57525847 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 9 9 9 8 8 8 8 7 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 2 3 4 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 12 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 22 23 24 25 25 25 26 26 26 14 19 12 17 26 13 9 10 12 11 15 14 27 28 13 16 13 29 30 18 31 17 32 18 33 20 21 23 34 24 35 23 24 25 36 37 38 39 40 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 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 -5.0234 -5.3224 -3.2912 2.9607 1.1279 -4.4452 -1.1732 0.2132 -0.9387 1.1519 -1.6516 0.3098 -0.9132 2.2252 -1.3933 -2.825 -3.2909 -2.5825 3.4939 3.8704 3.6593 4.5777 4.4123 4.201 5.1568 -4.5094 1.6289 0.6246 2.9096 1.7353 -0.8619 -3.3594 -2.9619 3.786 3.3668 4.7095 4.3262 6.2453 4.9161 4.7544 -1.679 -2.8894 -2.543 1.3097 3.1658 -0.8262 2.0075 2.1371 1.36 2.4838 1.1892 2.5095 1.8973 1.4225 0.7977 0.4693 -0.1016 0.0607 0.0801 -0.7751 -0.3164 -2.4234 -2.0268 -1.5682 -3.7616 -1.9794 3.4256 2.6647 1.7151 0.4782 0.9071 0.3601 -0.3935 -0.4936 0.3458 -2.6814 -1.8652 -3.6886 -4.4889 -4.157 1.3917 -0.4032 0.325 -0.4949 1.4296 -0.6501 2.6682 -0.508 -0.7325 -1.5474 0.4523 0.8221 1.4946 -1.7063 -1.9111 0.5277 -0.6576 -1.8648 -0.2084 -1.2441 1.1186 0.3745 -0.9526 1.4101 0.6866 0.18 -1.25 -2.4895 -2.5106 -1.9766 -2.8493 1.4642 -2.7773 -2.2895 1.9289 -1.7678 2.448 0.7746 -0.0962 1.6255 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 036DC65700000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 79.804 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.616 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18265340495826288406 10074138 170 17629210307744408657 10928967 22 17901117313196422666 11387372 6 17553215306906893294 11578080 2 18339063909846867916 11640471 11 9294709941036356828 11796584 16 18408885161551575845 12363563 72 17896038742075411836 12422481 6 17345215336650831427 12553582 1 17703508882515198644 12596599 1 18196945374645474390 12824470 246 18411142437005951724 14848178 5 18409157814196273583 14866123 147 18194401092044062737 15163728 17 8392344639239267973 15475509 35 18053667155621569859 15475509 8 17385714804252360831 20567600 234 13758355596612391259 20626108 58 18260823800284274644 20775530 9 18408880729008708694 21033648 29 15410627934466543433 21421861 104 17773883175616697833 21475661 188 11239457985284596611 21864079 5 10519691294464673830 22907989 373 14996584849026244740 23559900 14 18261100929249759397 25222932 49 17770780414011258118 2838139 119 9871485179329529099 3027735 51 17832408818031675213 33382 64 18117005575132285971 345986 75 17917439760577708921 392239 28 17558522920485820624 44062 13 17968652705712464783 46194498 28 14637163371783249812 463206 1 17822010878386380730 484985 159 17758108199320500102 57724786 102 12175609669502344454 6433294 58 18118406386868571650 7970288 3 18263362499787696478 88748 71 18334018289181746959 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 484.79 11.11 3.94 1.93 2.66 1.4 -0.27 14.9 -0.59 0.15 -0.9 -0.21 -1.07 -0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1057.563 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 265.8 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 3 30 41 29 113 87 46 45 108 110 60 52 96 37 105 74 40 26 6 22 53 106 10 24 88 93 75 48 68 14 27 97 89 21 61 64 114 67 31 84 17 32 109 98 15 112 111 83 39 58 82 59 104 47 102 103 42 85 91 12 38 51 49 73 1 23 90 44 99 107 78 86 81 92 2 55 76 100 43 18 5 50 69 65 94 72 8 95 62 28 16 66 36 54 77 80 7 63 9 13 35 56 79 25 33 70 4 71 34 20 57 101 19 11 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.34 10 0.3 11 0.09 12 0.63 13 0.48 14 0.28 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 0.14 26 1.3 3 -0.34 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 5 -0.57 6 -0.36 7 -0.57 8 -0.48 9 0.12 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 8 9 11 12 13 rings 6 19 20 21 22 23 24 rings 6 9 11 15 16 17 18 rings 26 0 0 0 0 0 0 0 1 1