10869644 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 8 8 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 21 10 20 8 10 22 6 9 13 20 31 7 10 11 12 9 14 17 15 23 16 24 15 16 18 27 25 26 19 28 19 29 30 21 32 33 34 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 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 0.6504 -5.5833 2.7978 1.7175 -4.6633 0.9149 -0.5443 3.6541 3.1017 1.4325 -1.4213 -1.0321 -3.2886 5.0346 -2.7959 -2.4066 3.9581 5.8776 5.3404 -5.6933 -7.051 3.2025 -1.0877 -0.365 -3.415 -2.7767 5.4607 3.5535 6.9528 5.9975 -4.9431 -7.2233 -7.8274 -7.1059 -2.4724 -1.1817 -1.7112 0.8645 0.8164 -0.144 0.1067 -0.6232 0.6533 -1.5626 -0.8791 1.3278 0.5795 -0.8211 -0.6423 1.5647 1.7455 0.2751 1.5576 -0.0435 0.5902 -2.638 -1.8151 2.1073 -1.4449 2.5209 -1.8173 2.7511 0.1309 2.412 1.7311 0.8126 -0.0956 1.5145 0.5194 -0.6864 0.1865 -0.0502 0.1623 0.1059 0.1216 0.0006 -0.1022 0.283 -0.3228 0.5798 0.1495 -0.0661 -0.3089 0.5939 -0.2744 -0.2382 -0.3416 -0.2421 -0.0698 0.282 -0.7571 0.938 -0.6846 0.9552 0.0165 -0.3594 -0.2907 -0.4758 0.5103 0.9871 -0.4202 -0.6517 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A5DB8C00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.584 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.628 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18260265248356115811 10411042 1 17903916652932347826 10595046 47 18413108355422479057 10906281 52 18201454558120758763 10968037 39 18413389843668979621 12107183 9 17619633479629472425 12166972 35 18260269654877056588 12236239 1 18344146981622255077 12788726 201 17632300025986746817 12838862 33 18338218449797215288 13533116 47 16878213174373856496 13836976 161 18334581243857215454 14251764 18 18334573547697697040 14528608 73 18410856572535351541 14787075 74 18412262843997366811 15196674 1 18339924818290580736 16993438 75 17970354921902468227 17834072 33 18413669114905493815 18681886 176 18272646853544915722 19489759 90 15502373418276985821 200 152 18343299258415780561 20028762 73 18270396088756065054 20645477 70 18340770343212596470 21049683 118 17970327416762034488 21054139 6 18411131476576557511 21065198 48 18341615850078666321 21267235 1 18341620282537630542 221357 26 18202004309339297920 23402539 116 18271803553189405103 23559900 14 18340480175227425049 23622692 88 8502652610408597153 29717793 49 17988928846795251300 3004659 81 18410856547324723308 335352 9 18408609159101847446 34797466 226 16630530665552188360 350125 39 18411698781299600240 3545911 37 18408042913684637348 4073 2 17967820491121531027 42630746 31 18410294688303655198 4325135 7 18413107256037354605 4340502 62 17095243609674671467 4463277 17 18342175562212341089 474 4 18186808006334059644 474229 33 18410577305261787619 5104073 3 18337112254667090528 5486654 2 18341895203578928775 59755656 215 18409453561876810278 59755656 520 17748821947008147819 7495541 125 17346593105797377056 9981440 41 17403168691891896968 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.49 15.16 1.82 0.69 11.41 0.37 0.01 -2.85 -2.3 -1.12 0.17 0.11 -0.01 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 890.682 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 216.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 6 4 2 1 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.57 10 0.63 11 -0.15 12 -0.15 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.57 21 0.06 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.37 4 -0.63 5 -0.55 6 0.36 7 0.09 8 0.12 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 6 3 4 6 8 9 10 rings 6 7 11 12 13 15 16 rings 6 8 9 14 17 18 19 rings 21 0 0 0 0 0 0 0 1 8