> 18317NS-0000316 18318 18319> <CDD Number> 18320CDD-2157863 18321 18322> <Lipinski score> 183231 18324 18325$$$$ 18326 18327Generated by Molecular Materials Informatics 18328 18329 24 26 0 0 0 0 0 0 0 0999 V2000 18330 -0.5971 -5.6881 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18331 2.0011 -7.1881 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18332 4.5993 -1.1879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18333 4.7560 3.3041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18334 3.3002 1.0621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18335 6.2233 3.6159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18336 2.0011 -1.1879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18337 4.5993 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18338 3.6413 4.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18339 5.9694 1.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18340 6.9733 2.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18341 2.2147 3.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18342 3.9531 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18343 8.4651 2.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18344 3.3002 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18345 2.0011 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18346 1.1000 4.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18347 2.8384 6.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18348 1.4118 6.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18349 0.7020 -3.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18350 3.3002 -3.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18351 0.7020 -4.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18352 3.3002 -4.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18353 2.0011 -5.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18354 1 22 1 0 0 0 0 18355 2 24 1 0 0 0 0 18356 3 15 2 0 0 0 0 18357 4 6 1 0 0 0 0 18358 4 8 1 0 0 0 0 18359 4 9 1 0 0 0 0 18360 5 8 1 0 0 0 0 18361 5 15 1 0 0 0 0 18362 6 11 2 0 0 0 0 18363 7 15 1 0 0 0 0 18364 7 16 1 0 0 0 0 18365 8 10 2 0 0 0 0 18366 9 12 2 0 0 0 0 18367 9 13 1 0 0 0 0 18368 10 11 1 0 0 0 0 18369 11 14 1 0 0 0 0 18370 12 17 1 0 0 0 0 18371 13 18 2 0 0 0 0 18372 16 20 2 0 0 0 0 18373 16 21 1 0 0 0 0 18374 17 19 2 0 0 0 0 18375 18 19 1 0 0 0 0 18376 20 22 1 0 0 0 0 18377 21 23 2 0 0 0 0 18378 22 24 2 0 0 0 0 18379 23 24 1 0 0 0 0 18380M END 18381> <Name> 18382NS-0000317 18383 18384> <CDD Number> 18385CDD-2157981 18386 18387> <Lipinski score> 183881 18389 18390$$$$ 18391 18392Generated by Molecular Materials Informatics 18393 18394 27 28 0 0 0 0 0 0 0 0999 V2000 18395 6.3917 -0.1939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18396 6.3917 -6.1943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18397 1.1951 -6.1943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18398 7.6911 -3.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18399 -0.1041 -3.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18400 5.0927 2.0565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18401 3.7935 -0.1939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18402 6.3917 7.3069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18403 6.3917 2.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18404 3.7935 2.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18405 6.3917 4.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18406 5.0927 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18407 3.7935 -1.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18408 2.4943 2.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18409 2.4943 -2.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18410 5.0927 -2.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18411 2.4943 -3.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18412 5.0927 -3.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18413 7.6911 5.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18414 5.0927 5.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18415 3.7935 -4.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18416 7.6911 6.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18417 5.0927 6.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18418 6.3917 -4.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18419 1.1951 -4.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18420 7.6911 -6.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18421 -0.1041 -6.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18422 1 12 2 0 0 0 0 18423 2 24 1 0 0 0 0 18424 2 26 1 0 0 0 0 18425 3 25 1 0 0 0 0 18426 3 27 1 0 0 0 0 18427 4 24 2 0 0 0 0 18428 5 25 2 0 0 0 0 18429 6 9 1 0 0 0 0 18430 6 10 1 0 0 0 0 18431 6 12 1 0 0 0 0 18432 7 12 1 0 0 0 0 18433 7 13 1 0 0 0 0 18434 8 22 2 0 0 0 0 18435 8 23 1 0 0 0 0 18436 9 11 1 0 0 0 0 18437 10 14 1 0 0 0 0 18438 11 19 2 0 0 0 0 18439 11 20 1 0 0 0 0 18440 13 15 2 0 0 0 0 18441 13 16 1 0 0 0 0 18442 15 17 1 0 0 0 0 18443 16 18 2 0 0 0 0 18444 17 21 2 0 0 0 0 18445 17 25 1 0 0 0 0 18446 18 21 1 0 0 0 0 18447 18 24 1 0 0 0 0 18448 19 22 1 0 0 0 0 18449 20 23 2 0 0 0 0 18450M END 18451> <Name> 18452NS-0000318 18453 18454> <CDD Number> 18455CDD-2157982 18456 18457> <Lipinski score> 184581 18459 18460$$$$ 18461 18462Generated by Molecular Materials Informatics 18463 18464 31 34 0 0 0 0 0 0 0 0999 V2000 18465 -2.1153 -3.6350 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 18466 13.3475 5.2598 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18467 11.8036 -3.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18468 4.6349 -4.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18469 12.2671 0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18470 8.3851 -1.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18471 13.6937 -1.7869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18472 4.6349 -2.3358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18473 11.3852 -1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18474 10.6352 -2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18475 10.6352 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18476 9.1351 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18477 9.1351 -2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18478 12.2671 -2.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18479 13.6937 -0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18480 6.8850 -1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18481 11.8036 1.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18482 6.1350 -2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18483 12.8073 2.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18484 10.3361 1.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18485 6.8850 -3.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18486 12.3436 4.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18487 9.8726 3.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18488 10.8763 4.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18489 3.8849 -3.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18490 2.3849 -3.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18491 1.6348 -4.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18492 1.6348 -2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18493 0.1348 -4.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18494 0.1348 -2.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18495 -0.6153 -3.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18496 1 31 1 0 0 0 0 18497 2 22 1 0 0 0 0 18498 3 14 2 0 0 0 0 18499 4 25 2 0 0 0 0 18500 5 9 1 0 0 0 0 18501 5 15 1 0 0 0 0 18502 5 17 1 0 0 0 0 18503 6 12 1 0 0 0 0 18504 6 13 1 0 0 0 0 18505 6 16 1 0 0 0 0 18506 7 14 1 0 0 0 0 18507 7 15 1 0 0 0 0 18508 18 8 1 6 0 0 0 18509 8 25 1 0 0 0 0 18510 9 10 1 0 0 0 0 18511 9 11 1 0 0 0 0 18512 9 14 1 0 0 0 0 18513 10 13 1 0 0 0 0 18514 11 12 1 0 0 0 0 18515 16 18 1 0 0 0 0 18516 17 19 2 0 0 0 0 18517 17 20 1 0 0 0 0 18518 18 21 1 0 0 0 0 18519 19 22 1 0 0 0 0 18520 20 23 2 0 0 0 0 18521 22 24 2 0 0 0 0 18522 23 24 1 0 0 0 0 18523 25 26 1 0 0 0 0 18524 26 27 2 0 0 0 0 18525 26 28 1 0 0 0 0 18526 27 29 1 0 0 0 0 18527 28 30 2 0 0 0 0 18528 29 31 2 0 0 0 0 18529 30 31 1 0 0 0 0 18530M END 18531> <Name> 18532NS-0000319 18533 18534> <CDD Number> 18535CDD-2157983 18536 18537> <Lipinski score> 185381 18539 18540$$$$ 18541 18542Generated by Molecular Materials Informatics 18543 18544 28 31 0 0 0 0 0 0 0 0999 V2000 18545 -2.0154 -0.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18546 16.4137 1.4921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18547 -2.0154 1.4921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18548 16.4137 -0.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18549 7.1991 1.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18550 8.4983 -2.7153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18551 4.6008 -0.4651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18552 9.7973 1.0352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18553 5.9000 -1.2152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18554 9.7973 -0.4651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18555 -0.5960 -0.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18556 14.9941 1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18557 -0.5960 1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18558 14.9941 -0.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18559 0.7032 -1.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18560 13.6949 1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18561 2.0026 -0.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18562 12.3959 1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18563 0.7032 1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18564 13.6949 -1.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18565 -2.8909 0.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18566 17.2892 0.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18567 2.0026 1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18568 12.3959 -0.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18569 3.3016 -1.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18570 11.0967 1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18571 7.1991 -0.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18572 8.4983 -1.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18573 1 11 1 0 0 0 0 18574 1 21 1 0 0 0 0 18575 2 12 1 0 0 0 0 18576 2 22 1 0 0 0 0 18577 3 13 1 0 0 0 0 18578 3 21 1 0 0 0 0 18579 4 14 1 0 0 0 0 18580 4 22 1 0 0 0 0 18581 5 27 2 0 0 0 0 18582 6 28 2 0 0 0 0 18583 7 9 1 0 0 0 0 18584 7 25 2 0 0 0 0 18585 8 10 1 0 0 0 0 18586 8 26 2 0 0 0 0 18587 9 27 1 0 0 0 0 18588 10 28 1 0 0 0 0 18589 11 13 2 0 0 0 0 18590 11 15 1 0 0 0 0 18591 12 14 2 0 0 0 0 18592 12 16 1 0 0 0 0 18593 13 19 1 0 0 0 0 18594 14 20 1 0 0 0 0 18595 15 17 2 0 0 0 0 18596 16 18 2 0 0 0 0 18597 17 23 1 0 0 0 0 18598 17 25 1 0 0 0 0 18599 18 24 1 0 0 0 0 18600 18 26 1 0 0 0 0 18601 19 23 2 0 0 0 0 18602 20 24 2 0 0 0 0 18603 27 28 1 0 0 0 0 18604M END 18605> <Name> 18606NS-0000320 18607 18608> <CDD Number> 18609CDD-2157874 18610 18611> <Lipinski score> 186121 18613 18614$$$$ 18615 18616Generated by Molecular Materials Informatics 18617 18618 37 40 0 0 0 0 0 0 0 0999 V2000 18619 9.9960 6.8209 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18620 6.8755 -6.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18621 4.5017 -5.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18622 7.8243 -1.0808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18623 1.4794 3.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18624 2.5598 -1.4506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18625 5.7222 -2.6080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18626 4.7007 2.2845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18627 3.9504 -0.0240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18628 4.7007 6.7847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18629 8.0957 -3.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18630 8.9774 -4.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18631 6.6038 -3.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18632 10.4693 -4.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18633 8.3674 -6.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18634 3.4868 1.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18635 5.4507 -0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18636 5.9938 -5.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18637 6.3322 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18638 4.7007 3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18639 5.9142 1.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18640 2.0196 1.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18641 5.9996 4.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18642 3.4013 4.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18643 5.9996 6.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18644 1.0159 2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18645 1.5559 -0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18646 7.3406 3.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18647 3.4013 6.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18648 -0.4514 1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18649 0.0886 -0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18650 7.3406 6.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18651 8.6998 4.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18652 -0.9151 0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18653 8.6998 6.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18654 0.4755 4.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18655 2.0963 -2.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18656 1 35 1 0 0 0 0 18657 2 18 1 0 0 0 0 18658 3 18 2 0 0 0 0 18659 4 19 2 0 0 0 0 18660 5 26 1 0 0 0 0 18661 5 36 1 0 0 0 0 18662 6 27 1 0 0 0 0 18663 6 37 1 0 0 0 0 18664 13 7 1 1 0 0 0 18665 7 19 1 0 0 0 0 18666 8 16 1 0 0 0 0 18667 8 20 1 0 0 0 0 18668 8 21 1 0 0 0 0 18669 9 16 2 0 0 0 0 18670 9 17 1 0 0 0 0 18671 10 25 2 0 0 0 0 18672 10 29 1 0 0 0 0 18673 11 12 1 0 0 0 0 18674 11 13 1 0 0 0 0 18675 12 14 1 0 0 0 0 18676 12 15 1 0 0 0 0 18677 13 18 1 0 0 0 0 18678 16 22 1 0 0 0 0 18679 17 19 1 0 0 0 0 18680 17 21 2 0 0 0 0 18681 20 23 2 0 0 0 0 18682 20 24 1 0 0 0 0 18683 22 26 2 0 0 0 0 18684 22 27 1 0 0 0 0 18685 23 25 1 0 0 0 0 18686 23 28 1 0 0 0 0 18687 24 29 2 0 0 0 0 18688 25 32 1 0 0 0 0 18689 26 30 1 0 0 0 0 18690 27 31 2 0 0 0 0 18691 28 33 2 0 0 0 0 18692 30 34 2 0 0 0 0 18693 31 34 1 0 0 0 0 18694 32 35 2 0 0 0 0 18695 33 35 1 0 0 0 0 18696M END 18697> <Name> 18698NS-0000321 18699 18700> <CDD Number> 18701CDD-2157984 18702 18703> <Lipinski score> 187041 18705 18706$$$$ 18707 18708Generated by Molecular Materials Informatics 18709 18710 29 32 0 0 0 0 0 0 0 0999 V2000 18711 8.5438 -7.9188 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18712 9.5037 -6.0268 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18713 6.6518 -6.9587 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18714 0.8968 6.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18715 3.4952 7.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18716 6.2136 -0.7891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18717 7.0891 0.4180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18718 3.4952 -1.0821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18719 4.7942 1.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18720 4.7942 -0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18721 6.2136 1.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18722 3.4952 1.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18723 6.6798 -2.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18724 3.4952 3.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18725 6.6798 3.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18726 2.1959 1.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18727 2.1959 -0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18728 5.6777 -3.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18729 8.1476 -2.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18730 2.1959 4.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18731 4.7942 4.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18732 7.6117 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18733 6.1440 -4.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18734 8.6138 -3.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18735 2.1959 5.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18736 4.7942 5.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18737 3.4952 6.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18738 8.0779 -6.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18739 -0.4023 5.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18740 1 28 1 0 0 0 0 18741 2 28 1 0 0 0 0 18742 3 28 1 0 0 0 0 18743 4 25 1 0 0 0 0 18744 4 29 1 0 0 0 0 18745 5 27 2 0 0 0 0 18746 6 7 1 0 0 0 0 18747 6 10 1 0 0 0 0 18748 6 13 1 0 0 0 0 18749 7 11 1 0 0 0 0 18750 8 10 2 0 0 0 0 18751 8 17 1 0 0 0 0 18752 9 10 1 0 0 0 0 18753 9 11 2 0 0 0 0 18754 9 12 1 0 0 0 0 18755 11 15 1 0 0 0 0 18756 12 14 2 0 0 0 0 18757 12 16 1 0 0 0 0 18758 13 18 2 0 0 0 0 18759 13 19 1 0 0 0 0 18760 14 20 1 0 0 0 0 18761 14 21 1 0 0 0 0 18762 16 17 2 0 0 0 0 18763 18 23 1 0 0 0 0 18764 19 24 2 0 0 0 0 18765 20 25 2 0 0 0 0 18766 21 26 2 0 0 0 0 18767 22 23 2 0 0 0 0 18768 22 24 1 0 0 0 0 18769 22 28 1 0 0 0 0 18770 25 27 1 0 0 0 0 18771 26 27 1 0 0 0 0 18772M END 18773> <Name> 18774NS-0000322 18775 18776> <CDD Number> 18777CDD-2157985 18778 18779> <Lipinski score> 187800 18781 18782$$$$ 18783 18784Generated by Molecular Materials Informatics 18785 18786 28 31 0 0 0 0 0 0 0 0999 V2000 18787 2.4198 -0.4499 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18788 8.5048 3.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18789 1.0189 4.1880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18790 11.6423 -1.5338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18791 9.2804 0.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18792 3.1699 2.8366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18793 11.8158 -0.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18794 13.2865 0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18795 14.0221 -1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18796 13.0060 -2.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18797 10.7120 0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18798 10.3349 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18799 10.3183 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18800 8.1766 1.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18801 6.7448 1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18802 5.5912 2.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18803 6.3971 -0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18804 4.1053 1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18805 3.7715 0.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18806 4.9003 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18807 1.0682 0.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18808 0.7343 1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18809 1.6697 2.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18810 -0.0607 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18811 -0.7515 2.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18812 -1.5574 -0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18813 -1.9051 1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18814 0.2899 -2.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18815 1 19 1 0 0 0 0 18816 1 21 1 0 0 0 0 18817 2 14 2 0 0 0 0 18818 3 23 2 0 0 0 0 18819 4 7 1 0 0 0 0 18820 4 10 1 0 0 0 0 18821 4 12 1 0 0 0 0 18822 5 11 1 0 0 0 0 18823 5 14 1 0 0 0 0 18824 6 18 1 0 0 0 0 18825 6 23 1 0 0 0 0 18826 7 8 1 0 0 0 0 18827 7 11 1 1 0 0 0 18828 8 9 1 0 0 0 0 18829 9 10 1 0 0 0 0 18830 12 13 1 0 0 0 0 18831 14 15 1 0 0 0 0 18832 15 16 2 0 0 0 0 18833 15 17 1 0 0 0 0 18834 16 18 1 0 0 0 0 18835 17 20 2 0 0 0 0 18836 18 19 2 0 0 0 0 18837 19 20 1 0 0 0 0 18838 21 22 1 0 0 0 0 18839 21 24 2 0 0 0 0 18840 22 23 1 0 0 0 0 18841 22 25 2 0 0 0 0 18842 24 26 1 0 0 0 0 18843 24 28 1 0 0 0 0 18844 25 27 1 0 0 0 0 18845 26 27 2 0 0 0 0 18846M END 18847> <Name> 18848NS-0000323 18849 18850> <CDD Number> 18851CDD-2157986 18852 18853> <Lipinski score> 188541 18855 18856$$$$ 18857 18858Generated by Molecular Materials Informatics 18859 18860 26 28 0 0 0 0 0 0 0 0999 V2000 18861 3.6824 0.3751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18862 8.8788 1.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18863 6.2804 1.8751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18864 4.9815 -1.8751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18865 4.9815 2.6251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18866 3.6824 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18867 3.6824 -2.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18868 6.2804 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18869 2.3833 -4.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18870 4.9815 -0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18871 4.9815 4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18872 3.6824 4.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18873 7.5797 2.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18874 1.0842 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18875 2.3833 -6.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18876 6.2804 4.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18877 2.3833 4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18878 3.6824 6.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18879 7.5797 4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18880 1.0842 6.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18881 1.0842 4.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18882 2.3833 7.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18883 -0.2149 -4.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18884 1.0842 -7.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18885 -0.2149 -6.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18886 -0.2149 7.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18887 1 10 2 0 0 0 0 18888 2 13 2 0 0 0 0 18889 3 5 1 0 0 0 0 18890 3 8 1 0 0 0 0 18891 3 13 1 0 0 0 0 18892 4 7 1 0 0 0 0 18893 4 10 1 0 0 0 0 18894 5 11 2 0 0 0 0 18895 6 7 1 0 0 0 0 18896 6 9 1 0 0 0 0 18897 8 10 1 0 0 0 0 18898 9 14 2 0 0 0 0 18899 9 15 1 0 0 0 0 18900 11 12 1 0 0 0 0 18901 11 16 1 0 0 0 0 18902 12 17 2 0 0 0 0 18903 12 18 1 0 0 0 0 18904 13 19 1 0 0 0 0 18905 14 23 1 0 0 0 0 18906 15 24 2 0 0 0 0 18907 16 19 2 0 0 0 0 18908 17 21 1 0 0 0 0 18909 18 22 2 0 0 0 0 18910 20 21 2 0 0 0 0 18911 20 22 1 0 0 0 0 18912 20 26 1 0 0 0 0 18913 23 25 2 0 0 0 0 18914 24 25 1 0 0 0 0 18915M END 18916> <Name> 18917NS-0000324 18918 18919> <CDD Number> 18920CDD-2157861 18921 18922> <Lipinski score> 189231 18924 18925$$$$ 18926 18927Generated by Molecular Materials Informatics 18928 18929 20 23 0 0 0 0 0 0 0 0999 V2000 18930 2.0366 -4.1637 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18931 0.5923 2.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18932 2.2231 -1.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18933 -0.0112 -2.4455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18934 -0.1418 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18935 6.4107 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18936 6.7991 2.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18937 4.3515 -0.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18938 5.6939 3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18939 3.8383 1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18940 8.5092 0.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18941 8.8974 1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18942 3.7174 -1.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18943 4.5780 -2.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18944 1.2391 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18945 1.4505 -2.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18946 1.5764 1.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18947 2.9572 1.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18948 2.8266 3.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18949 1.3649 3.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18950 1 16 2 0 0 0 0 18951 2 17 1 0 0 0 0 18952 2 20 1 0 0 0 0 18953 3 13 1 0 0 0 0 18954 3 15 1 0 0 0 0 18955 3 16 1 0 0 0 0 18956 4 5 1 0 0 0 0 18957 4 16 1 0 0 0 0 18958 5 15 2 0 0 0 0 18959 6 8 1 0 0 0 0 18960 6 9 1 0 0 0 0 18961 6 11 1 0 0 0 0 18962 7 9 1 0 0 0 0 18963 7 10 1 0 0 0 0 18964 7 12 1 0 0 0 0 18965 8 10 1 0 0 0 0 18966 8 13 1 0 0 0 0 18967 11 12 1 0 0 0 0 18968 13 14 1 6 0 0 0 18969 15 17 1 0 0 0 0 18970 17 18 2 0 0 0 0 18971 18 19 1 0 0 0 0 18972 19 20 2 0 0 0 0 18973M END 18974> <Name> 18975NS-0000325 18976 18977> <CDD Number> 18978CDD-2157987 18979 18980> <Lipinski score> 189811 18982 18983$$$$ 18984 18985Generated by Molecular Materials Informatics 18986 18987 36 40 0 0 0 0 0 0 0 0999 V2000 18988 11.2915 -1.3669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18989 3.4162 -0.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18990 6.8878 -2.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18991 2.8803 2.1711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18992 6.3519 0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 19012 8.2858 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19013 6.7482 5.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19014 2.5323 -3.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19015 4.8274 -4.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19016 2.5323 -4.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19017 10.2896 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19018 9.7537 2.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19019 10.7557 1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19020 1.2332 -2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19021 1.2332 -5.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19022 -0.0660 -3.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19023 -0.0660 -4.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19024 1 30 1 0 0 0 0 19025 2 13 2 0 0 0 0 19026 3 17 2 0 0 0 0 19027 4 8 1 0 0 0 0 19028 4 13 1 0 0 0 0 19029 5 14 1 0 0 0 0 19030 5 17 1 0 0 0 0 19031 5 18 1 0 0 0 0 19032 6 20 1 0 0 0 0 19033 6 27 1 0 0 0 0 19034 6 28 1 0 0 0 0 19035 7 28 2 0 0 0 0 19036 7 29 1 0 0 0 0 19037 8 9 1 0 0 0 0 19038 8 10 1 0 0 0 0 19039 9 12 1 0 0 0 0 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0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19084 3.1699 9.9642 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19085 0.5208 9.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19086 0.5208 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19087 3.3199 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19088 5.9179 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19089 7.2172 -10.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19090 4.6190 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19091 3.3199 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19092 5.9179 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19093 4.6190 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19094 2.0208 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19095 7.2172 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19096 2.0208 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19097 7.2172 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19098 3.3199 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19099 0.7217 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19100 2.0208 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19101 2.0208 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19102 3.3199 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19103 0.7217 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19104 8.5161 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19105 5.9179 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19106 2.0208 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19107 2.0208 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19108 0.7217 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19109 3.3199 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19110 0.7217 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19111 3.3199 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19112 2.0208 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19113 3.5208 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19114 8.5161 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19115 5.9179 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19116 1 30 1 0 0 0 0 19117 2 35 1 0 0 0 0 19118 3 35 1 0 0 0 0 19119 4 35 1 0 0 0 0 19120 5 34 1 0 0 0 0 19121 6 34 1 0 0 0 0 19122 7 34 1 0 0 0 0 19123 8 23 1 0 0 0 0 19124 9 12 1 0 0 0 0 19125 9 13 1 0 0 0 0 19126 9 16 1 0 0 0 0 19127 10 14 1 0 0 0 0 19128 10 15 1 0 0 0 0 19129 10 17 1 0 0 0 0 19130 11 36 2 0 0 0 0 19131 11 37 1 0 0 0 0 19132 12 14 1 0 0 0 0 19133 13 15 1 0 0 0 0 19134 16 18 1 0 0 0 0 19135 17 19 1 0 0 0 0 19136 18 20 2 0 0 0 0 19137 18 21 1 0 0 0 0 19138 19 26 2 0 0 0 0 19139 19 27 1 0 0 0 0 19140 20 24 1 0 0 0 0 19141 21 25 2 0 0 0 0 19142 22 24 2 0 0 0 0 19143 22 25 1 0 0 0 0 19144 22 28 1 0 0 0 0 19145 23 29 1 0 0 0 0 19146 23 34 1 0 0 0 0 19147 23 35 1 0 0 0 0 19148 26 36 1 0 0 0 0 19149 27 37 2 0 0 0 0 19150 28 30 2 0 0 0 0 19151 28 31 1 0 0 0 0 19152 29 32 2 0 0 0 0 19153 29 33 1 0 0 0 0 19154 30 32 1 0 0 0 0 19155 31 33 2 0 0 0 0 19156M END 19157> <Name> 19158NS-0000327 19159 19160> <CDD Number> 19161CDD-2157989 19162 19163> <Lipinski score> 191641 19165 19166$$$$ 19167 19168Generated by Molecular Materials Informatics 19169 19170 30 33 0 0 0 0 0 0 0 0999 V2000 19171 -1.4772 5.1573 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19172 -0.9280 3.1081 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19173 0.5721 5.7063 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19174 7.6172 -0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19175 5.0186 -0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19176 5.0186 -3.0935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19177 10.2574 1.3548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19178 3.7196 -0.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19179 6.3180 -0.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19180 5.0186 1.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19181 3.7196 -2.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19182 6.3180 -2.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19183 6.3180 2.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19184 5.0186 -4.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19185 3.7196 2.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19186 7.6172 1.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19187 6.3180 3.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19188 3.7196 -5.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19189 2.4204 1.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19190 3.7196 3.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19191 8.9162 2.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19192 7.6172 4.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19193 8.9162 3.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19194 1.1212 2.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19195 2.4204 4.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19196 1.1212 3.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19197 10.2574 4.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19198 -0.1780 4.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19199 11.6165 3.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19200 11.6165 2.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19201 1 28 1 0 0 0 0 19202 2 28 1 0 0 0 0 19203 3 28 1 0 0 0 0 19204 4 16 1 0 0 0 0 19205 5 8 1 0 0 0 0 19206 5 9 1 0 0 0 0 19207 5 10 1 0 0 0 0 19208 6 11 1 0 0 0 0 19209 6 12 1 0 0 0 0 19210 6 14 1 0 0 0 0 19211 7 21 1 0 0 0 0 19212 7 30 2 0 0 0 0 19213 8 11 1 0 0 0 0 19214 9 12 1 0 0 0 0 19215 10 13 1 0 0 0 0 19216 10 15 1 0 0 0 0 19217 13 16 2 0 0 0 0 19218 13 17 1 0 0 0 0 19219 14 18 1 0 0 0 0 19220 15 19 2 0 0 0 0 19221 15 20 1 0 0 0 0 19222 16 21 1 0 0 0 0 19223 17 22 2 0 0 0 0 19224 19 24 1 0 0 0 0 19225 20 25 2 0 0 0 0 19226 21 23 2 0 0 0 0 19227 22 23 1 0 0 0 0 19228 23 27 1 0 0 0 0 19229 24 26 2 0 0 0 0 19230 25 26 1 0 0 0 0 19231 26 28 1 0 0 0 0 19232 27 29 2 0 0 0 0 19233 29 30 1 0 0 0 0 19234M END 19235> <Name> 19236NS-0000328 19237 19238> <CDD Number> 19239CDD-1500189 19240 19241> <Lipinski score> 192421 19243 19244$$$$ 19245 19246Generated by Molecular Materials Informatics 19247 19248 38 40 0 0 0 0 0 0 0 0999 V2000 19249 -1.7589 9.2187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 19250 2.4841 4.9757 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19251 5.4807 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19252 9.8874 -0.5904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19253 13.1511 3.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19254 1.4235 3.9149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19255 3.5449 6.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19256 4.0630 -4.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19257 9.4008 1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19258 3.5449 3.9149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19259 6.6377 -4.0968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19260 5.6527 -6.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19261 7.4407 3.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19262 6.0548 3.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19263 8.8266 3.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19264 4.9941 4.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19265 10.9009 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19266 7.4407 5.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19267 8.8266 0.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19268 6.0548 0.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19269 7.4407 -0.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19270 11.6510 3.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19271 11.6510 0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19272 3.1567 2.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19273 7.6685 -1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19274 4.8005 -0.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19275 1.4235 6.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19276 6.4363 -2.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19277 4.9925 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19278 1.8117 7.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19279 -0.0255 5.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19280 0.7509 8.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19281 -1.0863 6.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19282 5.4513 -5.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19283 -0.6981 8.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19284 4.4661 -7.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19285 4.6676 -8.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19286 3.0780 -6.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19287 1 35 1 0 0 0 0 19288 2 6 2 0 0 0 0 19289 2 7 2 0 0 0 0 19290 2 10 1 0 0 0 0 19291 2 27 1 0 0 0 0 19292 3 14 1 0 0 0 0 19293 3 20 1 0 0 0 0 19294 4 19 2 0 0 0 0 19295 5 22 1 0 0 0 0 19296 8 34 2 0 0 0 0 19297 9 15 1 0 0 0 0 19298 9 17 1 0 0 0 0 19299 9 19 1 0 0 0 0 19300 10 16 1 0 0 0 0 19301 10 24 1 0 0 0 0 19302 11 28 1 0 0 0 0 19303 11 34 1 0 0 0 0 19304 12 34 1 0 0 0 0 19305 12 36 1 0 0 0 0 19306 13 14 1 0 0 0 0 19307 13 15 1 0 0 0 0 19308 13 18 1 6 0 0 0 19309 14 16 1 1 0 0 0 19310 17 22 1 0 0 0 0 19311 17 23 1 1 0 0 0 19312 19 21 1 0 0 0 0 19313 20 21 2 0 0 0 0 19314 20 26 1 0 0 0 0 19315 21 25 1 0 0 0 0 19316 25 28 2 0 0 0 0 19317 26 29 2 0 0 0 0 19318 27 30 2 0 0 0 0 19319 27 31 1 0 0 0 0 19320 28 29 1 0 0 0 0 19321 30 32 1 0 0 0 0 19322 31 33 2 0 0 0 0 19323 32 35 2 0 0 0 0 19324 33 35 1 0 0 0 0 19325 36 37 1 0 0 0 0 19326 36 38 1 0 0 0 0 19327M END 19328> <Name> 19329NS-0000329 19330 19331> <CDD Number> 19332CDD-2157848 19333 19334> <Lipinski score> 193351 19336 19337$$$$ 19338 19339Generated by Molecular Materials Informatics 19340 19341 31 35 0 0 0 0 0 0 0 0999 V2000 19342 8.6518 2.1956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19343 8.6518 5.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19344 0.7586 -3.7682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19345 3.3566 0.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19346 2.0575 2.9818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19347 3.3566 -2.2682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19348 3.3566 5.2318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19349 0.7586 5.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19350 0.0086 6.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19351 -0.7414 5.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19352 2.0575 4.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19353 3.3566 2.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19354 2.0575 -0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19355 4.6557 -0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19356 2.0575 -1.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19357 4.6557 -1.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19358 4.6557 2.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19359 4.6557 4.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19360 3.3566 -3.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19361 5.9966 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19362 5.9966 5.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19363 7.3557 2.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19364 7.3557 4.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19365 2.0575 -4.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19366 4.6557 -4.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19367 2.0575 -6.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19368 4.6557 -6.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19369 3.3566 -6.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19370 9.9537 2.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19371 8.6460 6.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19372 -0.5405 -4.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19373 1 22 1 0 0 0 0 19374 1 29 1 0 0 0 0 19375 2 23 1 0 0 0 0 19376 2 30 1 0 0 0 0 19377 3 24 1 0 0 0 0 19378 3 31 1 0 0 0 0 19379 4 12 1 0 0 0 0 19380 4 13 1 0 0 0 0 19381 4 14 1 0 0 0 0 19382 5 11 1 0 0 0 0 19383 5 12 2 0 0 0 0 19384 6 15 1 0 0 0 0 19385 6 16 1 0 0 0 0 19386 6 19 1 0 0 0 0 19387 7 11 2 0 0 0 0 19388 7 18 1 0 0 0 0 19389 8 9 1 0 0 0 0 19390 8 10 1 0 0 0 0 19391 8 11 1 0 0 0 0 19392 9 10 1 0 0 0 0 19393 12 17 1 0 0 0 0 19394 13 15 1 0 0 0 0 19395 14 16 1 0 0 0 0 19396 17 18 1 0 0 0 0 19397 17 20 2 0 0 0 0 19398 18 21 2 0 0 0 0 19399 19 24 1 0 0 0 0 19400 19 25 2 0 0 0 0 19401 20 22 1 0 0 0 0 19402 21 23 1 0 0 0 0 19403 22 23 2 0 0 0 0 19404 24 26 2 0 0 0 0 19405 25 27 1 0 0 0 0 19406 26 28 1 0 0 0 0 19407 27 28 2 0 0 0 0 19408M END 19409> <Name> 19410NS-0000330 19411 19412> <CDD Number> 19413CDD-2157990 19414 19415> <Lipinski score> 194161 19417 19418$$$$ 19419 19420Generated by Molecular Materials Informatics 19421 19422 25 28 0 0 0 0 0 0 0 0999 V2000 19423 8.7918 1.3345 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 19424 6.1933 5.8348 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 19425 7.6130 -2.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19426 7.6130 -5.1233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19427 3.5951 -0.1658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19428 0.9967 -0.1658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19429 -0.3025 -2.4160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19430 3.5951 -3.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19431 2.2959 -2.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19432 6.1933 -3.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19433 2.2959 -0.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19434 4.8943 -2.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19435 3.5951 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19436 6.1933 -4.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19437 3.5951 -4.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19438 4.8943 2.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19439 4.8943 -5.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19440 8.4884 -3.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19441 0.9967 -3.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19442 4.8943 3.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19443 6.1933 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19444 7.4927 2.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19445 6.1933 4.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19446 -0.3025 -0.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19447 7.4927 3.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19448 1 22 1 0 0 0 0 19449 2 23 1 0 0 0 0 19450 3 10 1 0 0 0 0 19451 3 18 1 0 0 0 0 19452 4 14 1 0 0 0 0 19453 4 18 1 0 0 0 0 19454 5 11 1 0 0 0 0 19455 5 13 1 0 0 0 0 19456 6 11 2 0 0 0 0 19457 6 24 1 0 0 0 0 19458 7 19 1 0 0 0 0 19459 7 24 2 0 0 0 0 19460 8 9 1 0 0 0 0 19461 8 12 2 0 0 0 0 19462 8 15 1 0 0 0 0 19463 9 11 1 0 0 0 0 19464 9 19 2 0 0 0 0 19465 10 12 1 0 0 0 0 19466 10 14 2 0 0 0 0 19467 13 16 1 0 0 0 0 19468 14 17 1 0 0 0 0 19469 15 17 2 0 0 0 0 19470 16 20 2 0 0 0 0 19471 16 21 1 0 0 0 0 19472 20 23 1 0 0 0 0 19473 21 22 2 0 0 0 0 19474 22 25 1 0 0 0 0 19475 23 25 2 0 0 0 0 19476M END 19477> <Name> 19478NS-0000331 19479 19480> <CDD Number> 19481CDD-2157991 19482 19483> <Lipinski score> 194841 19485 19486$$$$ 19487 19488Generated by Molecular Materials Informatics 19489 19490 24 26 0 0 0 0 0 0 0 0999 V2000 19491 5.7839 -0.2666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19492 1.2896 5.0218 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19493 2.6802 -4.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19494 7.1543 -2.9199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19495 5.6270 -5.0218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19496 3.1438 -0.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19497 4.5702 -2.6483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19498 2.2620 -1.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19499 1.5119 -3.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19500 1.5119 -0.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19501 0.0119 -3.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19502 0.0119 -0.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19503 -0.7382 -1.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19504 3.1438 -3.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19505 4.5702 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19506 2.6802 0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19507 5.7839 -3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19508 1.2128 1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19509 3.6838 1.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19510 0.7494 2.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19511 3.2204 3.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19512 1.7530 3.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19513 8.3678 -3.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19514 9.7383 -3.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19515 1 15 2 0 0 0 0 19516 2 22 1 0 0 0 0 19517 3 14 2 0 0 0 0 19518 4 17 1 0 0 0 0 19519 4 23 1 0 0 0 0 19520 5 17 2 0 0 0 0 19521 6 8 1 0 0 0 0 19522 6 15 1 0 0 0 0 19523 6 16 1 0 0 0 0 19524 7 14 1 0 0 0 0 19525 7 15 1 0 0 0 0 19526 7 17 1 0 0 0 0 19527 8 9 1 0 0 0 0 19528 8 10 1 0 0 0 0 19529 8 14 1 0 0 0 0 19530 9 11 1 0 0 0 0 19531 10 12 1 0 0 0 0 19532 11 13 1 0 0 0 0 19533 12 13 1 0 0 0 0 19534 16 18 2 0 0 0 0 19535 16 19 1 0 0 0 0 19536 18 20 1 0 0 0 0 19537 19 21 2 0 0 0 0 19538 20 22 2 0 0 0 0 19539 21 22 1 0 0 0 0 19540 23 24 1 0 0 0 0 19541M END 19542> <Name> 19543NS-0000332 19544 19545> <CDD Number> 19546CDD-2157992 19547 19548> <Lipinski score> 195491 19550 19551$$$$ 19552 19553Generated by Molecular Materials Informatics 19554 19555 28 30 0 0 0 0 0 0 0 0999 V2000 19556 5.0504 0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19557 5.5993 -5.2080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19558 0.4032 -5.2080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19559 0.0235 5.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19560 1.7022 -2.9580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19561 8.0552 -0.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19562 7.2524 -2.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19563 4.3004 -2.9580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19564 3.5504 0.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19565 2.6686 2.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19566 4.3004 -1.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19567 3.0870 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19568 5.5139 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19569 1.1770 1.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19570 3.2788 3.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19571 0.9053 4.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19572 0.2952 3.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19573 2.3972 4.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19574 3.0013 -3.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19575 3.0013 -5.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19576 6.9406 -1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19577 4.3004 -5.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19578 1.7022 -5.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19579 0.6337 7.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19580 4.3004 -7.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19581 1.7022 -7.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19582 3.0013 -8.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19583 -0.2479 8.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19584 1 9 1 0 0 0 0 19585 1 13 1 0 0 0 0 19586 2 22 1 0 0 0 0 19587 3 23 1 0 0 0 0 19588 4 16 1 0 0 0 0 19589 4 24 1 0 0 0 0 19590 5 19 2 0 0 0 0 19591 6 21 1 0 0 0 0 19592 7 21 2 0 0 0 0 19593 8 11 1 0 0 0 0 19594 8 19 1 0 0 0 0 19595 9 10 1 0 0 0 0 19596 9 12 2 0 0 0 0 19597 10 14 2 0 0 0 0 19598 10 15 1 0 0 0 0 19599 11 12 1 0 0 0 0 19600 11 13 2 0 0 0 0 19601 13 21 1 0 0 0 0 19602 14 17 1 0 0 0 0 19603 15 18 2 0 0 0 0 19604 16 17 2 0 0 0 0 19605 16 18 1 0 0 0 0 19606 19 20 1 0 0 0 0 19607 20 22 2 0 0 0 0 19608 20 23 1 0 0 0 0 19609 22 25 1 0 0 0 0 19610 23 26 2 0 0 0 0 19611 24 28 1 0 0 0 0 19612 25 27 2 0 0 0 0 19613 26 27 1 0 0 0 0 19614M END 19615> <Name> 19616NS-0000333 19617 19618> <CDD Number> 19619CDD-1434830 19620 19621> <Lipinski score> 196221 19623 19624$$$$ 19625 19626Generated by Molecular Materials Informatics 19627 19628 20 21 0 0 0 0 0 0 0 0999 V2000 19629 -0.9806 2.7907 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19630 10.7110 -0.9592 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19631 10.1619 1.0898 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19632 8.6619 -1.5083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19633 6.8139 -0.2093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19634 4.2157 -3.2093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19635 4.2157 -0.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19636 2.9167 0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19637 5.5147 0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19638 5.5147 2.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19639 2.9167 2.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19640 1.6176 -0.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19641 8.1130 0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19642 6.8139 2.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19643 8.1130 2.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19644 1.6176 2.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19645 0.3185 0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19646 4.2157 -1.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19647 0.3185 2.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19648 9.4119 -0.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19649 1 19 1 0 0 0 0 19650 2 20 1 0 0 0 0 19651 3 20 1 0 0 0 0 19652 4 20 1 0 0 0 0 19653 5 9 2 0 0 0 0 19654 5 13 1 0 0 0 0 19655 6 18 3 0 0 0 0 19656 7 8 1 0 0 0 0 19657 7 9 1 0 0 0 0 19658 7 18 1 0 0 0 0 19659 8 11 2 0 0 0 0 19660 8 12 1 0 0 0 0 19661 9 10 1 0 0 0 0 19662 10 14 2 0 0 0 0 19663 11 16 1 0 0 0 0 19664 12 17 2 0 0 0 0 19665 13 15 2 0 0 0 0 19666 13 20 1 0 0 0 0 19667 14 15 1 0 0 0 0 19668 16 19 2 0 0 0 0 19669 17 19 1 0 0 0 0 19670M END 19671> <Name> 19672NS-0000334 19673 19674> <CDD Number> 19675CDD-2157993 19676 19677> <Lipinski score> 196781 19679 19680$$$$ 19681 19682Generated by Molecular Materials Informatics 19683 19684 28 31 0 0 0 0 0 0 0 0999 V2000 19685 9.9590 1.2269 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19686 9.8441 -0.8915 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19687 7.8405 1.3416 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19688 2.3842 1.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19689 2.2306 2.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19690 5.0072 -3.4842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19691 7.7258 -3.1913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19692 8.6013 -1.9841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19693 1.0078 -2.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19694 2.3670 -3.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19695 1.0078 -1.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19696 3.7080 -1.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19697 5.0072 -0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19698 3.7080 -2.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19699 2.3670 -0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19700 6.3062 -1.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19701 -0.4925 -2.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19702 0.2626 -4.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19703 6.3062 -2.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19704 5.0072 1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19705 7.7258 -0.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19706 3.7080 1.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19707 6.3062 1.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19708 8.8424 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19709 3.7080 3.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19710 6.3062 3.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19711 5.0072 4.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19712 1.7176 3.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19713 1 24 1 0 0 0 0 19714 2 24 1 0 0 0 0 19715 3 24 1 0 0 0 0 19716 4 15 2 0 0 0 0 19717 5 22 1 0 0 0 0 19718 5 28 1 0 0 0 0 19719 6 14 1 0 0 0 0 19720 6 19 2 0 0 0 0 19721 7 8 1 0 0 0 0 19722 7 19 1 0 0 0 0 19723 8 21 1 0 0 0 0 19724 9 10 1 0 0 0 0 19725 9 11 1 0 0 0 0 19726 9 17 1 0 0 0 0 19727 9 18 1 0 0 0 0 19728 10 14 1 0 0 0 0 19729 11 15 1 0 0 0 0 19730 12 13 1 0 0 0 0 19731 12 14 2 0 0 0 0 19732 12 15 1 0 0 0 0 19733 13 16 1 0 0 0 0 19734 13 20 1 0 0 0 0 19735 16 19 1 0 0 0 0 19736 16 21 2 0 0 0 0 19737 20 22 1 0 0 0 0 19738 20 23 2 0 0 0 0 19739 21 24 1 0 0 0 0 19740 22 25 2 0 0 0 0 19741 23 26 1 0 0 0 0 19742 25 27 1 0 0 0 0 19743 26 27 2 0 0 0 0 19744M END 19745> <Name> 19746NS-0000335 19747 19748> <CDD Number> 19749CDD-2157994 19750 19751> <Lipinski score> 197521 19753 19754$$$$ 19755 19756Generated by Molecular Materials Informatics 19757 19758 28 31 0 0 0 0 0 0 0 0999 V2000 19759 10.9469 -1.7572 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19760 -1.0838 -1.7985 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19761 10.9467 -3.2574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19762 12.3477 2.8803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19763 4.8622 1.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19764 10.1968 1.5287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19765 4.0868 -0.7828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19766 9.2615 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19767 9.5953 -1.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19768 12.2983 -1.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19769 12.6321 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19770 7.7757 0.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19771 6.6221 -0.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19772 11.6968 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19773 8.4663 -2.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19774 6.9696 -1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19775 9.5459 2.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19776 2.6551 -0.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19777 5.1904 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19778 13.4271 -2.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19779 14.1179 0.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19780 1.5517 -1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19781 14.9238 -1.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19782 15.2715 -0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19783 0.1197 -0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19784 -0.3594 0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19785 -1.8595 0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19786 -2.3072 -0.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19787 1 3 2 0 0 0 0 19788 1 9 1 0 0 0 0 19789 1 10 1 0 0 0 0 19790 2 25 1 0 0 0 0 19791 2 28 1 0 0 0 0 19792 4 14 2 0 0 0 0 19793 5 19 2 0 0 0 0 19794 6 8 1 0 0 0 0 19795 6 14 1 0 0 0 0 19796 6 17 1 0 0 0 0 19797 7 18 1 0 0 0 0 19798 7 19 1 0 0 0 0 19799 8 9 2 0 0 0 0 19800 8 12 1 0 0 0 0 19801 9 15 1 0 0 0 0 19802 10 11 1 0 0 0 0 19803 10 20 2 0 0 0 0 19804 11 14 1 0 0 0 0 19805 11 21 2 0 0 0 0 19806 12 13 2 0 0 0 0 19807 13 16 1 0 0 0 0 19808 13 19 1 0 0 0 0 19809 15 16 2 0 0 0 0 19810 18 22 1 0 0 0 0 19811 20 23 1 0 0 0 0 19812 21 24 1 0 0 0 0 19813 22 25 1 0 0 0 0 19814 23 24 2 0 0 0 0 19815 25 26 2 0 0 0 0 19816 26 27 1 0 0 0 0 19817 27 28 2 0 0 0 0 19818M END 19819> <Name> 19820NS-0000336 19821 19822> <CDD Number> 19823CDD-2157995 19824 19825> <Lipinski score> 198261 19827 19828$$$$ 19829 19830Generated by Molecular Materials Informatics 19831 19832 32 35 0 0 0 0 0 0 0 0999 V2000 19833 9.4256 1.1015 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19834 12.4434 1.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19835 16.2159 -2.8190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19836 19.2338 -2.8190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19837 12.4434 -1.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19838 5.6083 1.8558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19839 4.3015 -0.4074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19840 7.0360 2.3158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19841 7.0360 -0.1130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19842 16.9704 -4.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19843 16.9704 -1.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19844 18.4793 -4.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19845 18.4793 -1.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19846 14.7070 -2.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19847 13.9524 -1.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19848 2.9945 1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19849 1.6878 2.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19850 4.3015 2.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19851 11.6890 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19852 2.9945 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19853 0.3810 1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19854 5.6083 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19855 10.1801 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19856 4.3015 4.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19857 1.6878 -0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19858 7.9167 1.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19859 -0.9258 2.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19860 0.3810 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19861 -2.2326 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19862 -2.2326 1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19863 -0.9258 -0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19864 -3.5395 -0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19865 1 23 1 0 0 0 0 19866 1 26 1 0 0 0 0 19867 2 19 2 0 0 0 0 19868 3 10 1 0 0 0 0 19869 3 11 1 0 0 0 0 19870 3 14 1 0 0 0 0 19871 4 12 1 0 0 0 0 19872 4 13 1 0 0 0 0 19873 5 15 1 0 0 0 0 19874 5 19 1 0 0 0 0 19875 6 8 1 0 0 0 0 19876 6 18 1 0 0 0 0 19877 6 22 1 0 0 0 0 19878 7 20 2 0 0 0 0 19879 7 22 1 0 0 0 0 19880 8 26 2 0 0 0 0 19881 9 22 2 0 0 0 0 19882 9 26 1 0 0 0 0 19883 10 12 1 0 0 0 0 19884 11 13 1 0 0 0 0 19885 14 15 1 0 0 0 0 19886 16 17 1 0 0 0 0 19887 16 18 2 0 0 0 0 19888 16 20 1 0 0 0 0 19889 17 21 1 0 0 0 0 19890 18 24 1 0 0 0 0 19891 19 23 1 0 0 0 0 19892 20 25 1 0 0 0 0 19893 21 27 2 0 0 0 0 19894 21 28 1 0 0 0 0 19895 27 30 1 0 0 0 0 19896 28 31 2 0 0 0 0 19897 29 30 2 0 0 0 0 19898 29 31 1 0 0 0 0 19899 29 32 1 0 0 0 0 19900M END 19901> <Name> 19902NS-0000337 19903 19904> <CDD Number> 19905CDD-2157996 19906 19907> <Lipinski score> 199080 19909 19910$$$$ 19911 19912Generated by Molecular Materials Informatics 19913 19914 22 24 0 0 0 0 0 0 0 0999 V2000 19915 1.7456 -2.3953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19916 1.7456 3.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19917 12.2369 -0.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19918 10.9467 1.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19919 4.3856 -0.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19920 8.3427 -0.1864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19921 -0.8525 -0.8953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19922 3.0446 1.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19923 3.0446 -0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19924 5.7446 -0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19925 4.3856 2.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19926 1.7456 -0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19927 5.7446 1.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19928 1.7456 2.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19929 7.0407 -0.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19930 0.4466 -0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19931 0.4466 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4.3437 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20147 3.0448 -1.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20148 10.8810 -1.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20149 3.0448 1.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20150 1.7457 -0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20151 10.8810 1.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20152 12.2401 -0.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20153 12.2401 0.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20154 1 4 2 0 0 0 0 20155 1 5 2 0 0 0 0 20156 1 7 1 0 0 0 0 20157 1 15 1 0 0 0 0 20158 2 11 2 0 0 0 0 20159 3 14 2 0 0 0 0 20160 6 9 1 0 0 0 0 20161 6 12 1 0 0 0 0 20162 8 10 1 0 0 0 0 20163 8 11 1 0 0 0 0 20164 8 18 2 0 0 0 0 20165 9 11 1 0 0 0 0 20166 9 13 2 0 0 0 0 20167 10 14 1 0 0 0 0 20168 10 21 2 0 0 0 0 20169 12 16 2 0 0 0 0 20170 12 17 1 0 0 0 0 20171 13 14 1 0 0 0 0 20172 15 19 2 0 0 0 0 20173 15 20 1 0 0 0 0 20174 16 19 1 0 0 0 0 20175 17 20 2 0 0 0 0 20176 18 22 1 0 0 0 0 20177 21 23 1 0 0 0 0 20178 22 23 2 0 0 0 0 20179M END 20180> <Name> 20181NS-0000341 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8 1 0 0 0 0 21151 4 12 1 0 0 0 0 21152 5 19 1 0 0 0 0 21153 5 26 2 0 0 0 0 21154 6 7 1 0 0 0 0 21155 6 8 1 0 0 0 0 21156 9 10 1 0 0 0 0 21157 9 14 1 0 0 0 0 21158 9 20 2 0 0 0 0 21159 10 17 2 0 0 0 0 21160 10 18 1 0 0 0 0 21161 11 12 1 0 0 0 0 21162 11 21 2 0 0 0 0 21163 11 22 1 0 0 0 0 21164 13 14 2 0 0 0 0 21165 13 19 1 0 0 0 0 21166 13 24 1 0 0 0 0 21167 17 21 1 0 0 0 0 21168 18 22 2 0 0 0 0 21169 19 23 2 0 0 0 0 21170 20 23 1 0 0 0 0 21171 24 25 2 0 0 0 0 21172 25 26 1 0 0 0 0 21173M END 21174> <Name> 21175NS-0000354 21176 21177> <CDD Number> 21178CDD-2157881 21179 21180> <Lipinski score> 211811 21182 21183$$$$ 21184 21185Generated by Molecular Materials Informatics 21186 21187 20 22 0 0 0 0 0 0 0 0999 V2000 21188 2.2176 -2.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21189 3.5170 -4.5331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21190 2.2176 -5.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21191 1.8294 -6.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21192 0.7688 -4.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21193 0.3804 -6.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21194 3.5170 -3.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21195 4.8160 -2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21196 4.8160 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21197 3.5170 -0.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21198 6.1152 -0.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21199 4.8160 2.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21200 3.5170 1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21201 6.1152 1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21202 4.8160 3.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21203 3.5170 4.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21204 6.1152 4.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21205 3.5170 5.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21206 6.1152 5.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21207 4.8160 6.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21208 1 7 2 0 0 0 0 21209 2 3 1 0 0 0 0 21210 2 7 1 0 0 0 0 21211 3 4 1 0 0 0 0 21212 3 5 1 0 0 0 0 21213 4 6 1 0 0 0 0 21214 5 6 1 0 0 0 0 21215 7 8 1 0 0 0 0 21216 8 9 1 0 0 0 0 21217 9 10 2 0 0 0 0 21218 9 11 1 0 0 0 0 21219 10 13 1 0 0 0 0 21220 11 14 2 0 0 0 0 21221 12 13 2 0 0 0 0 21222 12 14 1 0 0 0 0 21223 12 15 1 0 0 0 0 21224 15 16 2 0 0 0 0 21225 15 17 1 0 0 0 0 21226 16 18 1 0 0 0 0 21227 17 19 2 0 0 0 0 21228 18 20 2 0 0 0 0 21229 19 20 1 0 0 0 0 21230M END 21231> <Name> 21232NS-0000355 21233 21234> <CDD Number> 21235CDD-2158009 21236 21237> <Lipinski score> 212381 21239 21240$$$$ 21241 21242Generated by Molecular Materials Informatics 21243 21244 18 19 0 0 0 0 0 0 0 0999 V2000 21245 4.8215 2.5546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21246 3.3235 5.4947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21247 6.3197 5.4947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21248 3.8956 7.2558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21249 5.7473 7.2558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21250 3.2180 -5.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21251 3.2180 -3.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21252 3.2180 -0.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21253 3.2180 1.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21254 4.8215 -3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21255 1.6142 -3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21256 1.6142 -6.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21257 4.8215 -6.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21258 4.8215 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21259 1.6142 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21260 4.8215 4.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21261 1.5622 4.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21262 0.1860 6.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21263 1 9 1 0 0 0 0 21264 1 16 1 0 0 0 0 21265 2 4 1 0 0 0 0 21266 2 16 1 0 0 0 0 21267 2 17 1 0 0 0 0 21268 3 5 1 0 0 0 0 21269 3 16 2 0 0 0 0 21270 4 5 2 0 0 0 0 21271 6 7 1 0 0 0 0 21272 6 12 1 0 0 0 0 21273 6 13 1 0 0 0 0 21274 7 10 2 0 0 0 0 21275 7 11 1 0 0 0 0 21276 8 9 1 0 0 0 0 21277 8 14 2 0 0 0 0 21278 8 15 1 0 0 0 0 21279 10 14 1 0 0 0 0 21280 11 15 2 0 0 0 0 21281 17 18 1 0 0 0 0 21282M END 21283> <Name> 21284NS-0000356 21285 21286> <CDD Number> 21287CDD-450492 21288 21289> <Lipinski score> 212901 21291 21292$$$$ 21293 21294Generated by Molecular Materials Informatics 21295 21296 32 36 0 0 0 0 0 0 0 0999 V2000 21297 9.1012 1.9486 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21298 3.7254 -1.8566 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21299 -1.5913 0.8506 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 21300 11.3513 5.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21301 4.6009 -5.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21302 10.4002 1.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21303 7.8021 2.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21304 4.1916 1.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21305 9.8513 3.2477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21306 6.1010 -3.2477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21307 4.6009 -0.6495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21308 6.8512 -1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21309 11.3513 3.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21310 9.1012 4.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21311 8.3512 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21312 4.6009 -3.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21313 6.8512 -4.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21314 6.1010 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21315 6.8512 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21316 9.8513 5.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21317 12.1013 4.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21318 6.1010 -5.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21319 3.8509 -4.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21320 8.3512 -1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21321 9.1012 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21322 3.7254 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21323 2.3061 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21324 2.3061 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21325 1.0070 0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21326 1.0070 -2.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21327 -0.2922 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21328 -0.2922 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21329 1 6 2 0 0 0 0 21330 1 7 2 0 0 0 0 21331 1 9 1 0 0 0 0 21332 1 15 1 0 0 0 0 21333 2 11 1 0 0 0 0 21334 2 28 1 0 0 0 0 21335 3 31 1 0 0 0 0 21336 4 20 1 0 0 0 0 21337 4 21 1 0 0 0 0 21338 5 22 1 0 0 0 0 21339 5 23 1 0 0 0 0 21340 8 26 2 0 0 0 0 21341 9 13 1 0 0 0 0 21342 9 14 1 0 0 0 0 21343 10 12 1 0 0 0 0 21344 10 16 1 0 0 0 0 21345 10 17 1 0 0 0 0 21346 11 18 1 0 0 0 0 21347 11 26 1 0 0 0 0 21348 12 18 2 0 0 0 0 21349 12 24 1 0 0 0 0 21350 13 21 1 0 0 0 0 21351 14 20 1 0 0 0 0 21352 15 19 2 0 0 0 0 21353 15 25 1 0 0 0 0 21354 16 23 1 0 0 0 0 21355 17 22 1 0 0 0 0 21356 18 19 1 0 0 0 0 21357 24 25 2 0 0 0 0 21358 26 27 1 0 0 0 0 21359 27 28 2 0 0 0 0 21360 27 29 1 0 0 0 0 21361 28 30 1 0 0 0 0 21362 29 31 2 0 0 0 0 21363 30 32 2 0 0 0 0 21364 31 32 1 0 0 0 0 21365M END 21366> <Name> 21367NS-0000357 21368 21369> <CDD Number> 21370CDD-2158010 21371 21372> <Lipinski score> 213731 21374 21375$$$$ 21376 21377Generated by Molecular Materials Informatics 21378 21379 20 21 0 0 0 0 0 0 0 0999 V2000 21380 1.3765 5.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21381 2.6756 -5.7163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21382 5.2738 -1.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21383 7.8720 -5.7163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21384 5.2738 -5.7163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21385 6.5727 -3.4663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21386 1.3765 1.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21387 3.9747 -3.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21388 1.3765 -0.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21389 2.6756 -2.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21390 0.0774 1.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21391 2.6756 1.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21392 5.2738 -2.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21393 3.9747 -4.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21394 2.6756 -1.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21395 1.3765 4.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21396 0.0774 3.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21397 2.6756 3.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21398 6.5727 -4.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21399 0.0774 6.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21400 1 16 1 0 0 0 0 21401 1 20 1 0 0 0 0 21402 2 14 2 0 0 0 0 21403 3 13 2 0 0 0 0 21404 4 19 2 0 0 0 0 21405 5 14 1 0 0 0 0 21406 5 19 1 0 0 0 0 21407 6 13 1 0 0 0 0 21408 6 19 1 0 0 0 0 21409 7 9 1 0 0 0 0 21410 7 11 2 0 0 0 0 21411 7 12 1 0 0 0 0 21412 8 10 2 0 0 0 0 21413 8 13 1 0 0 0 0 21414 8 14 1 0 0 0 0 21415 9 15 2 0 0 0 0 21416 10 15 1 0 0 0 0 21417 11 17 1 0 0 0 0 21418 12 18 2 0 0 0 0 21419 16 17 2 0 0 0 0 21420 16 18 1 0 0 0 0 21421M END 21422> <Name> 21423NS-0000358 21424 21425> <CDD Number> 21426CDD-695662 21427 21428> <Lipinski score> 214290 21430 21431$$$$ 21432 21433Generated by Molecular Materials Informatics 21434 21435 28 30 0 0 0 0 0 0 0 0999 V2000 21436 9.7044 -3.2991 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 21437 3.2089 -7.0494 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 21438 5.2581 -7.5983 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 21439 3.7580 -5.0002 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 21440 -0.6885 2.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21441 -0.6029 5.8331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21442 4.5080 -1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21443 4.5080 1.2011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21444 1.9098 2.7014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21445 7.1063 -1.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21446 4.5080 2.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21447 3.2089 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21448 3.2089 3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21449 1.9098 1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21450 5.8070 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21451 0.6106 3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21452 5.8070 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21453 0.6106 4.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21454 7.1063 -3.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21455 1.8241 5.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21456 5.8070 -4.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21457 8.4055 -4.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21458 1.3606 7.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21459 5.8070 -5.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21460 -0.1394 7.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21461 8.4055 -5.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21462 7.1063 -6.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21463 4.5080 -6.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21464 1 22 1 0 0 0 0 21465 2 28 1 0 0 0 0 21466 3 28 1 0 0 0 0 21467 4 28 1 0 0 0 0 21468 5 16 2 0 0 0 0 21469 6 18 1 0 0 0 0 21470 6 25 1 0 0 0 0 21471 7 17 2 0 0 0 0 21472 8 11 1 0 0 0 0 21473 8 12 1 0 0 0 0 21474 8 15 1 0 0 0 0 21475 9 13 1 0 0 0 0 21476 9 14 1 0 0 0 0 21477 9 16 1 0 0 0 0 21478 10 17 1 0 0 0 0 21479 10 19 1 0 0 0 0 21480 11 13 1 0 0 0 0 21481 12 14 1 0 0 0 0 21482 15 17 1 0 0 0 0 21483 16 18 1 0 0 0 0 21484 18 20 2 0 0 0 0 21485 19 21 1 0 0 0 0 21486 19 22 2 0 0 0 0 21487 20 23 1 0 0 0 0 21488 21 24 2 0 0 0 0 21489 22 26 1 0 0 0 0 21490 23 25 2 0 0 0 0 21491 24 27 1 0 0 0 0 21492 24 28 1 0 0 0 0 21493 26 27 2 0 0 0 0 21494M END 21495> <Name> 21496NS-0000359 21497 21498> <CDD Number> 21499CDD-172957 21500 21501> <Lipinski score> 215021 21503 21504$$$$ 21505 21506Generated by Molecular Materials Informatics 21507 21508 25 27 0 0 0 0 0 0 0 0999 V2000 21509 3.5260 6.9110 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 21510 6.1242 -2.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21511 7.4236 3.1606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21512 6.1242 0.9104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21513 3.5260 -3.5899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21514 3.5260 0.9104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21515 2.2268 3.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21516 3.5260 -2.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21517 2.2268 -4.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21518 4.8252 -1.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21519 2.2268 -1.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21520 0.9277 -3.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21521 2.2268 -5.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21522 -0.3715 -4.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21523 0.9277 -6.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21524 4.8252 0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21525 2.2268 0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21526 -0.3715 -5.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21527 3.5260 2.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21528 4.8252 3.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21529 4.8252 4.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21530 2.2268 4.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21531 6.1242 2.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21532 3.5260 5.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21533 8.7228 2.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21534 1 24 1 0 0 0 0 21535 2 10 1 0 0 0 0 21536 3 23 1 0 0 0 0 21537 3 25 1 0 0 0 0 21538 4 23 2 0 0 0 0 21539 5 8 1 0 0 0 0 21540 5 9 1 0 0 0 0 21541 6 16 1 0 0 0 0 21542 6 17 1 0 0 0 0 21543 6 19 1 0 0 0 0 21544 7 19 1 0 0 0 0 21545 7 22 2 0 0 0 0 21546 8 10 1 0 0 0 0 21547 8 11 1 0 0 0 0 21548 9 12 1 0 0 0 0 21549 9 13 1 0 0 0 0 21550 10 16 1 0 0 0 0 21551 11 17 1 0 0 0 0 21552 12 14 1 0 0 0 0 21553 13 15 1 0 0 0 0 21554 14 18 1 0 0 0 0 21555 15 18 1 0 0 0 0 21556 19 20 2 0 0 0 0 21557 20 21 1 0 0 0 0 21558 20 23 1 0 0 0 0 21559 21 24 2 0 0 0 0 21560 22 24 1 0 0 0 0 21561M END 21562> <Name> 21563NS-0000360 21564 21565> <CDD Number> 21566CDD-2158011 21567 21568> <Lipinski score> 215691 21570 21571$$$$ 21572 21573Generated by Molecular Materials Informatics 21574 21575 19 21 0 0 0 0 0 0 0 0999 V2000 21576 3.7308 -0.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21577 1.3037 -0.7297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21578 4.1490 -3.3700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21579 0.0038 -4.5835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21580 3.8163 2.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21581 2.5173 1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21582 3.8163 3.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21583 2.5173 0.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21584 1.2182 2.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21585 5.1572 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21586 2.5173 4.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21587 5.1572 4.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21588 1.2182 3.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21589 6.5163 2.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21590 3.2673 -2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21591 6.5163 3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21592 1.7673 -2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21593 3.5388 -4.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21594 0.8855 -3.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21595 1 8 1 0 0 0 0 21596 1 15 1 0 0 0 0 21597 2 8 2 0 0 0 0 21598 2 17 1 0 0 0 0 21599 3 15 1 0 0 0 0 21600 3 18 1 0 0 0 0 21601 4 19 3 0 0 0 0 21602 5 6 1 0 0 0 0 21603 5 7 1 0 0 0 0 21604 5 10 2 0 0 0 0 21605 6 8 1 0 0 0 0 21606 6 9 2 0 0 0 0 21607 7 11 1 0 0 0 0 21608 7 12 2 0 0 0 0 21609 9 13 1 0 0 0 0 21610 10 14 1 0 0 0 0 21611 11 13 2 0 0 0 0 21612 12 16 1 0 0 0 0 21613 14 16 2 0 0 0 0 21614 15 17 2 0 0 0 0 21615 17 19 1 0 0 0 0 21616M END 21617> <Name> 21618NS-0000361 21619 21620> <CDD Number> 21621CDD-154315 21622 21623> <Lipinski score> 216241 21625 21626$$$$ 21627 21628Generated by Molecular Materials Informatics 21629 21630 28 30 0 0 0 0 0 0 0 0999 V2000 21631 1.8417 5.2367 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21632 1.0916 -3.0725 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21633 1.8417 9.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21634 3.3420 5.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21635 0.3416 5.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21636 1.3714 -5.8132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21637 1.8417 6.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21638 3.4736 -4.2862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21639 3.0554 -1.6456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21640 3.1409 7.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21641 0.5427 7.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21642 0.5427 8.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21643 3.1409 8.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21644 1.8417 3.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21645 3.7451 -6.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21646 3.1350 -8.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21647 5.2372 -6.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21648 0.5427 2.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21649 3.1409 2.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21650 2.8634 -5.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21651 1.8417 0.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21652 0.5427 1.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21653 3.1409 1.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21654 6.1187 -7.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21655 4.0167 -9.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21656 1.8417 -0.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21657 2.5919 -3.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21658 0.6281 -1.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21659 1 4 2 0 0 0 0 21660 1 5 2 0 0 0 0 21661 1 7 1 0 0 0 0 21662 1 14 1 0 0 0 0 21663 2 27 1 0 0 0 0 21664 2 28 1 0 0 0 0 21665 3 12 1 0 0 0 0 21666 3 13 1 0 0 0 0 21667 6 20 2 0 0 0 0 21668 7 10 1 0 0 0 0 21669 7 11 1 0 0 0 0 21670 8 20 1 0 0 0 0 21671 8 27 1 0 0 0 0 21672 9 26 1 0 0 0 0 21673 9 27 2 0 0 0 0 21674 10 13 1 0 0 0 0 21675 11 12 1 0 0 0 0 21676 14 18 2 0 0 0 0 21677 14 19 1 0 0 0 0 21678 15 16 1 0 0 0 0 21679 15 17 1 0 0 0 0 21680 15 20 1 0 0 0 0 21681 16 25 1 0 0 0 0 21682 17 24 1 0 0 0 0 21683 18 22 1 0 0 0 0 21684 19 23 2 0 0 0 0 21685 21 22 2 0 0 0 0 21686 21 23 1 0 0 0 0 21687 21 26 1 0 0 0 0 21688 26 28 2 0 0 0 0 21689M END 21690> <Name> 21691NS-0000362 21692 21693> <CDD Number> 21694CDD-2158012 21695 21696> <Lipinski score> 216971 21698 21699$$$$ 21700 21701Generated by Molecular Materials Informatics 21702 21703 29 31 0 0 0 0 0 0 0 0999 V2000 21704 1.2536 -2.4151 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 21705 8.7006 3.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21706 3.4500 4.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21707 6.4502 4.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21708 1.2536 -5.4153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21709 6.4502 -0.9148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21710 6.4502 2.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21711 5.1512 1.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21712 7.7494 1.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21713 7.7494 -0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21714 5.1512 -0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21715 5.7002 3.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21716 7.2003 3.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21717 6.4502 -2.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21718 4.2000 3.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21719 5.1512 -3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21720 9.4506 4.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21721 3.8520 -2.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21722 5.1512 -4.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21723 1.9499 4.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21724 10.9507 4.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21725 2.5526 -3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21726 3.8520 -5.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21727 2.5526 -4.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21728 1.1998 5.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21729 1.1998 3.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21730 -0.3005 5.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21731 -0.3005 3.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21732 -1.0505 4.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21733 1 22 1 0 0 0 0 21734 2 13 1 0 0 0 0 21735 2 17 1 0 0 0 0 21736 3 15 1 0 0 0 0 21737 3 20 1 0 0 0 0 21738 4 13 2 0 0 0 0 21739 5 24 1 0 0 0 0 21740 6 10 1 0 0 0 0 21741 6 11 1 0 0 0 0 21742 6 14 1 0 0 0 0 21743 7 8 1 0 0 0 0 21744 7 9 1 0 0 0 0 21745 7 12 1 0 0 0 0 21746 7 13 1 0 0 0 0 21747 8 11 1 0 0 0 0 21748 9 10 1 0 0 0 0 21749 12 15 1 0 0 0 0 21750 14 16 1 0 0 0 0 21751 16 18 2 0 0 0 0 21752 16 19 1 0 0 0 0 21753 17 21 1 0 0 0 0 21754 18 22 1 0 0 0 0 21755 19 23 2 0 0 0 0 21756 20 25 2 0 0 0 0 21757 20 26 1 0 0 0 0 21758 22 24 2 0 0 0 0 21759 23 24 1 0 0 0 0 21760 25 27 1 0 0 0 0 21761 26 28 2 0 0 0 0 21762 27 29 2 0 0 0 0 21763 28 29 1 0 0 0 0 21764M END 21765> <Name> 21766NS-0000363 21767 21768> <CDD Number> 21769CDD-537079 21770 21771> <Lipinski score> 217721 21773 21774$$$$ 21775 21776Generated by Molecular Materials Informatics 21777 21778 30 32 0 0 0 0 0 0 0 0999 V2000 21779 3.9468 7.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21780 1.3485 5.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21781 6.5452 -1.9603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21782 9.3001 -3.4522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21783 7.8444 0.2899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21784 10.7677 -3.7640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21785 6.5452 2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21786 6.5452 1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21787 5.2458 3.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21788 8.1855 -4.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21789 9.1434 -1.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21790 8.4974 -5.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21791 5.2458 4.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21792 7.8444 -1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21793 3.9468 2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21794 3.9468 5.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21795 2.6477 4.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21796 10.5141 -1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21797 7.3826 -6.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21798 2.6477 3.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21799 9.9240 -6.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21800 7.6944 -8.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21801 11.5178 -2.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21802 10.2360 -7.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21803 9.1210 -8.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21804 6.5796 -9.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21805 5.2458 7.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21806 0.0493 4.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21807 5.2458 9.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21808 -1.2499 5.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21809 1 16 1 0 0 0 0 21810 1 27 1 0 0 0 0 21811 2 17 1 0 0 0 0 21812 2 28 1 0 0 0 0 21813 3 14 2 0 0 0 0 21814 4 6 1 0 0 0 0 21815 4 10 1 0 0 0 0 21816 4 11 1 0 0 0 0 21817 5 8 1 0 0 0 0 21818 5 14 1 0 0 0 0 21819 6 23 2 0 0 0 0 21820 7 8 1 0 0 0 0 21821 7 9 1 0 0 0 0 21822 9 13 2 0 0 0 0 21823 9 15 1 0 0 0 0 21824 10 12 1 0 0 0 0 21825 11 14 1 0 0 0 0 21826 11 18 2 0 0 0 0 21827 12 19 1 0 0 0 0 21828 12 21 2 0 0 0 0 21829 13 16 1 0 0 0 0 21830 15 20 2 0 0 0 0 21831 16 17 2 0 0 0 0 21832 17 20 1 0 0 0 0 21833 18 23 1 0 0 0 0 21834 19 22 2 0 0 0 0 21835 21 24 1 0 0 0 0 21836 22 25 1 0 0 0 0 21837 22 26 1 0 0 0 0 21838 24 25 2 0 0 0 0 21839 27 29 1 0 0 0 0 21840 28 30 1 0 0 0 0 21841M END 21842> <Name> 21843NS-0000364 21844 21845> <CDD Number> 21846CDD-2158013 21847 21848> <Lipinski score> 218491 21850 21851$$$$ 21852 21853Generated by Molecular Materials Informatics 21854 21855 27 29 0 0 0 0 0 0 0 0999 V2000 21856 9.4119 4.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21857 4.2157 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21858 8.1130 2.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21859 2.9166 -1.8751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21860 5.5146 2.6251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21861 4.2157 -1.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21862 5.5146 1.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21863 4.2157 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21864 1.6175 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21865 6.8139 4.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21866 5.5146 -1.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21867 6.8139 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21868 2.9166 -3.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21869 0.3184 -6.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21870 1.6175 -5.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21871 6.8139 3.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21872 6.8139 -1.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21873 0.3184 -3.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21874 8.1130 5.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21875 -0.9807 -5.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21876 5.5146 5.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21877 -0.9807 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21878 0.3184 -7.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21879 8.1130 7.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21880 5.5146 7.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21881 6.8139 7.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21882 10.7110 5.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21883 1 19 1 0 0 0 0 21884 1 27 1 0 0 0 0 21885 2 13 2 0 0 0 0 21886 3 16 2 0 0 0 0 21887 4 6 1 0 0 0 0 21888 4 13 1 0 0 0 0 21889 5 7 1 0 0 0 0 21890 5 16 1 0 0 0 0 21891 6 8 2 0 0 0 0 21892 6 11 1 0 0 0 0 21893 7 8 1 0 0 0 0 21894 7 12 2 0 0 0 0 21895 9 13 1 0 0 0 0 21896 9 15 1 0 0 0 0 21897 9 18 2 0 0 0 0 21898 10 16 1 0 0 0 0 21899 10 19 1 0 0 0 0 21900 10 21 2 0 0 0 0 21901 11 17 2 0 0 0 0 21902 12 17 1 0 0 0 0 21903 14 15 2 0 0 0 0 21904 14 20 1 0 0 0 0 21905 14 23 1 0 0 0 0 21906 18 22 1 0 0 0 0 21907 19 24 2 0 0 0 0 21908 20 22 2 0 0 0 0 21909 21 25 1 0 0 0 0 21910 24 26 1 0 0 0 0 21911 25 26 2 0 0 0 0 21912M END 21913> <Name> 21914NS-0000365 21915 21916> <CDD Number> 21917CDD-2158014 21918 21919> <Lipinski score> 219201 21921 21922$$$$ 21923 21924Generated by Molecular Materials Informatics 21925 21926 24 27 0 0 0 0 0 0 0 0999 V2000 21927 0.5144 0.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21928 4.9656 0.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21929 10.3610 2.1467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21930 10.3610 5.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21931 2.8880 -0.9756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21932 2.7482 1.6939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21933 3.7521 2.8089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21934 0.7860 -2.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21935 -0.7059 -2.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21936 1.6677 -3.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21937 -1.3161 -4.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21938 1.0577 -5.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21939 -0.4342 -5.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21940 1.3963 -1.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21941 3.4982 0.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21942 6.4217 2.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21943 5.1223 2.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21944 9.0199 2.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21945 9.0199 4.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21946 7.7207 2.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21947 11.7200 2.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21948 11.7200 4.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21949 6.4217 4.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21950 7.7207 5.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21951 1 14 2 0 0 0 0 21952 2 15 1 0 0 0 0 21953 2 17 1 0 0 0 0 21954 3 18 1 0 0 0 0 21955 3 21 1 0 0 0 0 21956 4 19 1 0 0 0 0 21957 4 22 1 0 0 0 0 21958 5 14 1 0 0 0 0 21959 5 15 1 0 0 0 0 21960 6 7 1 0 0 0 0 21961 6 15 2 0 0 0 0 21962 7 17 2 0 0 0 0 21963 8 9 1 0 0 0 0 21964 8 10 1 0 0 0 0 21965 8 14 1 0 0 0 0 21966 9 11 1 0 0 0 0 21967 10 12 1 0 0 0 0 21968 11 13 1 0 0 0 0 21969 12 13 1 0 0 0 0 21970 16 17 1 0 0 0 0 21971 16 20 2 0 0 0 0 21972 16 23 1 0 0 0 0 21973 18 19 2 0 0 0 0 21974 18 20 1 0 0 0 0 21975 19 24 1 0 0 0 0 21976 21 22 1 0 0 0 0 21977 23 24 2 0 0 0 0 21978M END 21979> <Name> 21980NS-0000366 21981 21982> <CDD Number> 21983CDD-220024 21984 21985> <Lipinski score> 219861 21987 21988$$$$ 21989 21990Generated by Molecular Materials Informatics 21991 21992 25 28 0 0 0 0 0 0 0 0999 V2000 21993 -0.4187 -1.8751 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 21994 -0.4187 -4.8750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 21995 4.7776 -1.8751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21996 3.4785 0.3751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21997 4.7776 2.6251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21998 -0.4187 4.1252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21999 6.0766 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22000 4.7776 -0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22001 6.0766 1.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22002 3.4785 1.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22003 7.4177 -0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22004 3.4785 -2.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22005 7.4177 2.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22006 2.1794 2.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22007 8.7766 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22008 8.7766 1.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22009 2.1794 -1.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22010 3.4785 -4.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22011 0.8803 1.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22012 2.1794 4.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22013 0.8803 -2.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22014 2.1794 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22015 0.8803 -4.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22016 -0.4187 2.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22017 0.8803 4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22018 1 21 1 0 0 0 0 22019 2 23 1 0 0 0 0 22020 3 8 1 0 0 0 0 22021 3 12 1 0 0 0 0 22022 4 8 2 0 0 0 0 22023 4 10 1 0 0 0 0 22024 5 9 1 0 0 0 0 22025 5 10 2 0 0 0 0 22026 6 24 2 0 0 0 0 22027 6 25 1 0 0 0 0 22028 7 8 1 0 0 0 0 22029 7 9 1 0 0 0 0 22030 7 11 2 0 0 0 0 22031 9 13 2 0 0 0 0 22032 10 14 1 0 0 0 0 22033 11 15 1 0 0 0 0 22034 12 17 2 0 0 0 0 22035 12 18 1 0 0 0 0 22036 13 16 1 0 0 0 0 22037 14 19 2 0 0 0 0 22038 14 20 1 0 0 0 0 22039 15 16 2 0 0 0 0 22040 17 21 1 0 0 0 0 22041 18 22 2 0 0 0 0 22042 19 24 1 0 0 0 0 22043 20 25 2 0 0 0 0 22044 21 23 2 0 0 0 0 22045 22 23 1 0 0 0 0 22046M END 22047> <Name> 22048NS-0000367 22049 22050> <CDD Number> 22051CDD-279071 22052 22053> <Lipinski score> 220541 22055 22056$$$$ 22057 22058Generated by Molecular Materials Informatics 22059 22060 33 37 0 0 0 0 0 0 0 0999 V2000 22061 5.4451 8.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22062 10.7620 2.3861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22063 8.0434 8.6795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22064 8.0434 -0.3214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22065 10.7620 -0.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22066 6.7442 10.9298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22067 -3.6491 16.9303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22068 8.0434 2.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22069 8.0434 4.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22070 9.3424 1.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22071 9.3424 0.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22072 6.7442 4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22073 9.3424 4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22074 8.0434 7.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22075 6.7442 1.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22076 6.7442 6.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22077 9.3424 6.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22078 2.8467 13.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22079 5.4451 11.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22080 1.5475 13.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22081 6.7442 0.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22082 11.6375 1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22083 4.1460 13.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22084 2.8467 11.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22085 5.4451 13.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22086 4.1460 10.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22087 6.7442 9.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22088 1.5475 15.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22089 0.2485 13.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22090 0.2485 16.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22091 -1.0509 13.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22092 -1.0509 15.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22093 -2.3499 16.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22094 1 27 2 0 0 0 0 22095 2 10 1 0 0 0 0 22096 2 22 1 0 0 0 0 22097 3 14 1 0 0 0 0 22098 3 27 1 0 0 0 0 22099 4 11 2 0 0 0 0 22100 4 21 1 0 0 0 0 22101 5 11 1 0 0 0 0 22102 5 22 2 0 0 0 0 22103 6 19 1 0 0 0 0 22104 6 27 1 0 0 0 0 22105 7 33 3 0 0 0 0 22106 8 9 1 0 0 0 0 22107 8 10 2 0 0 0 0 22108 8 15 1 0 0 0 0 22109 9 12 2 0 0 0 0 22110 9 13 1 0 0 0 0 22111 10 11 1 0 0 0 0 22112 12 16 1 0 0 0 0 22113 13 17 2 0 0 0 0 22114 14 16 2 0 0 0 0 22115 14 17 1 0 0 0 0 22116 15 21 2 0 0 0 0 22117 18 20 1 0 0 0 0 22118 18 23 2 0 0 0 0 22119 18 24 1 0 0 0 0 22120 19 25 2 0 0 0 0 22121 19 26 1 0 0 0 0 22122 20 28 2 0 0 0 0 22123 20 29 1 0 0 0 0 22124 23 25 1 0 0 0 0 22125 24 26 2 0 0 0 0 22126 28 30 1 0 0 0 0 22127 29 31 2 0 0 0 0 22128 30 32 2 0 0 0 0 22129 31 32 1 0 0 0 0 22130 32 33 1 0 0 0 0 22131M END 22132> <Name> 22133NS-0000368 22134 22135> <CDD Number> 22136CDD-2158015 22137 22138> <Lipinski score> 221391 22140 22141$$$$ 22142 22143Generated by Molecular Materials Informatics 22144 22145 24 27 0 0 0 0 0 0 0 0999 V2000 22146 0.0060 -3.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22147 11.8476 2.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22148 10.9559 -0.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22149 8.0200 -3.2886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22150 5.3017 -3.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22151 8.8956 -2.0815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22152 8.4863 0.5517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22153 6.6007 -1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22154 6.6007 -2.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22155 4.0023 -1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22156 8.0200 -0.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22157 5.3017 -0.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22158 4.0023 -2.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22159 2.6615 -0.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22160 2.6615 -3.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22161 8.4863 -4.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22162 1.3021 -2.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22163 1.3021 -1.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22164 9.9540 0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22165 10.4202 2.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22166 9.5405 3.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22167 10.4244 4.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22168 -1.2961 -2.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22169 11.8503 4.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22170 1 17 1 0 0 0 0 22171 1 23 1 0 0 0 0 22172 2 20 1 0 0 0 0 22173 2 24 1 0 0 0 0 22174 3 19 2 0 0 0 0 22175 4 6 1 0 0 0 0 22176 4 9 1 0 0 0 0 22177 4 16 1 0 0 0 0 22178 5 9 1 0 0 0 0 22179 5 13 2 0 0 0 0 22180 6 11 2 0 0 0 0 22181 7 11 1 0 0 0 0 22182 7 19 1 0 0 0 0 22183 8 9 2 0 0 0 0 22184 8 11 1 0 0 0 0 22185 8 12 1 0 0 0 0 22186 10 12 2 0 0 0 0 22187 10 13 1 0 0 0 0 22188 10 14 1 0 0 0 0 22189 13 15 1 0 0 0 0 22190 14 18 2 0 0 0 0 22191 15 17 2 0 0 0 0 22192 17 18 1 0 0 0 0 22193 19 20 1 0 0 0 0 22194 20 21 2 0 0 0 0 22195 21 22 1 0 0 0 0 22196 22 24 2 0 0 0 0 22197M END 22198> <Name> 22199NS-0000369 22200 22201> <CDD Number> 22202CDD-2157868 22203 22204> <Lipinski score> 222051 22206 22207$$$$ 22208 22209Generated by Molecular Materials Informatics 22210 22211 26 28 0 0 0 0 0 0 0 0999 V2000 22212 5.1972 -2.5128 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22213 -0.0845 5.1190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 22214 2.5135 8.1190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 22215 4.0135 6.6190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 22216 1.0135 6.6190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 22217 3.8128 -0.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22218 5.1117 2.1190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22219 6.4108 -0.1310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22220 7.1608 -3.9392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22221 7.6243 -2.5128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22222 3.0157 -7.5799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22223 3.8128 2.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22224 2.5135 5.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22225 3.8128 4.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22226 2.5135 2.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22227 1.2146 4.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22228 1.2146 2.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22229 2.5135 6.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22230 5.1117 0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22231 4.7790 -5.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22232 5.6608 -3.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22233 6.4108 -1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22234 5.3892 -6.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22235 3.2874 -4.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22236 4.5075 -7.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22237 2.4055 -6.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22238 1 21 1 0 0 0 0 22239 1 22 1 0 0 0 0 22240 2 16 1 0 0 0 0 22241 3 18 1 0 0 0 0 22242 4 18 1 0 0 0 0 22243 5 18 1 0 0 0 0 22244 6 19 2 0 0 0 0 22245 7 12 1 0 0 0 0 22246 7 19 1 0 0 0 0 22247 8 19 1 0 0 0 0 22248 8 22 1 0 0 0 0 22249 9 10 1 0 0 0 0 22250 9 21 2 0 0 0 0 22251 10 22 2 0 0 0 0 22252 11 25 2 0 0 0 0 22253 11 26 1 0 0 0 0 22254 12 14 2 0 0 0 0 22255 12 15 1 0 0 0 0 22256 13 14 1 0 0 0 0 22257 13 16 2 0 0 0 0 22258 13 18 1 0 0 0 0 22259 15 17 2 0 0 0 0 22260 16 17 1 0 0 0 0 22261 20 21 1 0 0 0 0 22262 20 23 2 0 0 0 0 22263 20 24 1 0 0 0 0 22264 23 25 1 0 0 0 0 22265 24 26 2 0 0 0 0 22266M END 22267> <Name> 22268NS-0000370 22269 22270> <CDD Number> 22271CDD-2158016 22272 22273> <Lipinski score> 222741 22275 22276$$$$ 22277 22278Generated by Molecular Materials Informatics 22279 22280 18 20 0 0 0 0 0 0 0 0999 V2000 22281 7.6136 -0.1426 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 22282 0.0469 -4.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22283 2.4446 -3.3642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22284 0.9822 -0.3273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22285 1.7915 2.5984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22286 3.6174 -0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22287 2.4446 0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22288 3.6174 -2.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22289 2.7783 1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22290 4.9584 -0.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22291 0.3314 -1.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22292 4.9584 -3.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22293 0.9822 -3.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22294 4.1578 2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22295 6.3175 -0.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22296 6.3175 -2.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22297 2.5608 3.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22298 4.0232 3.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22299 1 15 1 0 0 0 0 22300 2 13 2 0 0 0 0 22301 3 8 1 0 0 0 0 22302 3 13 1 0 0 0 0 22303 4 7 2 0 0 0 0 22304 4 11 1 0 0 0 0 22305 5 9 1 0 0 0 0 22306 5 17 1 0 0 0 0 22307 6 7 1 0 0 0 0 22308 6 8 2 0 0 0 0 22309 6 10 1 0 0 0 0 22310 7 9 1 0 0 0 0 22311 8 12 1 0 0 0 0 22312 9 14 2 0 0 0 0 22313 10 15 2 0 0 0 0 22314 11 13 1 0 0 0 0 22315 12 16 2 0 0 0 0 22316 14 18 1 0 0 0 0 22317 15 16 1 0 0 0 0 22318 17 18 2 0 0 0 0 22319M END 22320> <Name> 22321NS-0000371 22322 22323> <CDD Number> 22324CDD-156028 22325 22326> <Lipinski score> 223271 22328 22329$$$$ 22330 22331Generated by Molecular Materials Informatics 22332 22333 28 30 0 0 0 0 0 0 0 0999 V2000 22334 -1.7531 -2.8093 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 22335 3.4432 -2.8093 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 22336 -1.7531 -5.8094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 22337 3.5145 -1.1695 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22338 6.0100 -0.2115 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22339 6.7517 1.5579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22340 1.1863 1.9361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22341 10.9554 4.6120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22342 7.9720 4.2984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22343 6.4802 4.1417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22344 3.7683 1.2443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22345 8.8534 3.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22346 8.5820 5.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22347 10.3454 3.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22348 10.0738 5.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22349 12.4472 4.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22350 5.8700 2.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22351 4.3783 2.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22352 2.3008 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22353 4.5183 -0.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22354 2.1441 -0.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22355 0.8450 -1.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22356 0.8450 -2.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22357 -0.4540 -3.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22358 2.1441 -3.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22359 -0.4540 -5.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22360 2.1441 -5.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22361 0.8450 -5.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22362 1 24 1 0 0 0 0 22363 2 25 1 0 0 0 0 22364 3 26 1 0 0 0 0 22365 4 20 1 0 0 0 0 22366 4 21 1 0 0 0 0 22367 5 20 2 0 0 0 0 22368 6 17 2 0 0 0 0 22369 7 19 2 0 0 0 0 22370 8 14 1 0 0 0 0 22371 8 15 1 0 0 0 0 22372 8 16 1 0 0 0 0 22373 9 10 1 0 0 0 0 22374 9 12 1 0 0 0 0 22375 9 13 1 0 0 0 0 22376 10 17 1 0 0 0 0 22377 11 18 1 0 0 0 0 22378 11 19 1 0 0 0 0 22379 11 20 1 0 0 0 0 22380 12 14 1 0 0 0 0 22381 13 15 1 0 0 0 0 22382 17 18 1 0 0 0 0 22383 19 21 1 0 0 0 0 22384 21 22 2 0 0 0 0 22385 22 23 1 0 0 0 0 22386 23 24 1 0 0 0 0 22387 23 25 2 0 0 0 0 22388 24 26 2 0 0 0 0 22389 25 27 1 0 0 0 0 22390 26 28 1 0 0 0 0 22391 27 28 2 0 0 0 0 22392M END 22393> <Name> 22394NS-0000372 22395 22396> <CDD Number> 22397CDD-2158017 22398 22399> <Lipinski score> 224000 22401 22402$$$$ 22403 22404Generated by Molecular Materials Informatics 22405 22406 37 42 0 0 0 0 0 0 0 0999 V2000 22407 -3.0615 14.2209 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 22408 3.4422 2.1075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22409 1.2069 9.2674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22410 7.8331 1.1209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22411 4.0117 4.6426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22412 11.7671 -2.0859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22413 11.0170 0.2224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22414 7.2254 -1.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22415 9.2392 -3.2633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22416 2.1012 6.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22417 0.6374 6.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22418 3.1176 7.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22419 5.9224 2.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22420 0.1903 8.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22421 2.6705 8.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22422 2.5481 4.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22423 6.9390 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22424 6.3693 1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22425 8.4026 3.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22426 8.8497 2.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22427 4.4586 3.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22428 0.7600 10.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22429 8.2801 -0.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22430 9.8033 -0.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22431 12.2306 -0.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22432 12.7946 -3.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22433 10.2669 -2.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22434 13.7538 -0.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22435 14.3255 -2.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22436 14.8084 -1.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22437 -0.7038 11.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22438 7.7084 -2.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22439 -1.1508 12.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22440 -1.7204 9.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22441 -2.6145 12.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22442 -3.1840 10.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22443 -3.6311 11.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22444 1 35 1 0 0 0 0 22445 2 21 2 0 0 0 0 22446 3 14 1 0 0 0 0 22447 3 15 1 0 0 0 0 22448 3 22 1 0 0 0 0 22449 4 18 1 0 0 0 0 22450 4 20 1 0 0 0 0 22451 4 23 1 0 0 0 0 22452 5 16 1 0 0 0 0 22453 5 21 1 0 0 0 0 22454 6 25 1 0 0 0 0 22455 6 26 1 0 0 0 0 22456 6 27 1 0 0 0 0 22457 7 24 1 0 0 0 0 22458 7 25 2 0 0 0 0 22459 8 23 2 0 0 0 0 22460 8 32 1 0 0 0 0 22461 9 27 1 0 0 0 0 22462 9 32 2 0 0 0 0 22463 10 11 1 0 0 0 0 22464 10 12 1 0 0 0 0 22465 10 16 1 0 0 0 0 22466 11 14 1 0 0 0 0 22467 12 15 1 0 0 0 0 22468 13 17 1 0 0 0 0 22469 13 18 1 0 0 0 0 22470 13 21 1 6 0 0 0 22471 17 19 1 0 0 0 0 22472 19 20 1 0 0 0 0 22473 22 31 1 0 0 0 0 22474 23 24 1 0 0 0 0 22475 24 27 2 0 0 0 0 22476 25 28 1 0 0 0 0 22477 26 29 1 0 0 0 0 22478 28 30 1 0 0 0 0 22479 29 30 1 0 0 0 0 22480 31 33 2 0 0 0 0 22481 31 34 1 0 0 0 0 22482 33 35 1 0 0 0 0 22483 34 36 2 0 0 0 0 22484 35 37 2 0 0 0 0 22485 36 37 1 0 0 0 0 22486M END 22487> <Name> 22488NS-0000373 22489 22490> <CDD Number> 22491CDD-2158018 22492 22493> <Lipinski score> 224941 22495 22496$$$$ 22497