1035428 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 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 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 13 13 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 25 25 26 26 27 28 28 28 12 24 28 8 14 16 14 38 39 19 7 8 12 13 15 29 9 10 30 31 11 32 33 12 34 35 14 19 17 18 20 21 22 36 23 37 25 40 26 41 24 42 24 43 27 44 27 45 46 47 48 49 2 1 1 1 1 1 1 1 1 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 7 6 13 15 29 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 -1.6608 -5.5159 1.8093 1.779 -1.2615 0.0124 -0.8444 1.253 2.1054 1.6773 0.1899 -0.5682 -0.0768 1.1703 -2.1046 3.043 -3.3538 -1.9862 -0.7319 3.0324 4.2588 -4.5031 -3.1355 -4.3939 4.2329 5.4594 5.4463 -5.3329 -1.1404 2.0699 3.1527 2.2318 1.9311 -0.1071 -0.0861 -3.4535 -1.0154 2.7031 1.3138 2.0927 4.282 -5.4807 -2.9788 4.2228 6.4042 6.3811 -4.8031 -4.8492 -6.3285 -2.9825 0.7226 0.213 2.491 2.8524 -1.3456 -0.2543 -1.0898 -2.2059 -3.6016 -3.7892 -2.7281 1.0438 1.26 0.0096 0.4992 -0.2265 0.4819 2.0439 0.9632 0.3157 0.0136 0.722 0.4878 1.2427 0.5953 1.0587 1.2069 -0.6216 -2.1346 -2.1059 -4.3564 -3.746 -4.7727 -3.7287 -0.5951 0.6697 2.659 3.229 1.1102 -0.0435 -0.1705 1.0897 1.6035 0.4523 1.2764 0.4791 2.1896 1.3376 1.1154 -1.7682 0.2872 1.2201 2.9696 0.6776 1.2907 0.205 -0.3839 0.0531 -0.1456 0.61 1.5342 1.0241 0.4658 -0.3837 1.026 -0.8355 2.328 -1.7004 0.2777 0.2728 -1.5885 -1.0344 -2.3534 -0.3751 -1.6907 -3.0977 2.2855 -1.4783 -0.0832 -0.5157 1.1114 0.234 -1.2038 2.043 -1.2853 0.8452 1.7324 -2.2269 1.3036 0.7099 -2.5968 -3.3778 0.1409 -2.199 -3.7217 -3.1049 -3.5343 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000FCCA400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.3433 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.787 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17410531730225332577 10165383 225 18335151911961689577 105312 117 18187082892361466294 11069576 57 18055620729564163095 11445158 3 17611795374995231113 11513181 2 17413039686532223294 11578080 2 17752511801294591409 12293681 160 18273213101373850698 12553582 1 17703788107224029091 12788726 201 17416696739224993033 13103583 49 10303537264178202479 13140716 1 17984441881808366242 13149001 5 18057039331412463136 133893 2 18045517313248213170 13540713 5 17913217455301117402 13583140 156 17096669736849513160 13911987 19 18339089271237210732 15163728 17 17822016354691131669 15420108 30 12396840239094358609 17349148 13 18342181025421148434 17492 54 18201711851851474599 17980427 23 17838339580106446882 19319366 153 18341039740530794191 20642791 105 18191582158931765962 20715895 44 18041271059085870068 22393880 68 18058430145503380095 23559900 14 17532642430770401667 238 59 18268690806355558183 25147074 1 17984995786428695632 266924 1 17986115101876477056 2748010 2 17841156863644996706 3298306 158 18409164424272443238 3472631 163 16588014689751948437 350125 39 18120950648095523299 3633792 109 18337388237298468212 44802255 64 17750538315615018430 465052 167 10303809912654325324 57527295 17 18129649817323803285 6669772 16 18057865022238426096 70251023 43 16917071065891992888 7471813 234 17841414956672541523 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.55 10.08 3.37 2.45 0.55 4 -0.17 -6.06 -8.74 -0.84 0.8 1.9 -2.44 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1204.771 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.57 11 0.06 12 0.49 13 -0.07 14 0.2 15 -0.14 16 0.1 17 -0.15 18 -0.15 19 0.49 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.3 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.56 6 -0.12 7 0.42 8 -0.04 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 6 15 17 18 22 23 24 rings 6 16 20 21 25 26 27 rings 6 3 6 7 8 13 14 rings 6 6 8 9 10 11 12 rings 28 1 1 0 0 0 0 0 1 10