70680819 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 8 8 8 7 7 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 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 19 19 20 20 21 21 22 7 39 14 18 6 9 10 8 11 32 7 23 24 8 25 26 27 12 28 29 13 30 31 14 17 33 34 35 36 37 38 15 16 19 18 20 18 40 21 41 22 42 22 43 44 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 7 1 6 8 25 3 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 -2.7514 1.1833 2.8346 -3.9203 -0.6252 -3.5796 -2.9584 -1.6292 -4.1305 -5.1143 0.648 -5.3044 -5.4406 1.5656 2.9556 3.3956 1.0951 2.4772 3.8388 4.7151 5.154 5.5912 -2.8718 -4.4539 -3.6522 -1.2899 -1.7859 -3.2242 -4.2614 -4.9153 -5.9928 -0.8291 -5.3773 -5.1902 -6.2682 -6.1778 -4.5558 -5.8813 -3.6145 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13757806854353062211 10906281 52 18342454903043661542 11045977 3 18186801383209509827 11089746 13 16844996945052148449 11370993 144 18334860502520031387 11545043 162 17095514080802588628 11552529 35 18196090177901044939 11796584 16 16589971751708917706 12236239 1 17632570556875025350 12403259 118 17988932163116911969 12596602 18 17775281689982472754 12616971 3 18202558493111156164 12633257 1 18261118465268808859 12670546 177 9511458909976295473 13103583 49 18335431131985819433 13402501 40 17822013107595915139 13583140 156 17168683294002225014 14251758 9 16845302600784081868 14341114 176 18335424534430892224 14386348 63 17748822999527647623 14528608 73 8934995975691965322 14790565 3 17468489561017166828 14950920 106 18410863187359858033 15475509 8 17917446306762456996 15527383 91 18408324358786747421 15880784 105 18040722514948703273 17844677 252 16950280697975609732 18785283 64 18115309024427867700 20739085 24 18408891745663243540 21267235 1 18338232662482008930 21623969 137 18334856130354301738 231179 274 12247674994016908950 23557571 272 16878490251061372125 23559900 14 17167572804406333741 26918003 58 18334012779055087489 2838139 119 12319736942661434907 312425 54 18186810158217982483 341906 21 15410892963781258273 5104073 3 18410569612890594738 5895379 119 14692304987907158904 602551 16 16515684463552667610 7495541 125 17458344143825217156 7970288 3 14924241447033274625 8863177 126 18040999557366631874 9849439 229 15265402184313479387 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 425.18 13.88 2.12 1.66 5.15 0.27 0.61 -2.18 -7.27 -0.81 -0.54 2.79 -0.06 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 888.497 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 241 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 250 126 82 62 224 81 171 162 263 36 199 138 179 231 129 102 217 2 50 69 72 12 206 245 60 30 181 165 56 9 47 178 45 63 262 168 234 119 180 49 109 83 225 242 11 122 163 5 146 169 248 59 27 132 99 80 87 55 201 89 222 65 141 98 182 175 256 40 3 133 177 208 68 121 251 186 103 64 142 101 16 166 188 218 31 200 205 66 96 94 173 211 28 20 159 25 148 184 221 209 216 257 192 230 155 183 106 246 160 264 67 202 228 112 198 61 78 189 161 157 57 90 136 84 58 227 79 8 74 164 97 219 21 95 267 41 149 187 170 196 123 266 115 193 113 92 71 241 147 244 10 44 259 137 204 236 32 13 210 105 34 238 125 249 114 153 73 43 194 261 131 53 6 116 154 38 191 143 139 190 37 214 213 265 176 48 35 26 91 52 152 104 235 237 134 229 70 135 144 93 77 108 258 156 220 226 86 240 167 195 120 158 33 260 254 174 111 14 151 203 212 223 4 253 185 107 85 54 46 127 110 24 22 243 100 215 232 42 51 233 150 88 76 117 247 124 23 17 197 172 128 252 145 19 239 15 75 255 29 7 39 18 130 140 207 118 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.68 10 0.27 11 0.11 14 0.47 15 0.09 16 0.09 17 -0.14 18 0.47 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 3 -0.57 32 0.4 39 0.4 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.87 6 0.27 7 0.28 8 0.37 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 6 11 14 15 16 17 18 rings 6 15 16 19 20 21 22 rings 22 1 0 1 0 0 0 0 1 3