129677 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 28 9 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 14 14 15 16 16 11 11 12 26 12 15 27 17 28 8 21 22 9 11 12 10 18 19 13 14 20 15 23 16 24 17 17 25 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 8 7 11 9 12 2 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 28 -3.029 -0.8658 -2.3059 -2.0325 3.3344 4.299 -3.2611 -2.0107 -0.8373 0.5391 -1.9259 -2.125 1.3062 1.0045 2.576 2.2742 3.06 -0.8164 -1.0181 -1.8449 -3.3851 -4.06 0.9275 0.4071 2.6463 -2.3564 2.8384 4.7002 -1.7534 -1.6078 2.2338 0.7285 -1.9158 0.4902 -0.0052 -0.0798 0.2453 0.3076 -1.4925 0.9708 -0.8436 1.5144 -0.7861 1.5719 0.4217 -0.4924 1.2054 -2.2674 0.9341 -0.1872 -1.7823 2.4192 2.5162 2.8901 -2.6533 -0.3955 0.8253 0.9128 0.1197 1.7872 -0.1528 0.8488 -1.2946 -0.5185 -1.4757 -0.8536 0.0751 0.5897 -0.7906 -0.3591 -0.2161 0.2154 0.2868 -2.2914 -1.9816 -0.6941 -1.6702 -0.688 -1.1859 -0.4155 0.6036 0.847 -0.5478 0.8137 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001FA8D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.0634 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.659 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 22 18341896337518691334 12251169 10 18410577296761302884 12382932 28 18411418389013026088 12491281 212 17489030349008935776 12696612 119 18341059604732847716 12932764 1 17346599707383656836 13024252 1 13334730224560431965 13296908 3 18333736801552191118 13764800 53 16558208033007743577 14144814 61 18413107251652599372 15775835 57 17385991867200515826 16945 1 18270121347712158732 18981168 100 15337743520284677329 200 152 18058717130596200791 20201158 50 18336256916457212638 20279233 1 18114173134136476486 20361792 2 16153430583620577783 20525323 117 17418099823298670501 21501502 16 18335993046567240092 23402539 116 18342443868803323069 23559900 14 18409721851298374342 2748010 2 18271529702106699124 74978 22 18334298651703717508 81228 2 16951678087234507228 8809292 202 18266181626067591534 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 306.85 5.9 1.91 1.21 2.75 0.04 -0.03 0.49 -1.07 -0.21 -0.31 -0.7 -0.04 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 647.166 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 171.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 23 29 12 20 26 17 8 14 22 9 15 25 4 19 28 30 7 3 21 13 18 16 11 6 24 10 5 27 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.34 10 -0.14 11 0.68 12 0.66 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.08 2 -0.34 21 0.36 22 0.36 23 0.15 24 0.15 25 0.15 26 0.5 27 0.45 28 0.45 3 -0.65 4 -0.57 5 -0.53 6 -0.53 7 -0.99 8 0.33 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 cation 1 7 donor 3 3 4 12 anion 6 10 13 14 15 16 17 rings 17 1 1 0 0 0 0 0 1 18