21002832 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 8 7 7 7 7 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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 22 23 23 23 24 25 25 25 22 25 6 7 11 8 9 10 11 21 15 21 8 26 27 9 28 29 30 31 32 33 13 14 12 15 17 16 34 18 35 20 19 23 22 36 19 37 38 24 39 40 24 41 42 43 44 45 46 47 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 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 4.0799 0.2539 -2.2439 1.3288 3.7222 -0.5761 -0.4532 -1.5009 -1.3789 -3.5519 1.4415 2.6512 -4.4412 -3.9743 3.7989 -5.7529 2.7435 -5.2861 -6.1753 5.0283 2.4915 3.9848 -6.704 5.1284 5.3858 0.0642 -1.1435 -1.0325 0.2576 -2.1555 -0.8928 -0.7804 -1.9482 -4.1254 -3.3196 1.8628 -5.6154 -7.195 5.9379 2.4365 -7.1904 -6.1854 -7.477 6.129 5.2738 5.8375 6.0278 2.8744 -0.468 0.7699 -2.5051 -2.5928 -0.8047 0.0715 0.3629 1.2154 0.3459 -1.1753 -0.4873 1.1497 -0.8839 -1.2629 0.7234 0.9027 -1.3101 -0.5064 -0.6094 -3.1417 1.5297 1.5822 0.7725 3.4476 -1.0197 -1.7154 -0.7337 0.4458 0.1068 1.2122 2.068 1.5636 2.1171 -1.5445 1.5127 -2.2678 -0.8492 -1.1804 -4.2135 2.2942 2.1399 0.9807 1.1887 4.5243 3.32 3.0663 0.2532 0.1824 0.5173 -0.2207 -0.4866 1.3502 -0.9933 1.7126 -0.5758 0.3098 -0.0432 -0.0733 -0.4034 0.8145 -0.3052 -0.6121 0.1149 0.6059 -0.1073 -0.3424 -0.4346 0.0728 -1.3749 -0.1562 0.1956 2.2145 1.1318 -1.4623 -1.7397 2.5537 2.051 -0.2308 -1.4445 -0.7871 1.3719 0.3 0.9983 -0.2616 -0.5202 -0.5814 -0.701 -2.1623 -1.8652 -0.2031 0.36 -0.794 0.9969 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01407A5000000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.4968 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.774 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18267027331447305420 10366900 7 18115887238662962034 10411042 1 17979919303407128262 10595046 47 18343865515794765137 10693767 8 17773325543803571502 10835480 77 18408880720814348141 11719270 70 18340481184698045026 12107183 9 17479185167454206003 12236239 1 17418377952363988874 12403259 415 18260556640227605865 12730499 353 18410862087774480538 12788726 201 17060346184551072499 13009979 54 17057816096901301098 13402501 40 18260265282589760388 1361 2 18337952406110192684 14528608 73 18412265042672417165 14931854 50 17917162692686798000 15183329 4 18339921511962529793 15961568 22 17749394792824708556 16079462 125 17967524662959988621 16989378 47 16843343198292074246 17349148 13 14779267492804254871 17844677 252 18341620265568926813 18222031 100 15554435285383310835 19319366 153 17988635307619864142 200 152 18130507440345395283 20157964 124 18412262835112162756 20511986 3 17458891692173711883 21033648 29 17676492769355504121 21403212 168 18340194268577363376 22149856 69 18265637505746759739 22393880 68 18040714719731124059 23081809 10 17418373567777366633 23559900 14 18409728426692961595 23845131 108 18335982086233259082 239999 70 18272657809790801302 335352 9 18341338860334852364 34797466 226 18201444675047472661 4072396 5 14634864245418955217 4073 2 18113907065329016387 4098825 35 18341049632699734905 4325135 7 18272933825542000231 474 4 18342459262029382600 5104073 3 18333737888247255729 5283173 99 18041556932726666493 59755656 215 18408609141305020542 6327066 14 18194119853496833932 6695519 79 17985841559836887874 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 488.69 15.68 2.91 1.05 13.35 0.21 -0.18 6.35 2.8 -5.13 0.28 0.96 0.05 1.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1067.544 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 8 32 33 12 2 14 16 20 24 22 30 31 11 26 28 5 17 23 18 25 10 13 19 21 6 1 29 3 27 7 9 4 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 0.1 11 0.41 13 -0.15 14 -0.15 15 0.31 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 0.47 22 0.08 23 0.14 24 -0.15 25 0.28 3 -0.84 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 44 0.15 5 -0.62 6 0.37 7 0.37 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 3 cation 3 2 4 11 cation 3 4 5 21 cation 6 10 13 14 16 18 19 rings 6 12 15 17 20 22 24 rings 6 2 3 6 7 8 9 rings 6 4 5 11 12 15 21 rings 25 0 0 0 0 0 0 0 1 1