6321301 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 6 35 15 37 17 38 5 8 22 6 7 18 9 19 10 20 21 11 12 23 13 14 24 25 26 27 28 29 30 31 32 15 33 16 34 17 17 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 5 4 6 7 18 1 1 6 1 5 9 19 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 35 36 37 38 -0.7817 4.0563 4.7121 -2.9171 -1.5848 -0.5082 -1.4158 -3.9509 0.8966 -1.4599 -3.8341 -5.3212 1.8344 1.2014 3.1256 2.4926 3.4547 -1.4844 -0.5659 -0.437 -2.1187 -3.0234 -3.9184 -1.3782 -0.6304 -2.3999 -4.7449 -3.7137 -3.0119 -5.4082 -6.118 -5.506 1.5775 0.47 -1.0709 2.7364 3.6501 4.7552 -0.7542 1.6444 -0.8007 0.1204 -0.044 0.1074 0.9562 -0.116 -0.1331 2.4125 -1.5311 0.1129 0.8762 -1.3558 0.6546 -1.5775 -0.5722 -1.0596 1.1164 0.7883 0.7915 -0.5277 0.6046 3.0663 2.668 2.6574 -1.7961 -2.2782 -1.6381 1.1323 -0.0262 -0.5843 1.8308 -2.1546 -1.6135 -2.5389 2.4199 -1.7017 -2.1457 -0.2486 0.8995 -0.5337 0.0627 -1.0417 1.2241 0.4584 -0.52 0.7734 1.0175 -0.1717 -0.6271 0.0474 -0.1485 0.5259 0.4281 0.4559 -1.4657 1.6921 2.0452 -1.3138 1.2799 1.6486 0.1096 0.2705 1.5679 0.2244 1.7318 -0.5643 0.5671 -0.997 -1.0776 0.1193 -1.7945 0.9701 -0.6724 1.2631 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0060749500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.7352 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 18411420622712466289 10498660 4 15266792005259297347 10906281 52 18059311885447307841 11132069 177 17060339626083224469 11370993 70 18113615686173668787 12236239 1 18201716254013383702 12251169 10 18409445873647992790 12507560 40 17844808092610662406 12916748 109 13901911124273969279 13538477 17 18130219462556109534 13675066 3 18131344168899887034 14341114 328 18342468053394875611 14787075 74 18050012387001133483 14911166 2 12685096977422795887 14943859 89 11600004349396710751 15207287 21 15719109175533538315 15342168 16 17970071256439058636 15375358 24 14996290248829859420 15375462 478 18341331115179566813 15848700 24 15574713612050823047 16945 1 17489583467724077340 17834072 14 17313110786461729121 18186145 218 12613039430872328871 19050596 39 18410296895473513035 19141452 34 17530685425017298163 19862831 5 11386373633755430602 200 152 18407755928618300843 20279233 1 16008754602081672912 20559304 39 18272090474680609840 20645477 56 16917061170883155904 20645477 70 18260827068744038543 22112679 90 17631153355022007060 22854114 59 18114183059753097796 23048698 100 18409169909119422296 23402539 116 18343294847959049981 23557571 272 17916314848292298105 23559900 14 18259985989418882880 26918003 58 18261109669080893035 2748010 2 17272868501823982453 276578 36 16845296020725743134 296302 2 17894638084019360813 3286 77 18040997324051605120 5104073 3 18260269672029915857 5374978 207 18413389825998662673 69090 78 17821446880888200387 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 327.26 8.99 1.71 1.2 2.66 0.5 0.33 -1.06 -1.71 -0.26 -0.49 0.33 -0.1 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 662.287 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 192.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 18 14 11 4 16 17 10 12 15 1 5 7 13 3 8 9 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 20 1 -0.68 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.08 2 -0.53 22 0.36 3 -0.53 33 0.15 34 0.15 35 0.4 36 0.15 37 0.45 38 0.45 4 -0.9 5 0.27 6 0.42 8 0.27 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 1 donor 1 10 hydrophobe 1 2 donor 1 3 donor 1 4 cation 1 4 donor 3 8 11 12 hydrophobe 6 9 13 14 15 16 17 rings 17 2 2 0 0 0 0 0 1 10