59680344 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 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 7 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 20 21 21 22 22 23 24 26 26 27 28 28 28 29 29 29 30 30 30 23 28 24 29 25 30 17 11 12 16 9 11 10 17 33 9 10 13 12 15 18 31 19 32 17 21 22 20 34 26 35 27 36 20 37 40 24 38 23 39 25 25 27 41 42 43 44 45 46 47 48 49 50 51 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 2.484 5.4467 4.9973 1.1162 -3.3969 -2.3959 -0.475 -2.9102 -2.9646 -1.6926 -2.6643 -3.5874 -4.1071 1.9163 -1.6717 -3.819 0.8144 -2.341 -4.0863 -2.8687 3.1813 1.6865 2.7213 4.216 3.986 -3.5114 -2.7465 1.1638 6.3604 5.1486 -4.1315 -5.0683 -0.5606 -0.7796 -4.3848 -1.7705 -5.0182 3.3723 0.7113 -2.8542 -3.8161 -2.5099 0.9051 0.4252 1.1522 5.9617 6.5676 7.2962 5.9921 5.361 4.2485 2.3529 -0.9054 1.657 -3.3108 1.9096 0.5713 -1.5903 -1.6018 -0.1744 -2.279 1.8243 0.6261 -2.3179 -1.1281 -3.6725 3.1123 -2.1256 3.0507 -3.7115 -4.3888 -1.4821 0.1615 1.0968 -0.5468 0.7425 4.2631 4.218 2.6332 -1.4518 2.4673 0.4086 -1.8116 -0.5857 -4.2789 3.0738 3.0294 -4.2694 -2.4822 0.3947 -5.4741 5.2248 5.161 2.0295 2.5442 3.6794 -2.3775 -0.7294 -1.6799 3.1441 1.8471 3.0657 -1.07 0.8116 -0.1399 -0.1912 -0.3645 1.122 -0.01 0.0592 0.1206 -0.0044 0.8164 -0.808 0.0641 -0.1095 -0.0632 -0.9241 -0.0998 1.4682 0.0053 -0.0584 0.3601 -0.589 -0.599 0.3502 -0.1293 -0.3041 0.932 -1.5313 -0.1375 1.0235 -1.7179 0.118 0.1036 -0.1074 -1.847 2.3899 0.0105 0.742 -0.9965 -0.1023 -0.6984 1.4128 -2.4079 -0.7272 -1.8546 -0.5645 -0.9333 0.3799 0.8621 1.9001 1.1963 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038EA65800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.1194 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.872 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410855478505581600 100830 39 18340203107319826040 10439779 11 18267009579945843216 10670039 82 18193855940498491668 10937287 8 18123470471549053089 11014199 57 18335707207740148566 11370993 70 18267300920104190905 11513181 2 17843114797222280559 12107183 9 18046615712643444738 12788726 201 18120672458842198935 12978246 48 18337116665830897233 1361 2 18048029667601309981 138480 1 16609136007357574507 14363568 33 16899071764640838707 14394314 77 18123196963874125585 15003188 8 18118961382421117984 15320467 1 18338797801734971800 15400415 2 18050285865140447764 15420108 30 18120367653466291619 17844677 252 18410579522082363570 20642791 105 18409441471543638075 21033650 10 18190485872919095702 3117164 225 18265602205315919914 350125 39 18337675337806922454 4144715 1 18408892828470015554 463206 1 17831305260972123331 469060 322 18123486122272905835 474 4 17546725955336180361 550186 7 18129111176600168756 6328613 192 18334022671029525684 6523845 18 17766034643080208777 653340 110 18339637953467933056 9981440 41 18193556671461399339 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.97 11.57 6.38 1.03 15.48 0.46 0.02 1.3 0.97 -8.79 0.2 -0.07 0.92 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1275.194 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 17 52 27 51 47 10 32 43 22 30 3 16 21 33 18 9 31 48 5 38 34 19 14 13 20 15 1 49 8 44 35 45 29 23 26 28 50 11 41 4 25 40 36 39 24 37 46 12 7 42 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.36 10 0.12 11 0.14 12 -0.3 13 -0.15 14 0.09 15 -0.15 16 -0.18 17 0.54 18 -0.11 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.08 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 0.33 6 -0.57 7 -0.55 8 0.05 9 0.17 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 5 6 11 cation 5 5 6 9 11 12 rings 6 14 21 22 23 24 25 rings 6 5 11 16 18 26 27 rings 6 8 10 13 15 19 20 rings 30 0 0 0 0 0 0 0 1 2