23615402 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 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 14 14 14 28 13 15 29 16 30 15 16 12 13 23 11 26 27 10 11 17 18 13 19 20 15 21 14 16 22 24 25 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 8 9 15 21 1 1 12 7 14 16 22 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 -2.9931 -0.3266 3.2398 -3.1017 4.3762 -4.9185 -1.431 4.6322 2.207 0.9605 3.4888 -2.7685 -0.3128 -3.1054 3.7683 -3.7151 2.2946 2.0737 0.8627 1.0308 3.4343 -2.8249 -1.3057 -4.1241 -2.4199 4.4952 4.6743 -1.6839 3.4119 -3.7359 -2.1645 1.7777 -1.7692 -0.3696 -1.2851 0.3695 0.1251 1.32 1.0428 0.2791 0.5423 0.4389 0.8299 -0.3709 -0.9075 0.1416 0.9559 2.1109 0.3328 -0.7763 0.6446 1.5125 -0.6613 -0.1492 -0.1205 2.3035 1.2787 -2.1907 -2.7044 -0.5366 -1.3035 -1.1027 1.0756 1.8979 -0.8258 0.7583 0.0993 0.0374 -0.1542 0.2976 0.5209 -0.3472 -0.3219 -1.6006 0.1679 0.8008 -1.246 0.0631 1.3883 0.0115 1.61 -0.5584 0.7311 -1.9348 -2.4171 0.269 -0.9808 -1.0139 0.835 2.6275 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 016857AA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.3808 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.865 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 18407755936944692917 12032990 46 17894353267331519953 12186901 62 14562520783148761711 12553582 1 18334850593925127234 12633257 1 18201997682009731014 13167823 11 18272650177206277735 13296908 3 17749385974950296152 13533116 47 15984831367976105959 13631057 29 17698149991801141894 13675066 3 18334296474329676833 13760787 19 17846500365470132140 14252887 29 18186803586844484272 14386348 63 17676492752048742176 15239191 94 18340197514733985526 15537594 2 18335706022630329262 19026448 5 17703788149809938852 1986462 14 15140672579623967109 20281475 54 18343577469180377652 20300324 65 12035448341934368279 20432913 95 18409167722722508552 20645477 70 18337663140474244510 22094290 60 14779262016821114293 22485316 2 18341325660644992828 22926399 37 9655576297338884507 23503953 91 17989198240076521842 23503958 8 17917705863851123223 235170 7 15430315802369056462 23557571 272 15213297517108397631 23559900 14 17095511882343900304 300161 21 18059848480695319712 3268164 11 13767922446948404227 351380 180 12967127177250829923 4175511 318 14490457691384032815 474 4 10231745700240423650 573450 72 17489863843437054007 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 293.81 10.2 1.72 1.32 3.82 1.07 -0.23 1.45 -1.47 0.05 0.39 -1.02 0.07 -1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 561.328 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 180.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 186 110 286 280 160 72 265 34 76 264 149 67 27 288 193 93 120 63 207 30 53 142 173 161 188 176 273 21 75 247 261 139 220 83 31 117 245 281 17 171 189 82 122 40 198 56 35 233 79 287 237 195 36 229 123 144 159 210 51 240 197 227 236 74 136 166 116 90 239 97 212 278 141 119 208 41 125 248 16 61 231 38 274 168 102 262 14 185 52 69 234 89 289 54 269 32 241 182 45 58 105 205 216 272 138 131 109 283 59 203 6 249 137 81 180 196 101 165 174 221 191 64 140 49 4 263 37 155 121 108 151 279 115 194 200 47 20 284 276 187 169 10 73 103 181 268 50 177 224 11 267 242 80 184 214 48 167 190 209 126 128 65 250 46 256 96 55 252 100 146 164 201 243 206 148 178 23 282 219 172 223 179 12 225 255 199 62 85 71 183 253 5 257 271 112 111 88 254 18 246 170 22 285 251 217 157 134 95 150 25 8 202 24 192 9 260 270 130 235 78 275 39 232 244 43 98 3 86 118 19 213 153 258 135 226 106 124 87 57 230 94 129 42 218 84 60 145 277 13 91 211 114 107 66 215 99 15 33 29 68 158 228 152 127 104 222 143 2 238 113 175 147 7 156 154 77 26 70 266 92 132 204 259 133 44 162 163 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.41 10 0.06 11 0.33 12 0.36 13 0.57 14 0.23 15 0.66 16 0.66 2 -0.57 23 0.37 26 0.36 27 0.36 28 0.18 29 0.5 3 -0.65 30 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.73 8 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 3 3 5 15 anion 3 4 6 16 anion 16 2 1 1 0 0 0 0 1 2