56588666 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 45 46 47 16 8 8 8 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 1 1 1 1 1 1 1 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 27 27 27 2 3 5 13 26 27 7 10 11 14 8 28 29 9 30 31 11 32 33 11 12 15 34 17 18 15 16 35 21 22 19 36 20 37 23 38 23 39 24 40 25 41 42 26 43 26 44 45 46 47 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 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 41 42 43 44 45 46 47 -3.6979 -5.0122 -3.2091 6.9083 -2.5398 1.0232 -3.0559 -2.004 -0.757 -1.168 -0.2861 -0.6234 -3.5931 1.4901 0.7173 2.888 -3.0276 -4.0761 -2.9452 -3.9939 3.2718 3.8553 -3.4283 4.6227 5.2063 5.5901 7.8444 -3.9516 -3.2975 -1.7539 -2.3927 -0.965 0.0387 -1.1527 1.1285 -2.6519 -4.5823 -2.5074 -4.3842 2.5334 3.5748 -3.3678 4.9157 5.9049 8.8436 7.8162 7.7099 0.5299 1.1045 0.1964 -0.9885 1.5194 1.1596 2.2362 3.2065 2.4385 1.0294 1.515 0.21 -0.9198 0.3327 -0.1592 -0.0083 -2.0854 -0.8999 -3.2311 -2.0457 -1.342 0.9962 -3.2112 -1.6712 0.6671 -0.6667 0.0877 2.8079 1.549 3.9327 3.7707 1.8373 3.1472 -0.166 -0.8007 -2.135 -0.033 -4.1396 -2.0353 -2.1398 2.0411 -4.1045 -2.7118 1.4962 -0.3493 0.6106 0.7691 1.2117 1.0247 2.5317 -0.1583 0.4251 -0.6794 -0.7785 -1.2917 -1.7039 0.3614 -0.6138 1.356 0.2103 0.2782 1.3107 0.1639 0.7273 -1.0981 -0.0641 -1.8894 0.024 0.195 -1.3724 -0.0846 0.0864 -0.0533 -0.119 -0.5152 -1.5881 -0.5076 -2.1467 -2.5973 -1.961 2.2148 2.084 1.7447 -1.5073 0.3392 -2.9029 -0.0078 0.3073 -1.9872 -0.1942 0.119 -0.216 0.8431 -0.9659 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035F797A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.5561 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.643 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 8502368949235458639 11014199 57 18047475805387282123 11315181 36 17632577162460984209 11315621 246 18412270553690848238 11477941 20 17821736022671854500 11497681 19 17914888975559075094 11524674 6 17418373571286721287 11552529 35 17917426566290709403 12553582 1 18041270037231780875 12633257 1 15193887976378761895 12788726 201 18115852049948660405 13009979 54 18198913698128006819 13583140 156 15626223502676772026 13631057 29 18272364321569017294 13782708 43 18410571782925440042 14068700 675 17631442540251127383 14840074 17 18334303049961413451 14856354 85 17489596670517010964 14910302 57 18271509966404952312 15250474 111 18336532838353167250 15274700 242 17386277684457793842 15849732 13 18335425660703918689 17349148 13 17240201049711887656 17357779 13 17676202498185576900 17780758 139 17846501434764001755 17857418 61 18411133641514127802 18927931 339 18041287607689787378 19141452 34 18412550898906172841 19315958 150 17987530238140421923 19958102 18 18412544276304694230 20775438 99 16255003738895728783 20775530 9 17980745345355020087 21033648 144 13407952231798796550 21236236 1 18343301483230244166 23402539 116 18040156214741351712 23559900 14 18200865283495402160 249057 3 18412546492180582385 2838139 119 12252177485590839502 397830 11 17845357995149570050 4015057 19 17823143483333452880 4280585 95 18189601895144160334 46194498 28 17173193675889748351 484985 159 17131817781914928711 497634 4 18131070450032901664 531348 171 18189611644899517386 6431902 208 18338516447339254774 7495541 125 17846214501632996248 9953998 17 18272087193394141928 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 531.93 14.15 3.19 1.54 28.98 0.53 -0.18 5.45 0.8 -4.56 1.7 -2.29 -0.12 -0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1152.032 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.2 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.01.18 1 12 16 21 6 7 18 8 17 9 13 20 19 14 10 11 2 15 5 4 3 23 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 1.45 10 0.2 11 0.17 12 -0.15 13 -0.01 14 0.31 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.65 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.69 6 -0.62 7 0.36 9 0.14 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 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 6 13 17 18 19 20 23 rings 6 16 21 22 24 25 26 rings 6 5 7 8 9 10 11 rings 6 6 10 11 12 14 15 rings 27 0 0 0 0 0 0 0 1 1