96 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 6 6 6 6 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 6 6 6 5 7 13 7 5 7 8 9 6 10 11 12 2 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 -1.2113 2.3195 1.4091 -0.0001 -1.2489 -2.5602 1.2919 0.0003 -0.0446 -2.6093 -2.6512 -3.3873 3.1564 -1.2087 0.8243 -1.1537 0.8018 -0.0168 0.7124 0.0407 1.609 1.2302 1.5141 1.1237 0.0183 0.3187 0.3375 0.3309 -0.3217 -0.2043 0.0356 -0.0958 -0.0821 0.5367 -1.2102 0.6451 -1.104 0.0774 0.4102 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000006000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.8564 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14390081 3 18131066056270879865 16714656 1 18041283171094189069 20096714 4 18409168783711247225 21040471 1 18334862696936998733 24536 1 18261392290528911565 29004967 10 18409454699515479944 5460574 1 9151173155847160685 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 126.45 3.18 1.16 0.62 0.4 0.22 -0.01 -0.61 0.11 -0.07 0.02 0 -0.01 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 235.266 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 79.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 18 13 4 14 3 16 2 11 10 17 9 12 7 15 8 6 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 8 1 -0.57 13 0.5 2 -0.65 3 -0.57 4 0.12 5 0.45 6 0.06 7 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 anion 3 2 3 7 anion 7 0 0 0 0 0 0 0 1 5