7559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 11 11 11 7 11 7 4 5 6 7 12 13 8 14 9 15 10 16 10 17 18 19 20 21 1 1 2 1 2 1 1 1 1 1 1 2 1 2 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 3.0843 1.6003 -0.6075 0.7917 -1.2692 -1.2545 1.8405 -2.5776 -2.5631 -3.2245 4.1798 0.9497 0.9577 -0.7755 -0.7495 -3.0926 -3.0668 -4.2432 4.173 4.1315 5.1082 -0.0416 0.0932 -0.012 -0.0176 1.1983 -1.2168 0.0193 1.2038 -1.2113 -0.0009 -0.0143 0.8479 -0.9172 2.1439 -2.1665 2.1461 -2.1492 0.0033 0.9202 -0.8768 -0.0685 0.5023 -1.2586 0.517 1.0334 0.3086 0.2421 -0.0611 -0.1746 -0.2412 -0.4495 -0.4184 1.6885 1.6386 0.5168 0.3981 -0.3374 -0.4559 -0.826 -0.9874 -1.0899 0.1562 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D8700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.9549 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18344145895153732696 12716758 59 18411976975047631235 12897270 3 18342173375430207843 12932764 1 18410569587220997992 13024252 1 17675927607952529811 14325111 11 18408882906371998258 14993402 34 17822005415156039063 15775835 57 17895192160454518525 16945 1 18411125940542443859 200 152 15195280911133411685 20201158 50 17561083600666050926 20279233 1 17489871531143657862 20645476 183 17894905239876235243 20653085 51 16226047829330160223 21061003 4 16630529565354329979 21119208 17 18113897160685778823 23402539 116 18342728598832649781 23559900 14 18272082778489456386 29004967 10 16343703244192476523 57812782 119 18131628985118320382 6333449 129 18272649043598493249 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 214.64 6.08 1.16 0.91 5.03 0.01 0.02 0.04 1.28 -1.04 -0.02 0.27 -0.01 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 438.321 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 124.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 6 3 8 5 7 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.43 10 -0.15 11 0.28 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.57 3 -0.14 4 0.2 5 -0.15 6 -0.15 7 0.66 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 2 acceptor 6 3 5 6 8 9 10 rings 11 0 0 0 0 0 0 0 1 1