623058 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 8 8 8 8 7 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 17 17 19 19 20 20 21 16 36 18 37 21 38 22 39 6 12 28 7 8 23 9 10 14 24 25 11 17 13 16 12 26 27 29 30 15 31 32 15 19 20 18 18 33 21 34 22 35 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 6 5 7 8 23 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 -1.1514 -3.5404 5.0024 4.8796 -1.6884 -0.8546 -1.5954 0.4198 -2.8156 -1.0271 -3.4613 -2.469 0.2731 1.5471 1.4817 -1.6841 -3.4638 -2.8962 2.7502 2.6253 3.8652 3.8029 -0.5711 0.8558 0.1491 -3.9117 -4.2675 -1.0993 -1.8127 -3.0242 0.4483 0.1865 -4.4148 2.814 2.5981 -1.7483 -4.3631 5.7641 5.4738 3.1868 2.9527 -0.9049 1.6147 -2.9318 -1.7103 -0.4692 -1.9318 -0.5719 0.7977 -1.9147 -3.0657 0.9222 -0.9136 0.373 1.9447 0.5874 1.8393 -1.3101 1.1991 -0.4755 0.7818 -1.5787 -2.8945 -2.0261 -1.9563 -2.0301 -3.7542 -3.1213 -4.0101 1.9716 0.4212 0.5042 -2.2938 2.1889 3.8466 2.6863 -0.4036 1.3611 -0.3461 0.9771 1.2107 0.0437 -0.8452 -0.8491 -0.3886 -0.0092 0.3063 -0.6176 0.5252 0.3846 -1.3704 -0.0724 -0.6467 -0.1508 0.7495 0.5278 0.5537 -0.5989 0.5981 0.0184 -1.8998 -0.3135 1.0517 1.5241 -0.2104 -0.9701 1.2609 0.3534 -1.6373 -2.3433 1.271 1.0176 -1.0518 0.0476 1.4223 0.8779 0.7683 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000981D200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.3534 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.808 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18342442748201948418 10366900 7 18059849605786574368 10616163 171 18410298050967720334 10906281 52 18340785796937145247 1100329 8 17977672240446166907 11370993 70 18122341285760471233 11578080 2 17752745086374745005 12107183 9 18120931707885639442 12173636 292 18342454816163244357 12251169 10 18262237711986414628 12382932 28 18411707564718314389 12390115 104 18129400253268572696 12553582 1 18123198071469467687 12633257 1 18264766563113613224 12788726 201 18121520186628594055 13004483 165 18268418217465800791 13140716 1 18336828692304501115 13583140 156 16916772025116525182 13965767 371 17828494565517305825 14081887 123 18198614617610793304 14178342 30 18335704914212067314 14223421 5 18410858737409956294 14420673 8 18121781626269522042 14787075 74 17681555062829245234 15209289 33 17822292345221497786 15295992 7 17703208651705943512 15375462 478 18263083369503998303 15442244 35 18335415751829472298 16110190 28 17974837390543676914 16945 1 18263934237106386471 17492 89 18335702767087752370 17780758 139 18264469738414312930 1813 80 16951132768638715782 19591789 44 17401208867933085670 20261772 1 18336838549338939154 20510252 161 18272660051525826531 21650355 55 18410572903215701729 21731228 192 18195249918967286163 21756936 100 18201994482802440356 22112679 90 17840033171288495311 23388829 49 18191026909352890583 23402539 116 18271798052038159367 23419403 2 17831550417668384893 23559900 14 18200328632328036084 2748010 2 17758122497066181503 312423 11 18114185263504110286 34934 24 18333728044155910119 392239 28 18050848024771504968 4340502 62 18126575527041549841 5104073 3 18336816551376156320 58807428 26 18120386362965909553 7064713 232 18340485560762914824 7097593 13 18115859699217064114 7471813 234 17481414298552471887 90316 7 18408608084410717181 9709674 26 18342178830197390862 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 424.29 7.83 3.34 1 7.83 0.18 -0.06 0.86 2.99 -3.37 0.13 0.05 0.01 -0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 947.071 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.53 10 -0.14 11 0.14 12 0.27 13 0.29 14 -0.14 15 -0.14 16 0.08 17 -0.15 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.08 28 0.36 3 -0.53 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 38 0.45 39 0.45 4 -0.53 5 -0.9 6 0.41 7 -0.14 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 donor 1 2 donor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 6 14 15 19 20 21 22 rings 6 5 6 7 9 11 12 rings 6 7 9 10 16 17 18 rings 7 6 7 8 10 13 14 15 rings 22 1 0 1 0 0 0 0 1 998