65833 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 29 30 31 32 33 34 35 36 37 38 39 40 8 7 7 6 6 6 6 6 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 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 9 9 12 13 7 26 27 5 6 8 9 6 7 19 20 21 22 23 10 11 14 24 15 25 17 28 29 18 30 31 16 32 16 33 34 35 36 37 38 39 40 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 4 5 8 6 9 2 1 5 4 7 6 19 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 29 30 31 32 33 34 35 36 37 38 39 40 1.331 1.5527 1.5335 0.1138 0.517 0.598 1.777 -1.3163 1.0531 -1.9243 -2.0672 2.8654 0.7928 -3.269 -3.412 -4.0128 3.9385 -0.0713 -0.252 -0.071 1.5851 2.2859 2.5015 -1.3631 -1.6415 0.9997 2.4257 3.1035 2.8444 0.1748 1.4976 -3.7373 -3.9911 -5.0597 3.7464 3.9778 4.9207 0.54 -0.7796 -0.6404 0.5231 -1.3226 3.7173 0.5998 1.9547 0.7704 2.5878 0.2791 -0.0673 0.5868 -0.3356 -1.7887 -2.252 0.2828 -0.6396 -0.3302 -1.3979 -3.1679 2.6827 0.799 0.408 2.9979 1.9046 1.0717 -0.604 4.4357 4.1471 -1.3243 -2.873 -1.7382 -2.8547 0.5249 -1.1192 -0.5672 -1.8434 -0.3113 -1.737 -3.7687 -2.5976 -3.852 1.6301 0.2263 0.5269 -0.3634 -0.849 -1.7669 -0.3822 -0.1388 0.5895 1.0826 -1.1459 0.6522 -0.6045 1.2947 -0.9338 0.2866 -0.3499 0.2457 -1.0873 -2.6189 -2.0373 -1.2639 0.0671 1.877 -2.1075 0.0386 0.769 1.6156 0.8037 -1.3341 -1.1896 2.2441 -1.7174 0.4518 -1.3312 -0.4801 -0.0071 0.927 0.8543 -0.3912 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001012900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.2872 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17842804855519128329 11680986 33 18191026909395419658 12326174 3 18040151833658516377 12423570 1 13604645279081362844 12553582 1 18265050241124008659 12759256 9 18408324375955852703 13132413 78 18200038313270071600 14955137 171 18196397881857709042 15209289 33 18201436935132004242 16945 1 18335132137484054136 1813 80 18199480878439598782 19765921 60 17842568619469557761 20645477 70 18188195607467783303 20671657 1 18339083816443966014 20711985 327 18340209587507181622 21061003 4 18262519187021284111 21330990 113 16700347304373441406 21524375 3 17769662223560863213 22112679 90 18053971496492480828 2255824 54 18413111688153440543 23402539 116 17823984420597068730 23419403 2 14208078885728522243 23557571 272 17976259037223077118 2748010 2 18120343529083324212 305870 269 18266466588378957037 4340502 62 18050574238213365547 576247 118 18043540408225610151 589210 1 17975978979343084710 6443956 14 18265332807380660429 7364860 26 18410577326747115037 81228 2 17468196639366367380 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 354.6 5.38 3.2 1.34 2.36 1.18 0.05 -1.96 -0.58 -2.9 -0.11 0.33 0.24 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 732.486 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 204.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 7 10 9 11 8 6 2 4 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.57 10 -0.15 11 -0.15 12 0.3 13 0.3 14 -0.15 15 -0.15 16 -0.15 19 0.1 2 -0.66 20 0.1 21 0.1 24 0.15 25 0.15 26 0.36 27 0.36 3 -0.99 32 0.15 33 0.15 34 0.15 4 0.03 5 -0.19 6 -0.2 7 0.37 8 -0.03 9 0.63 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 3 cation 1 3 donor 6 8 10 11 14 15 16 rings 18 2 2 0 0 0 0 0 1 1