72 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 10 7 15 9 16 11 17 11 6 8 11 7 12 9 10 13 10 14 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -2.202 -3.1994 3.0463 2.887 0.8998 0.0228 -1.3552 0.399 -1.8558 -0.9788 2.3364 0.3994 1.0458 -1.3559 -3.1157 -3.3599 4.0136 1.8803 -0.7136 -0.9893 1.2781 -0.054 1.0307 0.8134 -1.3559 -0.4886 -1.5733 0.1723 2.0508 -2.2288 -2.5926 1.5456 -1.6729 -0.8258 0.0009 0.0004 0.0021 -0.0003 -0.0012 -0.0006 0.0001 -0.001 0.0002 -0.0003 -0.0002 -0.0003 -0.0012 -0.0001 0.0014 0.0003 0.0033 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000004800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.6331 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.508 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12032990 46 18336835302671133059 12897270 3 18410291414984505855 12932764 1 17561077042540958214 13380535 76 18194679268264006191 14325111 11 18410575067668014436 16945 1 18338797939104723367 193761 8 17906452121806557059 19973954 147 18410857668058070932 20871998 184 18129105700211345943 21040471 1 18338798914115034084 23402655 69 18196635334511613901 23552423 10 18333170557343035926 2748010 2 18339081488582254237 369184 2 18342455962840410370 5084963 1 18272652337590515546 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 202.9 4.24 1.7 0.58 1.19 0.16 0 0.25 0 -0.41 0 -0.01 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 431.298 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 113.3 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 17 1 -0.53 10 -0.15 11 0.63 12 0.15 13 0.15 14 0.15 15 0.45 16 0.45 17 0.5 2 -0.53 3 -0.65 4 -0.57 5 0.09 6 -0.15 7 0.08 8 -0.15 9 0.08 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 6 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 11 anion 6 5 6 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 12