247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -1 3 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 2 1 1 1 1 1 1 1 1 1 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 1.6647 2.262 -1.0834 0.1619 -1.0382 -2.3212 -1.1363 1.4905 0.0791 0.1264 -0.9745 -1.9562 -0.1682 -2.3458 -3.2062 -2.2591 -0.9357 -0.4275 -2.1438 1.2167 -0.9886 -0.0428 -0.4053 -0.7338 -0.497 1.4649 -0.0141 0.0855 -1.4889 -1.8137 -0.485 -0.3778 0.0231 -0.2465 -1.579 1.9597 1.7647 1.7231 -0.0588 -0.0737 -0.0052 0.7909 -1.3605 0.7548 -0.2061 0.1585 1.7688 0.9618 -1.1971 -1.9018 -1.9193 1.717 0.1624 0.9049 0.7486 -0.9811 -0.5495 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000000F700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.7916 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.352 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15310529 11 18410301293688893998 16714656 1 18202847664489802597 18185500 45 17913757586008846662 20096714 4 18261950726440231616 21040471 1 17755289072470229993 24536 1 18115009870869426576 29004967 10 18261959672930774017 5084963 1 18202281368698958979 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.92 2.87 1.26 1.01 0.54 0.45 -0.22 -0.38 0.31 0.02 -0.14 -0.43 -0.25 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 269.236 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 97 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.9 2 -0.9 3 -1.01 4 0.4 5 0.5 6 0.5 7 0.5 8 0.91 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 1 3 cation 3 1 2 8 anion 8 0 0 0 0 0 0 0 1 1