10377 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 8 8 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 11 28 12 29 4 5 14 15 6 16 17 7 18 19 8 20 21 9 10 22 23 24 12 25 11 26 13 13 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 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 -3.0216 -3.1186 2.0043 3.4486 0.9697 4.4438 -0.4591 5.8783 -1.1286 -1.0794 -2.401 -2.4501 -3.0863 1.8608 1.8299 3.6381 3.5912 1.1167 1.1478 4.3221 4.2426 6.0411 6.5728 6.1229 -0.6354 -0.5419 -4.1161 -2.4012 -4.019 2.4213 -2.351 -0.0702 -0.0266 -0.0573 -0.015 -0.0247 0.0672 -1.2176 1.1978 1.2281 -1.1874 0.0354 -0.9679 0.7891 -0.8953 0.8692 -0.9361 0.8088 -0.9219 0.8406 0.9818 0.0727 -0.7902 -2.1722 2.1253 0.0663 3.1404 -2.1433 0.338 0.3739 0.1246 -0.3837 -1.0064 0.7771 -0.5249 0.28 -0.2986 -0.3165 0.1289 0.1469 0.3606 0.7395 0.785 -1.0257 -1.0001 -1.6482 -1.6575 1.3808 1.4323 -0.2992 1.1259 -0.3551 -0.462 -0.4956 0.708 0.1286 0.6775 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000288900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.2732 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 17846494855317150894 10912923 1 17894629267179515512 11132069 177 18336551533933570396 11315181 36 18187079581716887256 12251169 10 18407762525429741100 12500047 106 18338510846358392256 13024252 1 14201398270674794397 13214271 11 18272929418910738524 13296909 8 18410854369296256621 13897977 58 18410015476811684908 14420673 8 18048878494947176034 14445660 50 18334012766301969868 15219456 202 17988650640457626910 16945 1 18338537278262131415 18186145 218 15697999661151895502 19422 9 18114185259040071606 200 152 15864063287045154718 20279233 1 17846782897172276198 20645464 45 17989491813817706847 20645477 56 18340491066895202721 20645477 70 13912587348247009680 20828058 44 18335419058938089122 20871998 184 18272658973684506639 21065199 12 18342736326032560194 21650355 55 18338237171358646363 2297311 6 18271257079421588668 2306618 200 18060425715804653745 23380061 127 18409445903712562442 23402539 116 18341324557492311527 23402655 69 11023838270926712570 23500284 214 18059581217770757465 23557571 272 18201454557556445148 2748010 2 17904226749448649973 3086196 2 18410012182170770599 57265010 4 18408039606823518264 573450 72 18261103063605749746 77779 3 18410855460956330362 90316 7 17968375650220789036 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 255.8 9.32 1.73 0.82 15.7 0.08 -0.06 0.1 2.36 -2.95 0.22 0.25 -0.01 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 513.52 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 151.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 17 2 3 7 13 8 10 12 4 6 11 15 5 9 16 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 14 1 -0.53 10 -0.15 11 0.08 12 0.08 13 -0.15 2 -0.53 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 5 0.14 7 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 donor 1 2 donor 1 8 hydrophobe 4 3 4 5 6 hydrophobe 6 7 9 10 11 12 13 rings 13 0 0 0 0 0 0 0 1 10