3016 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 17 8 7 7 6 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 2 3 3 3 4 4 5 5 5 6 7 8 8 8 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 14 9 6 9 13 7 8 6 7 11 12 10 9 21 22 16 17 14 23 15 24 25 26 27 15 28 18 29 19 30 20 31 20 32 33 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 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 21 22 23 24 25 26 27 28 29 30 31 32 33 0.2998 2.4289 2.3415 -0.1275 0.5201 1.8007 -0.4428 1.2493 2.0448 -1.8571 0.0713 2.5651 3.3093 0.8626 2.1038 -2.1429 -2.8735 -3.4655 -4.196 -4.4919 1.6513 1.3201 -0.9008 3.5573 2.9927 4.2923 3.3958 2.7349 -1.3671 -2.6684 -3.6956 -4.9958 -5.5215 -4.4445 3.3083 1.0154 1.7954 -0.467 -0.2803 0.6574 1.9939 2.1785 0.481 -1.7562 -1.4316 1.1136 -2.8718 -2.7105 -0.3511 1.1501 -0.5164 0.9846 0.1513 1.1906 2.9125 -1.8947 -1.3598 0.4933 0.7998 2.1449 -3.5692 -0.8594 1.797 -1.1591 1.5032 0.0237 0.8123 -0.1483 -0.5545 1.0323 0.3159 -0.2451 0.5126 1.4332 0.1656 0.0728 0.656 -0.5207 -1.6471 0.4008 -0.1989 -1.0027 0.7437 -1.4139 0.3325 -0.7463 2.0604 2.0262 1.1256 -0.9594 -2.4915 -1.2828 -2.0021 -0.4136 -1.5676 1.592 -2.2588 0.8532 -1.0674 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000BC800000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 82.4809 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.383 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18409445886892000258 12400797 292 18271808990597071518 12553582 1 17979912714235972211 12716301 132 17620457439425547808 12730499 353 18335146427346507419 13004483 165 17255388328595282779 13140716 1 18410288138088269011 13583140 156 16952519445478926568 14787075 74 18201708532268912210 15375462 189 18198062482812401539 16945 1 18336830796864875944 18186145 218 18339644537478640189 20291156 8 17908983201774095947 20645477 70 18272079479806841215 21452121 199 17829876651459250042 21452121 99 18048310347581172744 21634736 98 18272369750196332247 22112679 90 17700704964512895209 22182313 1 17481163601627778516 2255824 54 18410852135929190615 22907989 373 17326618505625813220 23388829 49 18051696542752468714 23419403 2 17608412065883157130 23598291 2 18057052311041047181 238 59 18410295830448483875 25 1 18409735087918283620 257057 1 17689707572029081682 2748010 2 17262159636663430250 3060560 45 18335415807120760988 3323516 105 18340772658147091335 34934 24 17834957468815442632 352729 6 18052257594272361984 4409770 3 17331107812044899804 458136 41 18261969491452976203 474 4 18337947991063277357 633830 44 18272094949968376469 6442390 28 18191597552015167355 7364860 26 18272359850280656715 81228 2 10373667379450712459 84936 182 18272647986746966649 9981440 41 16767018721570043680 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 397.63 6.14 4.05 1.23 7.14 3.07 -0.18 -1.58 -2.28 -4.1 1.23 0.01 -0.24 -0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 862.842 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 217.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 0.09 11 -0.15 12 -0.15 13 0.3 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.48 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.7 5 0.09 6 0.12 7 0.28 8 0.31 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 4 acceptor 6 10 16 17 18 19 20 rings 6 5 6 11 12 14 15 rings 7 3 4 5 6 7 8 9 rings 20 0 0 0 0 0 0 0 1 1