1018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 14 9 4 8 5 9 6 10 7 11 8 12 13 1 1 2 1 2 2 1 1 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.2636 2.4253 -0.2972 0.2702 -0.4464 -1.8346 -2.4551 -1.6487 1.7229 0.0408 -2.432 -3.5357 -2.0834 3.2443 -1.1725 1.0948 -1.1713 0.0558 1.2417 1.1632 -0.0811 -1.2079 0.0774 2.2109 2.07 -0.1663 -2.202 -1.1457 0.0009 -0.0014 0 0.0009 0.001 0.0003 -0.0006 -0.0008 -0.0004 0.0013 0.0003 -0.0011 -0.0015 0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003FA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.2119 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.444 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18266731566264477497 12897270 3 18339081596130639804 14325111 11 18410855434448236673 16714656 1 18410857668010422781 16945 1 18338517576661737893 18185500 45 18264771145579811271 19973954 147 18411421695868974432 21040471 1 18338798909867675969 23552423 10 18260831496728395406 2748010 2 18410575076125898525 29004967 10 18261679293081027017 369184 2 18411979161159493961 5084963 1 18271802359204327321 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 168.5 3.41 1.47 0.59 0.92 0.02 0 -0.01 0 -0.11 0 -0.05 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 352.766 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 94.2 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 14 1 -0.65 10 0.15 11 0.15 12 0.15 13 0.15 14 0.5 2 -0.57 3 -0.62 4 0.4 5 -0.15 6 -0.15 7 -0.15 8 0.16 9 0.63 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 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 1 2 9 anion 6 3 4 5 6 7 8 rings 9 0 0 0 0 0 0 0 1 1