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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 -1.1498 -1.1288 0.2435 2.6093 -2.3662 4.1488 -0.2861 2.0853 5.5999 0.5518 -0.8619 0.7537 -0.5372 -2.1284 1.863 -2.8573 -1.15 -0.2946 3.2449 -4.1206 2.9646 4.3573 2.2253 -4.067 -5.3419 -5.2347 -6.5098 2.9366 0.8306 -6.4562 2.2531 0.1471 6.8174 0.8584 0.0939 -0.1397 1.4888 1.2093 -1.0356 -1.2706 -1.8772 -2.8312 -2.1795 -3.1083 -0.4171 -1.9876 -1.5524 0.4072 -1.2293 0.1245 3.5503 1.4424 3.9084 2.4014 -1.303 0.3138 -3.121 -5.3958 5.6794 -5.1929 -7.4606 4.0233 0.2654 -7.3653 2.8068 -0.9384 6.5998 7.399 7.3833 0.326 0.0146 -1.6042 0.3865 1.5802 0.6428 1.2349 1.7612 0.5092 0.1706 2.1726 0.4314 3.6963 4.5161 0.4847 1.4116 -0.8574 4.1691 6.0235 -0.3514 -0.7877 -1.6522 0.4343 -2.6691 -0.99 -0.5208 -0.9258 -0.4566 -3.5904 -2.6878 -0.659 -4.5304 -3.6276 0.8195 -4.549 1.8987 -0.2848 3.9658 3.994 2.427 4.2779 0.8503 1.2131 -1.59 -1.2597 4.2691 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10930396 42 18195220404849353880 11445158 3 17393933777580952993 11578080 2 17699827558555531544 12156800 1 16087803801593019562 12788726 201 18260545589266703856 1361 2 18266735960169385205 13636023 20 18342444916511891583 13911987 19 18044682964316398692 14068700 675 17418096541738298456 14931854 50 18343868809523225918 15439362 3 17980758560763804405 15664445 248 18339344358183145001 15950262 2 15575005030119463686 17138139 8 17988921214528122638 17492 54 18411703205363990982 2132832 1 18046335332434948982 21857420 4 17253940379614237269 3388396 114 18337963302958966966 4066623 53 17903042601106032725 463206 1 18411698802985602599 66674814 147 18270402805435127458 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 659.26 11.48 6.59 2.83 7.03 4.8 -2.1 -3.74 10.97 -3.46 -0.69 1.91 -0.2 -1.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1330.147 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 386.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 21 196 31 69 211 163 152 22 110 116 177 51 142 25 218 178 220 144 171 128 82 207 151 214 216 195 138 81 137 197 85 199 98 75 189 76 222 17 60 183 70 29 157 175 34 164 173 104 205 153 80 114 40 213 168 146 6 149 221 166 62 145 79 139 187 169 78 4 224 41 36 186 18 8 124 87 118 56 103 172 223 161 159 180 134 208 59 26 170 198 95 132 162 93 156 73 115 102 16 67 192 190 24 141 71 204 92 43 105 15 107 212 117 42 57 108 10 126 9 101 184 5 125 136 215 27 130 45 131 112 120 86 210 129 30 154 219 201 97 155 127 181 194 38 3 54 193 44 158 135 83 122 19 123 12 143 11 133 39 185 111 58 53 148 61 68 84 64 88 77 49 217 174 165 160 121 72 99 150 147 46 74 191 33 91 179 90 66 206 52 32 14 119 2 50 176 28 202 140 37 100 20 35 188 94 55 23 167 209 47 113 63 109 106 65 13 89 203 182 200 96 48 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 1.24 10 0.33 11 0.27 15 0.57 16 0.14 19 0.36 2 -0.77 20 -0.14 21 0.14 22 0.57 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.77 30 -0.15 31 -0.15 32 -0.15 33 0.3 34 -0.15 39 0.36 4 -0.57 5 -0.7 52 0.37 55 0.5 56 0.5 57 0.15 58 0.15 59 0.37 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.9 70 0.15 8 -0.73 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 1 9 donor 3 13 17 18 hydrophobe 4 1 2 3 5 anion 6 20 24 25 26 27 30 rings 6 23 28 29 31 32 34 rings 34 3 2 1 0 0 0 0 1 4