11419235 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 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -1 2 -1 5 -1 6 -1 7 -1 8 -1 19 1 20 1 21 1 22 1 23 1 24 1 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 25 26 26 27 28 29 29 30 19 20 19 20 21 22 23 24 21 22 23 24 19 25 26 20 27 28 21 25 29 22 26 30 23 27 29 24 28 30 27 31 28 32 33 34 30 35 36 1 1 2 2 1 1 1 1 2 2 2 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 25 13 15 27 31 1 1 26 13 28 16 32 2 1 27 14 25 17 33 2 1 28 14 18 26 34 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 34 35 36 -3.5431 0.3938 -3.4276 1.378 -0.7304 -1.9138 2.7257 2.8722 -2.6171 -0.8427 3.0869 3.2312 -1.597 1.0663 -1.1382 -1.0099 1.0672 1.2061 -2.9557 0.9365 -1.5239 -1.2753 2.3849 2.5284 -1.0165 -0.8975 0.5246 0.6442 0.1827 0.2603 -1.4688 -1.2796 0.7432 0.9305 0.3548 0.4376 -0.8753 -0.8789 1.3087 1.1082 -3.1481 2.579 -1.7262 1.2847 -2.9326 3.5176 -1.6234 1.3489 0.1281 0.0192 -1.3101 1.3328 -1.5062 1.3554 0.1919 0.0879 -2.5561 2.5682 -1.6269 1.3278 -1.1514 1.2994 -1.2191 1.2448 -0.8745 0.7264 -1.9863 2.2016 -2.11 2.1585 -1.2132 1.0014 1.2137 3.4288 0.8476 3.4226 -1.9564 -2.5137 -1.7658 -1.9041 -0.8112 -0.8139 0.4197 0.2832 1.0985 1.5422 -0.8274 -0.9488 -0.3771 -0.5087 1.0497 2.8982 -1.2281 -1.4636 -0.5891 -0.7249 0.6536 0.541 0.9512 0.8379 -1.3407 -1.4142 1.2086 1.0409 1.5572 1.3763 -2.3718 -2.4634 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AE3E6300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 163.0949 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 97.735 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18270137771619560675 10948715 1 18193579932397820252 11578080 2 17915721257947111841 12423570 1 12370430416039169757 144361 1 18265027211566889628 16945 1 17987255475875828424 18981168 100 17773007921447725305 20691752 17 17387441032437885481 22112679 90 18119226592482805345 22344851 262 18049468094301269421 23419403 2 17192079553022241615 2748010 2 18263926523202925668 5845 1 13758071857850695498 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 487.18 3.97 3.19 2.75 0.15 0.01 -1.99 -0.24 0.14 1.21 2.24 -0.55 0.26 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1083.068 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.52 10 -0.52 11 -0.52 12 -0.52 13 -0.53 14 -0.53 15 -0.53 16 -0.53 17 -0.53 18 -0.53 19 1.03 2 -0.52 20 1.03 21 1.03 22 1.03 23 1.03 24 1.03 25 0.54 26 0.54 27 0.54 28 0.54 29 0.54 3 -0.52 30 0.54 4 -0.52 5 -0.52 6 -0.52 7 -0.52 8 -0.52 9 -0.52 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 15 17 25 27 29 rings 5 16 18 26 28 30 rings 6 13 14 25 26 27 28 rings 7 13 15 16 25 26 29 30 rings 7 14 17 18 27 28 29 30 rings 30 4 4 0 0 0 0 0 1 1