11027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 8 3 4 6 7 4 5 12 13 14 8 9 15 8 16 17 10 11 18 19 20 21 22 23 24 25 26 27 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 6 7 3 1 3 2 4 5 12 3 1 5 3 8 9 15 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 25 26 27 -2.3564 0.7036 -0.2899 0.4624 -1.6763 0.0053 2.0076 -1.4611 -2.3027 3.05 1.8576 -0.0696 -0.0747 1.2166 -2.3107 0.1334 0.3049 2.417 -1.6891 -3.2938 -2.4115 2.7481 4.0203 3.1833 1.5916 2.8016 1.0889 1.6683 -0.1118 -1.2283 -0.9868 -0.6679 1.2062 -0.2545 0.8436 -1.1281 0.7595 -0.1003 -2.1302 -0.5704 -1.7124 -0.9257 1.8159 1.7781 -1.2579 -0.8401 -0.6827 -2.2175 1.7915 0.5888 0.6619 0.9189 -0.3471 -0.7757 -0.0021 -0.4321 -0.3494 -1.6315 -0.1521 -0.2846 0.2717 -0.1326 1.1529 -0.2377 1.7976 0.2032 -2.4757 -1.9134 -1.0066 -1.184 0.5955 0.092 2.0141 1.2893 1.1699 -0.0306 0.2405 -1.3205 2.093 2.296 2.1875 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002B1300000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.3334 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 18339363066796519931 12423570 1 18057063481976671222 13024252 1 15864615202953253614 137420 1 13082693691971972996 13839132 238 18269000786465658149 14128692 85 16372141120202339147 15076042 46 18261944146703172266 15219456 202 18129114350290992510 15557651 10 17489596696297169346 16945 1 18340764969812642742 20645464 45 16987983020891209210 20653085 51 13470417724359706882 21040471 1 18130495358343772844 21922407 69 17458336434026591856 23235685 24 18271523091862269501 23236772 104 17749958863553005544 25610 171 18411975858329851577 2748010 2 18269849631043608535 29004967 10 14345796019958428308 369184 2 17240468204840248516 5084963 1 17703506709145363974 81228 2 16983755514367524566 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 220.51 3.58 1.44 1.33 0.89 0.33 0.27 0.54 0.94 -0.77 -0.15 0.38 -0.42 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 454.042 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 131.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 4 6 13 3 14 5 9 11 10 12 1 2 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.57 12 0.1 13 0.1 14 0.1 2 -0.19 3 -0.19 4 -0.2 5 0.16 6 0.16 7 0.09 8 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 3 7 10 11 hydrophobe 6 2 3 4 5 6 8 rings 11 3 0 3 0 0 0 0 1 3