7148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 5 5 6 6 7 7 7 8 8 9 9 10 4 4 7 11 12 4 5 6 8 13 9 14 15 16 17 10 18 10 19 20 2 1 1 1 1 1 2 1 1 1 2 1 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 15 16 17 18 19 20 1.7834 2.2593 -0.1329 1.306 -0.6484 -0.9978 3.73 -2.0285 -2.378 -2.8933 2.0661 2.0537 -0.0145 -0.6214 3.987 4.3596 3.9712 -2.4304 -3.0518 -3.9679 -1.4883 0.8735 -0.1248 -0.335 1.1714 -1.2193 0.4875 1.3733 -1.0173 0.2789 1.466 1.481 2.0524 -2.2388 -0.1134 1.3825 -0.101 2.3823 -1.8691 0.436 -0.0034 -0.0061 -0.0011 -0.0031 -0.0018 0.0011 0.0097 -0.0001 0.0027 0.0021 -0.907 0.8821 -0.0043 0.0016 -0.8688 0.0089 0.901 -0.0007 0.0044 0.0034 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001BEC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.3167 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18338790234060060129 11062470 55 16443059517082689605 12897270 3 18411981390237010052 12932764 1 17489579073888130810 13024252 1 16008464348233890089 13380535 21 18339938029741877962 13380535 76 18410290307083747730 14325111 11 18410855464829440896 14390081 3 18341892995754722584 15775835 57 18410297977673623521 16945 1 18410575127808015149 19973954 147 18339645533773597220 20201158 50 18412543223382818346 20645464 45 18202287999970104439 20871998 184 18201162169136640911 21040471 1 18338517422153652549 21501502 16 18340484461135034354 23235685 24 18410005541993062428 23402655 69 18269258094516151293 23552423 10 18261674774796874715 2748010 2 18337957766382060271 369184 2 18333448720810011307 5084963 1 18128248987368749715 6333449 129 18341328967796041557 7364860 26 18270117886380422790 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 199.93 4.99 1.49 0.61 2.99 0.08 0 -0.65 -0.01 -0.35 0 -0.02 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 409.256 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 116.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 8 3 2 6 5 7 4 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.57 10 -0.15 13 0.15 14 0.15 18 0.15 19 0.15 2 0.06 20 0.15 3 0.09 4 0.42 5 -0.15 6 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 7 hydrophobe 6 3 5 6 8 9 10 rings 10 0 0 0 0 0 0 0 1 2