16062593 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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 24 15 16 25 17 26 16 17 9 22 23 9 10 12 15 18 11 19 13 16 14 20 14 17 21 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 9 7 8 15 18 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 -3.1981 -4.0778 1.7368 3.3482 2.1156 3.7983 -3.1119 -1.2325 -2.7116 -0.4959 0.8875 -0.5858 1.5342 0.7975 -3.4113 1.629 2.9778 -3.1277 -0.995 -1.1453 1.2725 -4.1256 -2.7286 -3.6468 2.237 4.321 -0.5255 1.1198 2.1682 -1.9505 2.4113 0.0305 0.1784 -0.5993 -0.5385 0.5778 0.5198 -1.8346 -0.7155 -1.8927 0.0936 1.7669 -0.8099 -1.5509 1.5441 -2.7605 -2.8702 0.1332 -0.3035 -0.0638 3.0081 -2.0061 1.7899 0.5115 1.3153 0.7405 -0.9128 -0.2789 -1.8196 -0.4148 -0.5962 -0.2836 -0.1143 -0.3763 -0.076 -0.207 0.6034 0.02 0.0987 -0.6807 -0.3116 -0.4797 -0.195 -1.921 -2.6325 2.53 1.3968 0.8543 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F5188100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.8125 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.076 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18335976481031594034 104564 63 18126009260803397216 11471102 20 18409443657233702815 12251169 10 18410299111951281995 124424 183 17968366841242533183 13132413 78 18200877249327055264 13140716 1 18339356482490563378 13380535 21 18119819250804179670 13922767 16 18341894065270092657 14289901 80 16081092596979837103 15375462 189 18335137570865785602 15653759 3 17530967973234360991 16945 1 18411695469948289542 17357990 137 17488764327445641609 17844478 74 17821731628371170487 18186145 218 18413106186221141894 18219364 16 18335136501281655279 19026448 4 16515684403455092094 200 152 18271796944142377231 20511035 2 18197214956741899422 20671657 1 18267304416318216364 20715346 28 17749665289880028669 21029758 27 18261680268555691318 21501502 16 18267583704919242038 21639500 275 18341599460615223141 22094290 62 18343019999367777611 22854114 111 18335987565925161285 2334 1 18050842513990749750 23402539 116 17987789714484897486 23419403 2 15370566016922278430 23493267 7 16950834804786378077 23557571 272 14764344968389706475 25 1 18410014351187245062 2748010 2 18194116554296714878 350125 39 18194405725670294334 6049 1 17603581941636224157 7364860 26 18200869703522865468 74978 22 18272366528949748103 7615 1 17774430689821043437 77492 1 17775283880700285711 81228 2 17186155366959683214 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 309.66 6.33 2.16 1.14 2.61 0.53 -0.08 0.3 -0.9 -1.8 -0.1 0.88 0.17 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 659.196 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 171.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 20 18 4 17 13 5 11 2 10 8 15 9 16 21 19 6 12 3 7 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.65 10 -0.15 11 0.09 12 -0.15 13 0.09 14 -0.15 15 0.66 16 0.63 17 0.63 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.36 23 0.36 24 0.5 25 0.5 26 0.5 3 -0.65 4 -0.65 5 -0.57 6 -0.57 7 -0.99 8 -0.14 9 0.47 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 3 1 2 15 anion 3 3 5 16 anion 3 4 6 17 anion 6 8 10 11 12 13 14 rings 17 1 1 0 0 0 0 0 1 1