5324289 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 8 8 8 7 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 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 16 16 17 18 18 19 19 19 20 21 22 22 22 23 23 23 8 14 15 22 20 23 7 12 19 6 8 9 10 7 16 11 24 15 25 12 26 27 13 14 13 28 29 30 31 18 20 17 17 32 33 21 34 35 36 37 21 38 39 40 41 42 43 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 6 8 9 10 1 1 7 4 6 11 24 1 1 8 1 15 5 25 2 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 -1.3885 -0.3074 -3.974 2.9222 0.7655 1.7093 2.1905 0.0563 1.4641 -0.4158 0.9609 2.1331 -0.3698 -1.5887 0.3622 1.9438 1.2525 -1.5891 4.2361 -2.8042 -2.7972 0.4194 -5.1812 2.8637 0.3618 2.2302 0.7498 0.8532 1.1627 1.3612 2.7545 2.5897 1.4553 -1.6184 4.796 4.8333 4.1782 -3.7043 -0.1229 0.4976 1.4178 -6.0144 -5.276 -5.2683 1.2918 3.7201 0.0376 -1.8716 0.1552 0.0066 -1.4317 1.5209 -0.312 -0.674 -2.3875 -1.6919 -1.894 -0.0007 2.5185 1.0131 2.2774 -2.5195 -1.2353 -0.5994 -1.8825 4.6274 -0.6683 -1.5447 1.965 0.4241 -0.3498 -2.4787 -3.3966 -2.4701 -1.8807 0.8816 3.0296 -3.4795 -1.6553 -1.436 -0.1505 -2.4292 5.5778 4.2747 4.8183 -0.0165 -0.8677 -1.5807 -0.7887 0.3071 -0.3859 -0.4179 -0.4835 0.6783 0.7967 -0.6795 -1.7782 -0.1335 1.0624 -1.6476 0.5286 -0.3818 0.4163 1.5315 1.3963 0.787 -0.5235 -0.1311 0.4362 -0.4978 -0.0915 1.6568 -1.6354 -2.0575 -2.6112 2.1522 0.6821 -1.6862 -2.5323 2.3926 2.1524 1.2952 -1.3667 0.373 -0.661 0.6758 -0.5112 -1.5315 -0.0884 -0.3732 0.9812 -0.691 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00513E0100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.4856 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.65 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17040628393100444648 104564 63 18049446941729949939 10863032 1 18337680831381219966 10948715 1 17472982177768920329 10967382 1 18336537309165273361 11680986 33 18266740366921661123 12035758 1 18340199786640044330 12293681 160 18044402567444881940 12633257 1 17972850804163265561 12788726 201 18193002525811476842 13027679 85 18410293592517061584 13134695 92 18413387661245448847 13140716 1 18120355580740380017 13681431 1 18129401421515079348 14223421 5 17831867120030459219 14787075 74 18408039624288516294 14790565 3 18265347105190353237 14817 1 10339182662182729398 15230672 131 17399801987741944452 16945 1 17833819848095992314 20510252 161 18194966236256124446 20600515 1 18270136642069574814 20645476 183 17257376237270869204 21029758 11 18410573968193323071 21285901 2 17844256124556496759 21524375 3 17191231249409301465 21731228 192 17476070705936559752 229495 10 13900495893736703432 2334 1 18337940230115304805 23419403 2 18057866014054611456 23557571 272 18270689641143245902 23558518 356 17685500840473139122 23559900 14 18267865158869229567 2748010 2 18267280115087280800 283562 15 18192436273054546266 350125 39 17183630892630837521 474 4 18123458643367446913 484985 159 14826603426563853343 5845 1 11207212560637528356 5939293 188 18337664342700843603 7364860 26 18195813092011047983 81228 2 17983038672826739928 9709674 26 18194116559029934555 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 450.74 5.47 4.11 1.32 6.07 5.22 0.11 -3.06 0.6 -1.73 -0.32 -0.87 -0.14 0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1015.82 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.36 10 -0.14 11 0.14 12 0.27 13 -0.14 14 0.08 15 -0.06 16 -0.15 17 -0.15 18 -0.15 19 0.27 2 -0.36 20 0.08 21 -0.15 22 0.28 23 0.28 3 -0.36 32 0.15 33 0.15 34 0.15 38 0.15 4 -0.81 5 0.28 6 -0.28 7 0.41 8 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 1 5 8 10 14 rings 6 10 13 14 18 20 21 rings 6 4 5 6 7 9 12 rings 6 5 6 7 10 11 13 rings 6 5 6 8 15 16 17 rings 23 3 3 0 0 0 0 0 1 1