87 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 6 6 6 5 14 7 15 7 5 6 7 8 9 10 11 12 13 1 1 1 1 2 1 1 1 1 1 1 1 1 1 4 5 6 7 8 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -1.8799 1.8701 0.8752 -0.2302 -1.5962 0.0904 0.8708 -0.2542 -2.3925 -1.6167 1.0627 -0.6672 0.1345 -1.8942 2.5755 1.1084 0.3634 1.023 -0.6469 -0.1597 -2.0181 0.3299 -0.7 -0.8555 -0.0414 -2.3756 -2.7534 -1.9838 0.9923 0.9976 0.4095 0.853 -1.0761 0.3184 -0.1707 -0.2666 -0.0674 1.4142 0.1133 -1.2591 0.0895 0.0231 -1.3609 1.3748 0.6032 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000005700000006 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.4101 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 16714656 1 17762648451776852663 18185500 45 17539966595170412582 20096714 4 18114753744705359389 21040471 1 18412269462193810027 24536 1 18187939347790152697 29004967 10 17612333860735234699 5943 1 13600699179188775846 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 126.45 2.03 1.59 0.85 0.25 0.85 -0.08 -0.8 0.33 0.16 -0.17 -0.24 -0.14 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 231.829 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 80.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 6 10 7 5 3 1 8 9 4 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 8 1 -0.68 14 0.4 15 0.5 2 -0.65 3 -0.57 4 0.06 5 0.28 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 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 6 hydrophobe 3 2 3 7 anion 7 1 0 1 0 0 0 0 1 1