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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 2.1128 0.1998 1.0622 -4.8963 -2.5499 4.2633 -2.7964 -1.4918 -1.8834 3.4342 -3.0394 -4.8454 0.7425 -3.3806 -3.2455 -2.0706 -0.0561 -3.6725 -3.0512 -1.3041 2.2426 1.0343 -1.7837 4.5098 0.0621 -1.1238 3.3796 -3.6189 2.3607 4.0435 1.2705 -1.8719 -1.7018 4.0763 3.5776 0.0883 -1.0591 0.1502 3.643 3.1443 3.1769 0.8682 -3.7675 -4.1231 -4.2099 -2.519 -2.2425 -1.3329 -1.7998 -0.8621 0.9098 5.2848 4.9659 -0.7769 3.2945 2.7511 1.3625 -1.4148 -2.6539 4.4338 3.5449 0.6214 -1.5102 3.6666 2.7799 -5.5057 -5.2212 2.838 0.691 1.42 2.2488 -0.1549 -3.6921 2.0004 -0.8597 -2.8519 1.4917 0.5979 2.4314 0.9182 -0.3592 -3.2514 -1.9125 -3.7681 2.9732 -0.0549 1.0061 2.4555 2.6223 2.1205 -2.8898 -0.3665 4.328 -1.8573 1.7335 1.4677 3.977 -1.7453 4.8299 2.917 -1.4204 -2.16 -2.6114 -1.3002 -0.4534 0.0408 -3.4411 -3.8925 -4.3071 1.0786 -3.9966 -3.154 -1.6315 -1.9931 -4.7325 -3.923 -0.6729 -2.15 1.0629 -0.0229 -0.3682 5.009 4.3889 0.4822 5.8847 3.6868 -1.8182 -1.4933 -2.2987 -1.601 -0.1107 -3.7633 -4.5664 0.5867 1.2824 -5.3039 4.0135 4.7461 2.9303 -1.5766 1.0073 -2.6075 -2.2659 -0.8784 -1.1795 -0.9575 1.197 0.8909 1.6626 -2.4135 -3.1354 -1.8225 -0.9372 -1.5468 -0.7132 -0.4366 -1.5932 -1.1097 0.4802 -1.001 -1.2481 1.32 -1.7739 0.454 -1.9041 -0.6326 -1.7313 0.7306 2.5068 0.6988 -1.6217 0.9456 3.2719 2.8101 1.0412 -1.2794 0.0521 3.6067 -3.1184 -1.6112 -3.5724 -3.951 -1.3322 -2.6172 -2.21 -1.2497 -0.8954 -0.306 -1.9979 -1.1253 -2.278 -0.2156 -1.9733 1.3422 2.8473 1.479 -2.662 0.0503 4.1965 2.0781 -2.0492 0.1993 1.7581 0.3188 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0417871E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 103.2197 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.054 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17053048957563306600 11285246 1 18192713341173531502 11434127 23 16692103208858326090 11513181 2 17125591320623962127 11578080 2 17772480228818079473 12539773 59 17410262594557650442 14279260 333 16741438120015704578 14400156 162 15983713122107128380 15406563 42 17698412736399159680 18603816 31 16621587208128810460 20764821 26 18043557043161449380 21792938 131 18270956964709255047 3027735 51 17903657506529525716 35225 105 16265796291366318089 54131252 126 16470324373306215631 57527306 92 17606406445279360733 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 790.04 7.99 6.72 4.08 2.68 1.88 4.49 -4.31 -4.2 2.41 -4.27 -0.71 0.11 -2.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1711.141 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 430.7 Conformer RMSD 7 2012.05.21 1.6 Diverse Conformer ID List 6 2012.05.21 1 114 84 105 30 92 191 164 155 24 119 170 52 102 169 181 91 104 3 143 14 4 120 55 187 95 167 79 179 31 173 192 48 126 86 134 121 166 2 174 165 168 13 38 15 113 18 137 176 22 189 148 154 35 182 42 5 107 82 56 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-0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 donor 1 12 donor 1 13 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 3 11 12 28 cation 6 13 26 33 36 37 38 rings 6 17 21 22 25 29 31 rings 6 30 34 35 39 40 41 rings 6 9 11 19 20 28 32 rings 42 0 0 0 0 0 0 0 1 28