65287466 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 16 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 16 16 17 18 18 19 19 20 20 21 15 16 14 39 14 11 13 36 15 17 7 8 9 10 11 22 23 12 24 25 26 27 28 29 30 31 32 33 14 34 35 15 37 38 17 18 19 20 40 21 41 21 42 43 1 1 1 1 2 1 1 1 2 1 1 1 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 1 1 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 41 42 43 2.9133 -7.6004 -5.5921 0.1648 3.374 -3.5982 -2.0733 -4.2241 -3.818 -4.2431 -1.2336 -5.7423 0.984 -6.2582 2.4311 4.537 4.5879 5.6832 5.8311 6.9009 6.9763 -1.6616 -1.9487 -3.7629 -3.9749 -3.4911 -3.263 -4.8746 -4.1827 -3.7369 -5.2973 -1.5974 -1.3153 -6.2576 -6.0078 0.5045 0.9245 0.619 -7.9652 5.6319 5.9014 7.8002 7.9322 1.4192 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77 18131066073793712224 11036077 4 16370732556588317323 11089746 13 18342453751190709493 11315181 36 16343704361395910075 11524674 6 14345800448597803705 11545043 162 18261678189496166803 11796584 16 18261115196978584010 125118 31 18409730694863533152 13673619 4 8574705807001601999 13878862 14 17203028760885491048 14123256 10 13398628351235148877 14251718 22 10087643697471475998 14251757 52 18114751533762930420 14251764 18 17022624195380909867 14729087 3 18412260627768062889 15142383 8 18412823578196153468 15183329 4 18342175535972961449 15348495 7 18264211481508545338 15461852 350 17917711344302759397 15537594 2 15285350743285853034 15799311 1 14779553387070211891 16079462 125 18130782369364665888 17093844 174 18334855047858844027 17844677 252 18189626101574533369 19489759 90 18410012161028256611 20157964 124 17489592242679886486 20281389 69 18411139138797849657 20511986 3 17489296517044301302 21033648 29 18271229617205701216 21150785 3 11743835880895121216 21267235 1 10737286831265228614 21315763 129 18339923830748744005 21756936 100 18259983769981243267 21859007 373 18340204098533988708 220451 1 16008748030860922386 23081809 10 17677055753826932454 23402539 116 18342454880440229678 23522609 53 16299255469401871102 23559900 14 18060413651183594473 2838139 119 18272086085525058173 300161 21 18272932725967257375 312425 54 17967527995733239130 4073 2 18187931724366082178 4325135 7 11384111946953442857 497634 4 9511472121538544371 5104073 3 17023756752286789497 5385378 56 17822570495709093467 59755656 215 18337113362953450414 59755656 520 17385723604187085059 7062679 117 11312056552365986397 9995097 60 18413952780378790126 999808 66 11097857376476080105 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 414.32 22.18 1.99 1.08 1.75 0.22 -0.2 6.94 -1.34 3.71 -0.16 -0.07 -0.3 1.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 838.643 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 244 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 78 81 44 122 80 129 86 111 50 126 79 134 72 62 137 74 96 116 127 5 133 40 67 118 19 135 39 34 112 113 49 76 120 68 42 43 64 110 114 82 65 69 47 73 63 88 138 6 11 121 84 23 83 123 4 93 58 38 71 75 9 13 115 61 101 105 107 37 17 60 99 90 128 48 18 124 32 70 56 24 95 36 125 85 117 53 20 16 35 98 2 89 22 91 54 130 26 31 103 3 8 92 106 77 57 100 94 12 25 21 51 136 52 59 14 66 119 104 102 33 46 30 131 15 7 55 41 97 109 29 45 28 132 27 108 10 87 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.08 11 0.27 12 0.06 13 0.45 14 0.66 15 0.2 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 3 -0.57 36 0.36 39 0.5 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 3 2 3 14 anion 3 6 9 10 hydrophobe 4 6 7 8 12 hydrophobe 5 1 5 15 16 17 rings 6 16 17 18 19 20 21 rings 21 0 0 0 0 0 0 0 1 1