79085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 2 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 20 -0.4855 0.5006 -1.6897 1.7049 -2.8454 -2.0165 2.9607 1.8708 -3.4566 -3.4552 -2.4871 -1.5961 -3.0997 -1.6021 2.7019 3.5523 3.5458 2.9349 1.4242 1.4208 -0.4693 0.5074 0.0144 0.0236 -0.9523 1.4884 0.8618 -1.474 -0.7865 -0.7841 -1.9854 1.9589 1.6376 1.9597 1.9237 0.6288 0.6381 -1.7293 -1.9065 -1.9124 -0.0007 -0.0004 0.0003 -0.0013 -0.0019 0.0023 -0.0012 0.0029 0.8894 -0.8937 -0.003 0.8953 0.0062 -0.8931 -0.0077 -0.8904 0.8945 0.0015 0.9031 -0.8927 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000134ED00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.1992 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 11.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18410854403597875077 12932764 1 17489298702691544006 14325111 11 18410573976587916288 14390081 3 18413669119153241608 15310529 11 18343580741771357855 19973954 147 18411139091220990868 21040471 1 18410575119471301122 23552423 10 18261676965193174954 29004967 10 18334298677563075082 3248919 1 18338224986177705451 5460574 1 9223238441902314978 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 154.67 4.66 1.45 0.6 0.19 0.01 0 -0.12 0 -0.1 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 280.141 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 101.4 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 8 1 -0.45 2 -0.45 3 0.33 4 0.33 5 0.06 6 0.06 7 0.06 8 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 1 2 acceptor 8 0 0 0 0 0 0 0 1 1