56588709 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 7 7 7 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 4 7 9 8 11 12 19 5 24 25 6 26 27 8 28 29 8 10 12 30 31 13 32 13 14 15 33 16 17 18 34 21 35 22 36 20 37 20 38 39 23 40 23 41 42 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 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 1.8762 -1.71 3.185 2.1856 1.4017 -0.0894 0.5682 -0.4176 2.8685 0.1433 -2.0539 3.5597 -1.1731 -3.4347 4.5255 -3.7519 -4.452 5.1467 3.8106 4.7883 -5.0866 -5.7865 -6.1038 1.9481 3.2558 1.6394 1.688 -0.4121 -0.6474 3.6293 2.4449 0.8119 -1.4761 4.8053 -2.9745 -4.2244 5.9097 3.4949 5.2594 -5.3338 -6.5787 -7.1429 1.3024 1.1732 -1.735 2.6676 3.0356 2.9084 0.8402 1.5712 0.5915 -0.3835 -0.0088 -0.4521 -0.818 -0.3882 -0.0608 -1.5679 0.4244 -1.0502 -2.6689 -2.3816 -1.9349 0.0575 -1.1222 3.3625 2.7737 4.0589 2.369 3.6931 3.0403 1.2923 0.1568 -1.0348 -1.7645 0.9783 -2.213 1.346 -0.7845 -3.6916 -3.1694 -2.8528 0.6898 -1.4078 -0.5744 0.3524 -0.7364 -0.1515 1.101 0.8261 -0.4724 0.2149 -1.3671 -1.0129 -0.1942 -0.534 -0.8797 -0.0153 0.3793 0.6581 -0.5154 1.1333 0.0147 0.9535 0.8313 -0.3424 0.3309 -0.9669 0.0584 1.4116 1.9249 0.1313 1.76 -1.7381 -2.2805 -1.5655 -1.3161 0.5116 1.0608 -1.0462 1.8588 -0.1634 1.5299 1.3566 -0.7325 0.4657 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035F79A500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.3022 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.551 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18339920514834226527 11265709 11 18342174436735737284 11405975 8 18411425050871227681 11796584 16 17822006506352305347 11963148 33 17617375525730096847 12107183 9 18269567061483545737 12166972 35 17822013069431637670 12516196 113 18341891883353035171 12553582 1 18273495680584593286 12788726 201 18341907255410116240 12824470 246 18042117662144591672 12895836 83 9150588220209638034 12895837 130 10734145574591868186 13140716 1 18057600078037125038 13533116 47 18337393841782506971 13583140 156 18124886913087573063 13782708 43 18187650249874862835 13911852 28 18339637832887212279 13955234 65 18195530526065925353 14251751 18 18040712562966282439 14466204 15 18200597991080925289 14774955 27 10087640381820046715 14790565 3 17474668828902126676 14866123 147 17763468313825883827 15042514 8 18125161528732766000 15250474 111 18128249193812874591 15342168 16 9799690385338695017 15420108 30 16914519228833556156 15475509 35 18189058753728095523 15927050 60 17837772593035897254 17349148 13 17561369495744208511 17492 89 18195244408978562610 17857418 61 18408323306778287631 18222031 100 17917436414487026868 1979834 28 17775008964039065782 20028762 73 17775003548460040871 20369508 70 18342742956882017948 20567600 234 15913035560557807379 20567600 70 18335699464278351250 20832881 197 18335421253349918651 21033648 29 16200153136447732467 21065201 7 17604142736032819265 21250096 35 18411981338597240630 21267235 1 18341336609197177510 21279426 13 18334854962180888359 21421861 104 18341612667914250632 23366157 5 18051126196675901445 23559900 14 18113896104872936221 245318 6 12894201072117510410 2838139 119 10735873946049593018 3004659 81 18113623374191398350 3411729 13 17701814604328254800 3421961 26 18412261774355623600 345986 75 17846225448776854697 3472631 163 9438819708837046762 34797466 226 8646491847220845843 3680242 22 18338807727689060867 3886686 26 16969128247585527178 4058900 60 17835531783522530416 4072396 5 18060703875203787751 463206 1 18409165549454070483 465052 167 18411425020047210718 5104073 3 18200042866863600051 7495541 125 18337394936925152013 7970288 3 18262797337936829954 79837 15 17552366470618366416 8509985 295 18342177777856095463 8863177 126 18117289262065283435 960060 61 16660373566881774070 9841814 1 18202010961985150596 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 458.39 12.86 3.1 1.09 9.73 1.26 0.01 -9.73 -2.38 -2.83 -1.08 -0.57 0.01 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1008.712 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.1 Conformer RMSD 7 2012.01.18 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 4 28 19 7 33 20 30 21 25 26 36 29 23 16 24 2 32 14 34 31 22 10 15 27 13 35 9 5 12 18 8 11 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.84 10 -0.15 11 0.31 12 0.17 13 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.16 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.62 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.37 40 0.15 41 0.15 42 0.15 6 0.14 7 0.1 8 0.17 9 0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 cation 1 2 acceptor 1 3 acceptor 6 1 4 5 6 7 8 rings 6 14 16 17 21 22 23 rings 6 2 7 8 10 11 13 rings 6 3 12 15 18 19 20 rings 23 0 0 0 0 0 0 0 1 1