70481724 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 8 8 8 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 4 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 17 17 18 18 7 10 12 16 16 5 6 19 20 7 8 11 21 22 9 13 23 12 24 14 25 26 27 28 29 13 30 15 31 32 33 34 35 17 18 36 37 38 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1.8183 -2.7014 -3.0959 2.657 1.2431 3.5409 0.8853 0.2753 -0.4404 1.613 4.9862 -1.4082 -1.0503 2.9651 2.8256 -3.4772 -4.8491 -5.7875 3.0625 2.6966 3.1538 3.5144 0.5388 -0.7263 1.0079 1.0806 5.415 5.0605 5.5909 -1.7991 3.5842 3.4997 3.8118 2.3306 2.2404 -5.0761 -6.794 -5.5886 0.8972 -0.6103 0.5052 -1.4085 -1.1848 -1.8874 -0.041 -2.1354 0.1522 2.2161 -2.0808 -0.7983 -1.9421 2.8869 4.2952 0.0807 0.2139 0.8412 -0.4818 -2.1433 -2.835 -1.1686 -3.0329 1.0362 2.7785 2.187 -1.1414 -2.8251 -2.4266 -2.687 2.2841 2.9109 4.7538 4.2883 4.9245 -0.2032 0.9391 1.2678 -0.7067 -0.8249 1.1936 0.7564 0.3322 -0.403 -0.3817 0.6571 -0.7704 -0.2038 0.0278 -0.4452 0.2687 -0.0165 0.533 0.1137 -0.4224 0.2921 1.1827 1.571 -0.7976 -1.2303 1.2104 -1.3349 -0.924 0.7559 0.3912 0.8269 -0.8164 0.5241 0.6589 -0.9736 0.6558 1.5093 -0.145 -1.3968 -0.1011 1.2691 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433773C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.6247 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17604153623484926931 10756046 70 18060126665748019006 11680986 33 18188777274218799850 12166972 35 18202279161307295817 12173636 292 17401764623942847852 12236239 1 18130221567491160271 12403259 415 17822005390198625405 12616971 3 18272933813448018861 12617007 42 18201164252395960246 12788726 201 18118973477966973418 12930653 34 17904202872976709254 13140716 1 18260543476095230715 13464514 151 18267873954893829556 13590594 115 18267029357875284368 13899415 154 18335713684872863342 14123255 52 18266176326041603049 14178342 30 17754457081507096398 14466204 15 18120933902176187689 14739800 52 17488732505996685664 14849402 71 18409176527369204480 14955137 171 18338242552768623610 15042514 8 16533136222074633522 15295992 7 18261122880458415459 15475509 35 16660634129504062993 15475509 8 17914075113315696950 15527383 91 18260269607705535047 16945 1 18188757371245677406 1813 80 18128544764950878054 18785283 64 18188772880899811572 192875 21 18272937081369836513 20671657 1 18410858801839552062 20832881 197 18334860463807452770 21029758 11 18337107861411469974 21041028 32 18340201869709861796 21304253 13 18341608162667494120 21452121 103 18409160038984201065 21709351 56 18340195298931690479 22182313 1 17604969503513959564 23352939 185 18271249331469294312 23557571 272 13686301257906784875 23559900 14 18341610434320253602 266924 87 17619342547462349462 2748010 2 17896600772325946622 3071541 12 18338516451791652588 350125 39 18261957340832701901 352729 6 16889768264103374446 474 4 18339072800074631905 5104073 3 18333737944556675139 5895379 119 17345210903770458473 67856867 119 18272363217756738097 69474 34 18336537249352274946 7364860 26 18411417354089334172 84936 182 18200029697766331112 9971528 1 18271519810881658770 9981440 41 17836074946645119008 9999458 23 18333731299651768207 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 352.82 9.52 3.74 0.88 10.02 4.72 -0.05 0.64 -0.44 -6.67 -0.71 0.15 -0.02 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 710.888 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 57 63 54 29 19 45 31 58 21 28 44 48 61 5 22 15 53 27 42 23 13 36 66 24 43 64 35 65 51 39 40 10 41 34 56 11 20 26 62 4 38 47 6 18 55 14 52 59 49 2 37 8 16 12 25 17 46 33 30 32 50 7 60 9 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 0.28 12 0.08 13 -0.15 16 0.71 17 -0.14 18 -0.3 2 -0.23 23 0.15 24 0.15 3 -0.57 30 0.15 36 0.15 37 0.15 38 0.15 4 0.14 5 -0.14 7 0.08 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 11 hydrophobe 1 15 hydrophobe 1 18 hydrophobe 1 3 acceptor 6 5 7 8 9 12 13 rings 18 0 0 0 0 0 0 0 1 1