4672365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 16 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 20 21 22 22 22 23 24 24 25 26 26 27 27 28 28 29 30 30 31 31 32 33 33 34 34 35 20 25 29 15 23 8 9 12 36 13 15 51 19 22 23 10 13 37 11 38 39 11 40 41 42 43 14 44 45 46 47 48 49 50 16 17 18 19 52 21 53 20 21 54 26 55 56 24 25 27 28 29 30 31 57 32 58 33 34 59 32 60 61 35 62 35 63 64 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 8 5 10 13 37 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 -3.9205 1.7297 2.4008 -3.3836 4.4603 2.8557 -1.7735 4.7863 5.7512 6.3051 6.801 3.35 4.2947 3.0806 1.9905 0.5667 0.0595 -0.2885 -1.3174 -2.1706 -1.6491 -0.8608 -2.9835 -3.8123 -4.3462 -0.5897 -4.1444 -5.2034 0.7103 -1.6466 -4.9921 -5.5231 0.9581 -1.3987 -0.0964 4.1626 4.2916 5.8622 5.7182 6.5544 6.7662 6.8274 7.8016 3.6458 2.4672 4.7168 4.5953 2.1956 3.9104 2.8868 2.4881 0.7331 0.0822 -2.299 -1.2966 0.0486 -3.7492 -5.6261 -2.6703 -5.2434 -6.186 1.9723 -2.2202 0.0966 -0.1158 -2.4535 1.8301 -0.7126 1.0493 0.2775 -0.4665 1.4798 1.0797 1.6517 0.8229 1.8233 0.4055 1.2642 1.0073 0.7476 0.2866 0.9597 0.0437 0.2481 0.7053 -1.3676 -0.1494 0.9893 1.0723 -2.6246 1.9571 2.1315 -3.0985 -3.2921 3.0127 3.0986 -4.2634 -4.4571 -4.9427 0.0642 2.4396 2.0752 0.3034 2.7071 1.3522 -0.24 1.1189 2.8768 1.7199 -0.5766 0.6524 1.7472 1.4455 0.1868 -0.4325 0.1926 1.3104 0.8618 -1.6801 -0.8279 1.899 2.2215 -2.9413 3.7631 3.9187 -4.6412 -4.988 -5.8502 1.5601 -1.1803 2.8713 -2.4474 -1.138 1.2102 -0.7762 0.291 -1.9238 0.3043 -0.8656 -1.775 1.2507 -3.1549 2.0336 1.89 0.6732 2.9615 0.4901 1.5927 2.8164 -1.4879 -1.4245 -0.9726 0.315 -0.7049 -1.9315 0.6392 -0.5962 -0.102 -1.5984 -0.3143 0.1298 0.6241 0.74 -1.1056 0.4829 -2.3674 -2.6929 0.137 1.2505 -0.5987 -1.1927 -1.8178 -1.1386 1.0093 2.2751 -3.5824 -3.8448 -3.1201 0.586 -0.1712 3.9208 3.6753 -2.4449 -1.7712 -2.9428 1.6374 -0.1929 -2.342 -0.0542 0.2198 1.0963 1.3047 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00474B6D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.7212 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.766 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 18333456434867167801 105312 117 18409728482258478436 10675989 125 17987506035773545048 10764073 3 17484833702611302067 107951 10 18343020020911660215 11578080 2 18264500490490772481 133893 2 17981057314266404627 13617811 41 18191015902116849119 14068700 675 12463569569487164840 144659 39 17821731641055631598 15163728 17 18262235513253543249 15274700 21 18271249438870597283 17899979 19 17974011644442080290 19309040 13 17312830385775553060 21033648 29 18261690198319613916 22440779 20 17755591777502252715 23559900 14 17753904805207120095 25223398 141 18336262465391331715 3298306 158 18272364244132642003 3493558 16 17688303491312175853 4058900 60 18339366240656019803 4394409 98 18410576167623130712 44802255 64 18334586767195661894 550186 7 17894921758298961129 563151 40 18343301488042234727 57527295 17 17632283584451199527 6009941 240 18343023333428314812 6034566 193 18335140911965005509 6523845 18 18343587369465227545 9981440 41 18187936053719288885 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 690.18 12.53 4.89 2.9 11.97 8.45 -0.63 -15.15 4.44 -2.6 0.91 0.54 -1.67 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1487.092 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 478 157 31 350 363 278 189 403 156 16 419 452 91 281 201 28 279 277 233 265 371 251 411 514 294 37 52 64 264 30 14 484 224 393 472 187 361 234 67 273 389 324 209 145 118 477 288 293 77 193 312 369 167 60 54 142 105 499 125 236 399 299 82 7 190 339 346 41 108 296 138 4 203 504 235 135 63 73 368 97 246 256 238 32 228 25 158 310 162 96 532 253 379 48 6 27 195 110 68 362 360 9 490 292 259 81 43 455 152 66 75 336 26 15 219 143 86 153 309 413 261 39 72 55 12 202 544 511 62 160 53 104 161 120 272 126 45 534 10 225 237 84 40 5 133 80 300 134 102 327 329 23 65 21 136 182 61 166 35 220 19 280 18 46 88 2 257 267 3 409 141 111 11 17 59 239 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 -0.2 12 0.5 13 0.3 15 0.54 16 0.09 17 -0.15 18 -0.15 19 0.12 2 -0.19 20 0.1 21 -0.15 22 0.44 23 0.54 24 0.09 25 0.1 26 -0.14 27 -0.15 28 -0.15 29 0.19 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.45 4 -0.57 5 -0.96 51 0.37 52 0.15 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.48 8 0.5 9 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 5 5 8 9 10 11 rings 6 16 17 18 19 20 21 rings 6 24 25 27 28 31 32 rings 6 26 29 30 33 34 35 rings 7 1 7 19 20 23 24 25 rings 35 1 0 1 0 0 0 0 1 2