2554545 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 17 8 8 8 7 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 16 17 17 18 18 18 19 19 17 14 18 15 19 11 6 9 11 7 10 20 8 21 22 9 23 24 25 26 12 13 17 14 27 16 28 15 16 29 30 31 19 32 33 34 35 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 6 5 10 7 20 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 2.7903 -2.2574 -4.017 2.0946 2.3843 1.5138 1.8484 2.2752 3.0126 0.0358 2.6455 -0.4632 -0.8227 -1.8237 -2.6785 -2.181 3.6681 -3.6805 -4.3446 1.8078 1.0264 2.7038 2.9019 1.3932 4.0672 2.945 0.1819 -0.444 -2.841 4.4554 4.1377 -3.9608 -3.9717 -4.0314 -5.4332 -3.0752 -1.3761 0.1439 -0.7701 0.2292 1.3834 2.3529 1.4361 0.3143 1.0432 -0.7305 -0.0246 1.8029 -0.3294 0.4143 1.4904 -1.7719 -1.3787 -1.154 1.812 3.0191 2.9764 1.943 1.0437 0.5727 -0.6345 -0.6227 2.6404 2.082 -1.3947 -2.1632 -0.6036 -2.3508 -1.9047 -1.207 0.1906 1.1456 -0.5587 -2.0818 -0.0142 -0.2654 0.8757 2.0172 1.3024 -0.3227 -0.9804 0.4236 -1.1179 0.3747 -0.4427 -1.1781 -0.6022 1.2895 -0.055 -1.2323 1.1554 0.5855 2.7564 2.536 1.1569 1.8398 1.0609 -1.698 -1.8066 0.0521 -1.5096 2.0135 1.6995 -0.791 0.0451 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0026FAB100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.1593 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.49 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18129944618935226329 10465860 71 17385732408479365749 11471102 22 17988630896561694400 11543360 7 12829486004434947569 11582403 64 16248194110980918868 11640471 11 15482382174695589200 12202030 40 18410013200046325836 12363563 72 17986112911875978182 12506688 2 18340210665945152650 12707595 3 18201726106937594182 13296908 3 18409731785378401445 13533116 47 18201726197559279267 13544592 145 18335979775382007037 13965767 371 14044643044764348451 14022347 108 17385726902648121489 14251764 30 16342323267570138694 14252887 29 18262806301295355369 14289901 80 17917428804306306937 14787075 74 14396957606001261908 14866123 147 17260750646798385819 15342816 4 17023741376577851827 15635459 17 18408882966391017547 16752209 62 17458333118612538997 16945 1 18058167404609979301 1813 80 16342602573609671132 19049666 15 18339632331007459512 19862831 5 15502377824406808266 20600515 1 17895735345074647253 20645476 183 15574719118510003099 20645477 70 18131345315186488141 23557571 272 18040707074014175508 23559900 14 18259703393497977684 2748010 2 18260540164970558637 31174 14 18202562895246893048 3286 77 18202285788125270055 3797600 57 15767515312401245319 474 4 16341996913879011904 5262128 65 17096392599320260126 6049 1 18410573981030972905 7097593 13 15266791996204989567 7615 1 15554436410148193193 77492 1 15554160454109492869 81228 2 18113898239219013869 9709674 26 18334850645485632411 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 370.29 7.27 2.57 1.55 4.37 0.83 0.13 3.96 0.45 -1.87 0.24 -0.64 -0.25 1.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 784.381 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 28 34 10 19 43 35 15 32 42 44 33 25 11 40 38 39 17 5 22 13 24 27 8 6 30 41 18 36 29 26 16 12 7 14 31 9 3 21 23 37 4 20 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.29 10 -0.14 11 0.57 12 -0.15 13 -0.15 14 0.08 15 0.08 16 -0.15 17 0.35 18 0.28 19 0.28 2 -0.36 27 0.15 28 0.15 29 0.15 3 -0.36 4 -0.57 5 -0.66 6 0.44 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 5 6 7 8 9 rings 6 10 12 13 14 15 16 rings 6 2 3 14 15 18 19 rings 19 1 1 0 0 0 0 0 1 1