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8 23 17 49 2 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 -2.3435 -3.9024 2.9421 -2.0547 -2.7342 -2.0284 7.4426 0.2094 -1.0267 3.8878 -0.5741 0.8273 0.7676 0.2488 -0.0214 2.2504 2.5462 1.5976 -0.6124 -1.11 3.4756 4.4797 1.8378 -0.8917 3.8412 5.8186 -3.5877 5.1759 6.1501 -4.4067 -3.7518 -1.2009 -5.3896 -4.7349 -5.5537 -2.2648 -0.7533 8.3941 -6.2651 -2.8814 -1.3698 -2.434 1.0729 1.4792 0.9471 0.1686 -1.0877 0.2518 1.7618 -1.3339 -0.5453 -1.3779 -1.8767 4.3713 2.0426 0.9705 3.1029 6.5265 5.4447 0.2136 3.0746 -4.2845 -3.1253 -4.8621 -6.3141 -2.64 0.0749 8.1783 8.4842 9.3688 -5.7651 -6.5004 -7.2183 -1.0213 -2.9141 -4.0422 4.6946 2.8795 -5.4041 -3.7235 1.6718 -1.6646 1.2925 -3.0406 0.9829 3.4813 -1.0305 -2.5028 -0.9497 -0.1595 -0.489 0.7626 1.7695 -3.1355 -1.6305 -1.0184 -0.0825 2.0058 2.1263 -2.1885 -0.2713 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Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 110.6083 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.318 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 17401496339148254623 10258939 38 18195509597660314336 10290309 65 17763474915137980745 10985338 1 16812908591812428121 11297750 10 18343300397094116504 11607047 403 16533436379838055923 11991303 11 18119254965342711390 12788726 201 18335137579387557890 13690498 29 18412833482301041382 14675019 173 18264499536707397859 15081414 286 18050569835017221802 15198563 99 18409455773341862933 15664458 14 17983578499273046677 15705408 1 17768522043546716854 15775530 1 17986646316802072640 16087824 20 18340776949288652563 16993438 75 18192154802399027409 22440779 20 18410571799113390084 23576562 1 18195800998301846455 24771750 20 16820251658395638052 25223398 141 18335702676507758748 3103668 31 18409730630000628501 4058900 60 17545882625042954037 4144715 1 17982736568986132715 46939830 39 18268722773612617281 504843 32 18121503449320454548 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 811.65 13.64 10.14 2.1 18.7 19.14 0.66 -13.95 -3.13 -15.03 -4.79 -0.36 0.88 4.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1763.452 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 449.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 120 177 170 174 185 114 17 125 141 211 173 131 154 172 62 176 96 105 73 179 124 20 110 194 212 171 152 102 208 92 218 101 201 146 49 214 163 31 4 50 116 150 65 39 127 206 191 209 147 166 195 148 94 100 161 199 134 159 67 123 26 24 77 144 130 46 190 106 83 207 119 198 213 111 22 167 149 44 155 143 153 109 133 95 29 85 6 164 108 178 202 203 89 35 58 158 196 140 188 52 129 64 160 79 81 90 40 169 74 63 183 75 157 204 115 25 43 57 138 142 86 38 56 104 156 162 112 45 70 27 113 139 53 165 3 16 48 12 41 19 205 11 197 135 14 132 32 217 216 136 66 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6 acceptor 1 7 acceptor 5 10 16 17 21 22 rings 6 21 22 25 26 28 29 rings 6 27 30 31 33 34 35 rings 6 32 36 37 40 41 42 rings 6 8 12 15 16 17 18 rings 6 9 12 13 14 19 20 rings 42 1 1 0 0 0 0 0 1 2