60133451 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 2 11 15 3 4 5 7 6 13 10 14 12 16 8 23 9 17 10 18 24 12 25 26 19 27 28 29 30 31 32 33 20 34 21 35 22 36 20 37 38 22 39 40 2 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 -1.4165 -1.0913 0.3148 -2.0744 0.8299 -3.4092 1.1544 2.5226 3.0465 2.1868 -2.6718 -3.7 -1.7691 -0.0397 -0.3956 -4.4097 3.3824 4.4147 -2.7754 -4.093 4.7393 5.2544 0.7464 2.5859 -2.8595 -4.7152 -0.755 -0.5769 -0.7619 0.5459 0.0715 0.3313 -0.8506 -5.4457 3.0017 4.8394 -2.5311 -4.8756 5.3935 6.3108 1.8555 0.5933 0.3639 -0.3971 0.4863 -0.0342 0.0154 -0.2153 -0.0909 0.2607 2.2298 1.2986 -1.7295 0.857 2.9103 -1.0187 -0.5667 -0.3216 -2.6946 -2.34 -0.7922 -0.6699 -0.0792 0.3564 3.2696 1.6149 -2.0501 1.7922 0.0602 1.0064 3.0243 2.6656 3.8704 -0.7642 -0.6681 -0.2318 -3.7235 -3.0925 -1.0634 -0.8456 -0.4098 -0.102 0.1657 -0.0538 1.4529 -0.3363 -0.8926 -0.6758 0.6331 1.6865 -0.6821 -0.6532 0.2651 2.6114 -0.4641 -0.2924 -1.7291 0.85 0.3042 0.0261 -1.4954 -0.2084 -1.8985 2.695 -0.923 -0.8762 0.4892 2.4276 2.8176 3.5255 0.5158 -1.2426 -0.7266 -0.5062 -2.7433 1.8477 0.552 0.0569 -2.3188 -0.0272 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395904B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.5725 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.354 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17626085801211088120 11543360 7 18334022700619289532 11582403 64 15969818623125688289 11796584 16 18267864991561281582 12236239 1 17240761753043933277 12553582 1 18260826051163661851 12623949 98 17342102842213000047 12633257 1 16629969952838826567 12714826 92 18343866623321327499 12788726 201 18113897130911119473 13140716 1 18263926721488345595 13544653 18 17561367287682651292 13583140 156 18128230356428484346 14251757 5 18040721415194891259 14251764 30 17970645188629416595 14386348 63 17917712409259813622 14790565 3 17906454321052151245 14910302 57 18265614278273706206 15961568 22 18116429426998630956 16752209 62 18042384925159052143 17349148 13 16515396362032321352 17357779 13 18200017551862152911 17804303 29 18340766031091525563 1813 80 18340495567920364337 19141452 34 17917150615164596967 19862831 5 17095238146244025278 200 152 17240484706241723804 20600515 1 18265310898515918761 20691752 17 16805599304572560180 20871999 31 18334577940578932783 21033648 29 17560787823469226970 21033650 10 17824845347076142076 21065201 7 18338511946318373930 21634736 98 17895759632997914253 23175994 123 17489869336484155937 23402539 116 18261106353144477652 23419403 2 17846206817092627897 23557571 272 18412257359324513088 23559900 14 18411412938467711252 335352 9 18335980939872000159 3633792 109 12966575167149297705 474 4 16153434930654904244 4921388 177 18340211803757798417 57527295 17 17272554037620248061 602551 16 18409725171107932978 77492 1 17240475875699454921 7970288 3 18118121596494237115 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 447.77 9.35 2.35 1.58 5.53 0.31 0.73 -4.47 -2.46 -3.29 -0.28 1.38 0.29 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1015.401 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.21 10 -0.15 11 0.21 12 -0.15 13 -0.15 14 0.14 15 0.49 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.36 20 -0.15 21 -0.15 22 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 5 -0.14 7 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 6 1 2 4 6 11 12 rings 6 3 5 7 8 9 10 rings 6 4 6 13 16 19 20 rings 6 8 9 17 18 21 22 rings 22 0 0 0 0 0 0 0 1 1