53383509 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 8 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 6 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 5 6 6 7 7 7 9 9 10 10 10 11 12 13 13 14 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 25 25 26 26 27 11 18 27 7 9 11 8 13 32 8 15 12 14 8 10 28 12 16 29 30 31 14 17 15 19 18 20 21 33 22 34 25 23 35 24 36 22 37 38 24 39 40 26 41 27 42 43 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 7 3 8 10 28 3 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 0.226 1.9047 0.5802 -2.1572 -2.766 2.9225 -0.6325 -1.866 1.3904 -0.5074 0.9049 2.5352 -3.3228 2.2032 -3.6827 1.0764 3.3459 2.6724 -4.0703 -4.8552 1.8912 3.026 -5.234 -5.6214 3.7911 3.7051 2.5401 -0.8238 -0.4496 0.3893 -1.3738 -1.6113 0.2197 4.2389 -3.7675 -5.1647 1.6386 3.6618 -5.8482 -6.5312 4.5742 4.4045 2.0485 -1.4001 -3.1274 0.8925 0.9151 -0.0931 0.1772 1.2631 0.6759 1.9053 0.8775 -0.4538 1.5155 0.2566 -0.7549 -0.3649 3.2708 2.4893 -2.1556 0.1545 -1.1382 4.2319 3.8414 -0.6193 -1.2549 -2.7009 -4.0974 -4.306 2.3332 -0.2049 1.3245 1.2344 1.4764 3.6711 2.1945 0.6488 -1.6361 5.2853 4.5867 -0.7273 -1.8495 -2.1655 -4.857 -5.186 1.0101 0.3623 0.7737 -0.4713 1.4136 -0.6287 1.4943 0.8428 0.1914 2.9668 0.6291 -0.5125 -0.7684 -0.0904 0.4241 0.2856 -1.1129 -0.1973 -1.9422 0.4666 -0.3156 -1.0164 -1.8819 -0.7 -0.7833 -0.5704 0.1308 1.5024 3.1204 3.4106 3.5358 -1.1115 0.8108 -1.6596 -2.8582 1.38 -0.2355 -1.4847 -2.7725 -0.6843 -1.3011 -0.8882 0.5191 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E915500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.3476 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.904 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18201733842579941830 10928967 22 17487605554408326991 10930396 42 18044343134452572178 11045515 52 18045788879524102204 11069576 57 18201429285758087143 11315621 246 17551811226580079366 11488393 25 18261960746672871339 11552529 35 17338435584798468026 11578080 2 17772450314756056376 11582403 64 17462269545959499704 11720765 8 18266721507451459941 11725454 13 17315062492431352929 11991303 11 17684381933548235636 12107183 9 18054524508640666129 12553582 1 17975709294062268402 12730499 353 18191032407201199105 12788726 201 17253144233905057578 13004483 165 17688308984653812898 13009979 54 17774167773108095882 13911987 19 17975153224557167716 14659021 117 17613719220060222810 14674994 50 17481137904084020484 14844126 61 17181661667754352010 15131766 46 14501535163828980590 15502722 9 18409167752850771261 15842332 3 17987820534953832193 15878777 1 17131572573304786560 16989713 51 17623006790685955558 17138139 8 17342649286506252575 17539 30 17689149007506119468 17980427 26 17763795100602540176 1813 80 18057332694864151406 18470217 77 17398082987247068906 18915476 22 18263094369099450561 19319366 153 18056755653186198999 20505436 4 17196349201338716272 20626108 58 18200301105244598219 20642791 105 17763738094297471136 20645477 70 18334013925494760065 20775438 99 17831814128982769309 20775530 9 18198622133830434851 21133410 171 17103645910226609763 21304303 282 17191192732707223420 21344244 246 18410858793740559350 23114952 82 18333726940302069757 235170 7 18041552663512875927 23559900 14 18337377276246639903 23598288 3 17559414465122596001 238 59 18262805180213990664 24941158 1 18119776262286981349 312425 83 18190157097577856829 340366 18 18053102826931074333 4017518 198 18198626726405579812 4280585 95 18119799210645499882 44802255 64 17246985200107590244 46194498 28 18260817220731747271 5223283 242 18044644309980064949 563151 97 18340505446831533312 59025328 239 18196638619253948078 59682541 52 18197190682367237725 5969126 39 18049722911318742670 613672 6 18192141599385301114 6438754 60 18192425282112007595 6669772 16 18196943382107976660 6677587 24 17396928817142863037 70251023 43 18337106779190377217 7471813 234 18267587914387741974 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.98 9.53 5.29 1.69 13.88 1.38 0.67 4.83 -5.01 -10.6 -1.1 1.43 -0.53 -0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1183.555 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.5 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 12 3 2 10 19 8 17 13 15 16 4 6 11 7 5 14 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.57 11 0.63 12 0.18 13 -0.15 14 0.53 15 0.23 16 -0.15 17 -0.15 18 0.05 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.01 3 -0.48 32 0.27 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.63 7 0.48 8 0.01 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 2 acceptor 1 4 donor 1 6 acceptor 3 4 5 8 cation 5 2 18 25 26 27 rings 5 4 5 8 13 15 rings 6 13 15 19 20 23 24 rings 6 3 6 9 11 12 14 rings 6 9 12 16 17 21 22 rings 27 1 0 1 0 0 0 0 1 1