6036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 9 11 7 20 8 21 10 22 11 23 12 24 8 9 13 10 14 12 15 11 16 17 18 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 2 9 8 13 2 1 8 3 7 10 14 1 1 9 1 7 12 15 1 1 10 4 11 8 16 2 1 11 1 5 10 17 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.8173 0.3542 -2.058 -2.7815 -0.8271 3.4744 0.2831 -1.1482 1.2348 -1.5386 -0.4795 2.6692 0.5755 -1.2392 1.2226 -1.6969 -0.4761 2.7543 3.0648 0.2458 -2.9537 -2.9932 -0.4254 3.1069 0.9667 -1.6649 -1.9912 0.7905 2.584 0.6143 -1.3703 -0.9793 -0.211 0.3496 1.4188 -0.5074 -2.2817 -0.9039 0.0165 0.2205 1.6989 -0.6761 -1.3811 -0.8344 -1.6951 1.6458 3.3442 1.382 -0.2366 -1.2463 0.0968 0.4197 -0.5964 0.3595 0.1503 0.5197 0.4651 -0.1266 0.1511 0.0437 0.6823 1.6105 1.5391 -1.2041 1.2121 -1.0345 0.5697 -1.7397 0.3332 0.008 -0.1425 -0.1109 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000179400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.1627 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.97 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 18337970999028664689 13024252 1 17095235930214896034 16945 1 18335414621688252760 18185500 45 17045420631673071783 193761 8 17400077474715111345 20588541 1 18341618070655717019 20871998 184 18271527588640086127 21040471 1 18120373146860967936 23235685 24 18341045220713163561 23402539 116 18340756096790153927 23552423 10 18114746052693076378 2748010 2 18266738163276260541 369184 2 17822284678493624154 5084963 1 18128260179864015482 528886 8 18412258437018023187 6333449 129 18341887528466940264 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 211.74 3.57 2.14 0.78 2.08 0.4 -0.11 0.36 0.54 -0.99 -0.39 0.02 -0.14 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 422.564 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 123.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 6 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.56 10 0.28 11 0.56 12 0.28 2 -0.68 20 0.4 21 0.4 22 0.4 23 0.4 24 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.68 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 6 1 7 8 9 10 11 rings 12 5 4 1 0 0 0 0 1 1