17756737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 5 8 6 14 7 15 8 6 7 9 10 11 12 13 16 1 1 1 1 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 14 15 16 0.5657 -1.6135 -0.8852 2.3982 -0.297 -1.6602 -0.3883 1.8803 0.0911 -1.9402 -2.4358 0.6007 -1.0553 -2.4955 -0.9262 2.4361 0.1852 2.0222 -2.1782 0.4134 0.034 0.6035 -1.4466 0.3663 0.593 0.3518 0.25 -1.8483 -1.6089 2.3556 -3.1122 0.4676 0.7866 -0.0823 0.4213 -0.6098 -0.3432 0.027 -0.6945 0.495 -1.2044 1.0551 -0.6599 -0.937 -1.5471 0.1555 0.1539 1.4398 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 010EF24100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 12.4259 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 9853148026463923783 16714656 1 18339645636926548469 20653091 64 17405429897440574369 21040471 1 18340478972261717152 23552449 1 18195803192190746856 29004967 10 17546160170039880858 5084963 1 18201434727476083305 5943 1 12519478515651122619 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 141.16 2.5 1.89 0.81 1.38 0.48 0.01 -0.98 0.12 -1.27 -0.04 0.14 0.11 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 258.81 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 88.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 20 9 19 16 14 18 21 12 8 2 5 6 15 7 17 4 13 11 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.43 14 0.4 15 0.4 16 0.06 2 -0.68 3 -0.68 4 -0.57 5 0.28 6 0.28 7 0.28 8 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 8 0 0 0 0 0 0 0 1 1