2472065 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 9 8 8 8 8 7 7 6 6 6 6 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 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 21 22 23 23 25 25 26 26 27 16 18 22 15 22 24 8 9 12 24 27 42 10 13 11 14 11 15 28 16 17 29 30 31 32 33 34 18 19 20 35 36 37 21 38 21 39 40 23 24 25 26 41 27 43 44 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 44 -4.5181 2.8259 0.6998 3.8967 4.1921 -3.1543 6.4167 -2.0397 -2.7765 -0.9695 -1.3999 -4.4752 -2.1218 -3.7506 0.4286 -5.1297 -5.1087 1.5493 -6.4477 -6.4266 -7.096 3.8983 5.1191 5.1817 6.2201 7.4632 7.5229 -0.8032 -1.6214 -3.141 -1.6276 -4.3822 -3.2367 -4.3925 -4.5979 1.44 1.4776 -6.9687 -6.9315 -8.1221 6.2274 6.5179 8.3294 8.4262 -0.5253 0.304 -1.2458 2.325 -1.7034 0.3608 -1.735 -0.4248 1.6564 0.3934 1.6983 -0.0898 -1.8795 2.7524 -0.0636 -0.5259 -0.0907 0.9466 -0.9732 -0.5378 -0.9791 1.1203 0.3175 -1.1247 0.9174 0.1969 -1.0904 2.5848 -2.1204 -2.2666 -2.4387 2.8812 3.7032 2.5593 0.2509 1.4062 1.7015 -1.3167 -0.5424 -1.3273 1.958 -2.7128 0.717 -1.6815 2.1347 -0.0508 -0.3807 0.3072 0.8451 -0.1102 0.2381 -0.2468 0.1293 -0.0909 0.1449 -0.2009 -0.5123 0.325 -0.1654 0.9414 -1.4349 0.0267 0.8477 -1.5286 -0.3872 0.1082 0.0023 0.4031 -0.4771 -0.6123 -0.2552 0.3104 -1.4565 -0.5862 0.2895 -0.5598 0.5029 1.1905 -2.3315 1.0151 -0.764 1.7364 -2.4901 -0.4601 -0.7862 0.4936 -1.0035 -0.334 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0025B88100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 81.285 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18059859471495427166 11315181 36 17967255304138741053 11524674 6 15913326922733993415 12166972 35 18413389856306812776 12236239 1 18259984859805697044 12616971 3 13326561982394562120 12760667 363 18343301474798292417 13073987 5 18410854322668983152 13533116 47 18409443674814667490 13685833 64 18410857659810826336 13782708 43 18131911567874820692 13862211 1 18343862234154784549 14251764 18 18131071550092869676 14341114 176 18409731785605469060 14849402 71 16558458816406874016 14856354 85 15913326927440312789 15183329 4 18342174466869073622 15419008 47 17458617926109891325 15716309 27 18202847655994884941 1577012 14 18335140843699547200 15849732 13 17530684329072728870 17093844 174 9439396926560841133 17844677 252 18411423907883036264 18927931 339 18411705383275802919 2026 5 17487912103826449646 21150785 3 16515405170477371862 21236236 1 18341049636641495049 21267235 1 18411985766798206596 21315759 40 17632297895150132895 23522609 53 17986139450057647848 23559900 14 18337103591776407304 23569917 315 18201161061267954239 23576562 1 14346662521189916494 3004659 81 18335134302532745208 3383291 50 18412259545199538554 3545911 37 18334011718018654910 4325135 7 18060699489873354055 5104073 3 18339921524035179056 54039377 194 18266178341415506158 5969126 39 18341607110654201477 59755656 215 18187362117186938886 9996256 80 18272653441323173038 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 514.93 22.25 1.98 1.04 18.39 0.81 0.09 -6.85 -1.75 0.19 0.21 -1.63 -0.22 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1126.067 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 280.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 240 241 246 72 68 45 97 224 182 244 142 24 202 237 135 3 230 215 52 96 27 208 51 176 263 260 210 165 38 15 42 248 94 130 236 58 155 262 113 47 138 23 195 91 139 2 90 147 158 173 209 126 229 28 33 234 141 79 197 192 164 178 21 222 92 132 128 87 123 207 170 198 206 98 69 191 73 20 78 258 148 134 157 129 36 161 211 22 82 108 107 257 225 37 120 159 223 160 101 53 168 175 83 252 40 212 189 154 74 103 81 19 64 144 117 49 250 259 169 35 232 57 115 256 214 76 122 162 12 86 151 220 54 39 25 106 110 217 149 233 184 61 200 63 249 26 31 131 56 253 221 183 44 105 245 112 152 34 93 65 67 243 88 14 235 11 84 55 179 85 95 29 264 116 150 265 216 43 119 203 102 18 227 231 140 174 167 171 185 75 205 193 177 247 156 89 254 109 17 118 104 59 238 100 213 66 6 50 77 255 121 13 99 226 239 60 219 125 143 16 62 10 80 166 111 7 187 188 32 46 145 71 204 251 181 218 127 180 124 228 190 70 8 114 194 261 41 172 199 48 4 146 163 133 242 201 30 153 9 196 5 137 136 186 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.19 10 -0.09 11 -0.15 12 -0.02 13 0.18 14 0.18 15 0.6 16 0.19 17 -0.15 18 0.34 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.71 23 0.03 24 0.62 25 -0.15 26 -0.15 27 -0.04 28 0.15 3 -0.57 35 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 5 -0.57 6 0.33 7 -0.54 8 -0.33 9 -0.33 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 5 6 8 9 10 11 rings 6 12 16 17 19 20 21 rings 6 7 23 24 25 26 27 rings 27 0 0 0 0 0 0 0 1 6