12753 1 2 3 4 5 6 7 8 9 10 11 12 8 7 6 6 6 6 6 1 1 1 1 1 1 -1 2 1 1 2 2 3 3 4 4 5 5 6 6 7 2 3 4 5 8 6 9 7 10 7 11 12 1 2 1 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 -2.2883 -1.0146 -0.3131 -0.3132 1.0778 1.0777 1.7737 -0.9245 -0.9247 1.6145 1.6143 2.8597 0 0.0001 1.1903 -1.1902 1.2038 -1.2039 0 2.0808 -2.0807 2.1473 -2.1474 -0.0001 0.0003 -0.0004 -0.0001 -0.0001 0 0.0001 0.0001 0.0001 -0.0001 0.0002 0.0003 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000031D100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.8664 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 16714656 1 18410864260927582118 18185500 45 18412821378334101911 20096714 4 18339080513693269098 21040471 1 18194683889306061668 23552423 10 17684945604565726974 29004967 10 18334019375734347241 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 133.21 2.15 1.48 0.59 0.71 0 0 0 0 -0.27 0 -0.05 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 272.2 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 77 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.75 10 0.15 11 0.15 12 0.15 2 0.57 3 -0.06 4 -0.06 5 -0.15 6 -0.15 7 -0.15 8 0.15 9 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 anion 6 2 3 4 5 6 7 rings 7 0 0 0 0 0 0 0 1 1