62824 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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 9 9 9 10 11 11 12 13 13 13 14 14 14 10 7 8 10 5 8 12 8 15 15 15 27 28 9 16 17 13 18 19 11 12 14 20 21 22 23 24 25 26 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 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 2.7065 0.7632 -1.2904 -1.4662 -2.6162 -3.7839 1.4544 -0.6193 1.8656 1.4823 0.7066 -0.624 2.6083 1.474 -2.6611 0.8073 2.3456 2.5059 0.9803 -1.2342 1.9806 3.5202 2.8931 0.8184 2.0067 2.2049 -4.7046 -3.7573 -0.9994 0.278 -0.9031 1.2718 -0.6424 1.434 1.5265 0.2697 2.2278 -0.9202 -2.1774 -2.1048 3.5239 -3.4541 0.6698 2.1673 1.303 1.5696 2.4463 -2.9728 4.2182 3.3348 4.0118 -4.302 -3.6834 -3.375 1.044 2.4327 0.3278 0.3335 -0.1094 0.2542 -0.2149 0.0179 0.6332 0.1741 -0.659 0.2031 -0.1069 -0.2458 -0.3735 -0.2458 0.0115 1.2436 1.2316 -1.2585 -1.2681 -0.4688 0.1941 0.2018 -1.311 -0.4708 0.6828 -1.0572 -0.1564 0.1968 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F56800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 18.5084 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.575 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18410575093342820900 10967382 1 18267583502986888859 12173636 292 18050848024391839565 13140716 1 18411416249760506483 13380536 305 18410864243478804452 14614273 12 17684351137804229580 14648413 74 18335986385067624401 14790565 3 17472711698725924497 15042514 8 17400081271587728330 15490181 8 18338227266927061771 16945 1 18339362968017709179 17134986 127 18336267950022909708 17990270 104 18338233748190993083 193761 8 18339078323207642386 20510252 161 17621045686367395400 20511035 2 18272357715814130130 21501502 16 18339920523676693083 21524375 3 18043804514349807800 22802520 49 17335359597792583420 2334 1 18195523920431830963 23419403 2 14748486608781526271 23552423 10 18412541003238277663 241688 4 17619069434459533258 2748010 2 18266178516173899279 3071541 12 18411705356862674044 3071541 158 18264488373465149924 53812653 8 17905042904118185848 7364860 26 18411702058391133204 81228 2 17187294460932057058 90316 7 17829580913338975370 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 277.92 4.32 3.97 0.69 2.46 2.47 0.01 -4.57 0.54 -0.62 0.31 0.2 -0.03 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 585.026 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 157.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.57 10 0.62 11 -0.12 12 -0.18 14 0.14 15 0.6 2 -0.42 20 0.15 27 0.4 28 0.4 3 0.6 4 -0.57 5 -0.71 6 -0.88 7 0.3 8 0.25 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 13 hydrophobe 1 6 donor 4 4 5 6 15 cation 5 3 4 5 8 15 rings 6 2 3 8 10 11 12 rings 15 0 0 0 0 0 0 0 1 2