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-1.3508 -2.2261 -3.1543 -0.7567 -2.0742 0.1695 -1.2634 -2.0553 0.0551 1.902 2.7638 -2.609 1.7754 -2.5313 -0.3716 2.4452 0.7573 0.645 -1.5746 4.6737 0.1723 2.8606 -2.1563 4.8905 -1.2879 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04367D8400000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 92.3281 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.141 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18410863186958995612 10985338 15 18195241346561476760 11421498 54 18271810052034768760 11513181 2 15864899920910251313 11578080 2 18189898613672415677 11607047 403 17967259705921674106 12160290 23 17612835560534691934 12758862 65 17388570308548174281 13636023 51 17971181539422228773 14415360 78 17986107633572167968 19315958 150 18189344485835001961 20764821 26 18126540492644871088 3411729 13 18410019805527101462 437795 51 18271254841448566382 469060 322 18192125287916344061 5252454 2 18342167890714909454 5265222 85 18192441972956131588 5776283 40 18199758114584989696 6086070 43 17632296821382526611 6523845 18 18342450478267582241 6703917 75 18265352736055723100 6823239 73 17751079107314843375 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 812.1 15.11 4.55 3.35 10.65 4.94 1.57 -6.48 0.69 -3.48 0.06 -0.36 -2.37 1.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1744.727 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 444.9 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 2 222 90 248 221 157 252 106 256 245 41 151 43 155 9 127 74 200 138 257 52 246 139 59 100 243 193 177 207 32 91 131 217 129 214 153 206 134 174 165 247 220 161 136 99 235 176 89 232 237 70 228 61 109 209 169 182 130 238 148 17 160 253 114 159 11 233 146 211 54 98 226 255 166 230 215 76 251 141 185 196 213 239 132 229 163 149 20 57 152 30 231 15 258 66 126 83 31 117 44 69 119 38 244 87 77 48 234 112 162 202 5 88 135 208 46 107 27 212 186 170 39 128 164 140 223 33 236 49 133 97 65 116 156 95 123 188 219 79 22 198 124 179 45 173 216 168 184 24 81 118 111 167 63 192 108 224 254 210 154 144 191 143 82 40 110 242 183 195 180 71 28 115 47 172 120 72 55 3 58 37 12 67 34 96 78 197 102 189 125 68 8 181 42 19 227 13 86 121 18 150 25 137 145 50 60 104 4 75 93 158 249 122 204 56 23 14 218 103 187 171 10 175 250 16 36 203 53 241 35 194 51 73 113 1 80 205 64 6 26 147 105 92 201 101 7 178 94 240 190 225 21 199 29 85 84 62 142 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 52 1 -0.57 13 0.33 14 0.57 15 0.33 18 0.18 19 0.57 2 -0.57 20 -0.18 22 0.3 23 0.29 24 -0.3 25 -0.15 26 -0.14 27 -0.14 28 -0.15 29 -0.15 3 -0.73 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.9 40 -0.15 41 -0.15 5 -0.73 53 0.37 55 0.36 6 0.03 64 0.37 68 0.15 69 0.27 7 0.3 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 80 0.15 81 0.15 82 0.15 83 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 donor 1 6 cation 1 6 donor 3 13 16 17 hydrophobe 5 6 20 21 24 25 rings 6 21 25 28 29 30 31 rings 6 26 32 34 36 38 40 rings 6 27 33 35 37 39 41 rings 6 7 8 9 10 11 12 rings 41 1 1 0 0 0 0 0 1 4