30 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 9 9 10 8 17 8 10 5 13 14 6 8 7 11 9 12 10 15 16 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 5 4 8 6 7 11 3 1 7 6 12 9 10 15 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -3.6834 -2.6395 4.68 -1.4634 -1.301 -0.1281 1.1877 -2.5847 2.3172 3.6152 -0.1334 1.2419 -0.6623 -2.3957 2.328 3.5748 -4.5126 -0.3827 1.6289 0.3134 -1.7188 -0.3606 0.3043 -0.309 0.4062 0.4106 -0.2924 1.393 -1.3935 -2.3359 -2.1137 1.4946 -1.3944 0.1416 -0.0013 -0.0001 -0.0002 -0.0001 0.0011 0.0001 0.0003 0.0009 -0.0007 0.0001 0 0.0015 -0.0013 -0.0003 -0.0019 0.0014 -0.0026 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000001E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 18.6434 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 17561083605303766496 12932764 1 17346021316774912406 14144814 61 18335136462547613976 14325111 11 18410856512410999554 190213 19 17458065958487343882 20279233 1 17917719006709297638 20645464 45 18201444670446602015 20645477 70 17131561540171937518 20719005 15 18410575089343187562 23402539 116 18343012299013694645 366044 4 18410573977105173347 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 183.21 7.33 1.14 0.58 5.4 0.09 0 -0.79 0 -0.93 0 0.03 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 355.915 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 109.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.65 10 0.5 11 0.15 12 0.15 13 0.4 14 0.4 15 0.15 16 0.06 17 0.5 2 -0.57 3 -0.57 4 -0.9 5 0.11 6 -0.15 7 -0.15 8 0.71 9 -0.14 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 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 1 2 8 anion 10 0 0 0 2 0 2 0 1 4