70678319 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 8 7 7 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 2 2 2 3 3 4 4 4 4 5 5 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 6 6 8 25 16 18 5 6 7 19 9 10 20 21 22 11 23 24 12 26 13 27 15 16 14 28 14 29 30 17 31 32 18 33 34 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 4 5 6 7 19 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 -0.3529 0.7398 4.2722 -1.3548 -2.7236 -0.2885 -0.9736 1.8725 -3.5593 -3.1459 3.0027 -4.8172 -4.4037 -5.2394 3.8115 3.2723 4.8504 5.0372 -1.4151 -0.6926 -0.0931 -1.7775 2.2021 1.5511 0.7208 -3.2412 -2.5184 -5.4675 -4.731 -6.2182 3.6409 2.676 5.4933 5.8336 0.4031 -1.343 1.4932 -0.5457 -0.1489 -0.4257 0.2772 -1.4261 -1.1104 1.1776 -0.5422 -0.7456 1.5425 0.5809 -0.8968 0.6523 -0.0577 1.1152 -1.5955 1.3056 -0.1646 0.2997 -2.471 -1.1671 -1.9736 -2.1467 1.9594 -1.494 2.5762 0.8654 -1.8232 0.9852 -0.3137 1.8039 1.0772 0.0057 0.7571 -0.9172 -0.3948 0.1717 -2.1502 0.8987 0.1733 -0.4831 0.4564 0.6533 -0.0033 0.5649 -0.6177 1.1047 -1.0052 -0.2917 -1.2363 -1.8975 -2.6321 -2.8941 0.9216 1.9142 -0.7905 0.2502 -0.8981 1.0965 -0.0672 0.9397 -1.159 1.9486 -1.8395 -0.5541 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436772F0000000C Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.9859 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 15357702981044942532 11405975 8 16952797364084903179 11595378 159 16732974289308901629 11858739 19 8502379922787300416 12555020 224 13758075186118027781 12730499 353 18411991264857901754 13897977 58 18335423456905517957 14251751 18 10881697822608594137 14251764 75 17317346217259722396 14289901 80 16805597015042994706 14341114 176 18409174294391768929 14341114 328 16370728144976440968 14528608 73 18413385449379456591 14787075 74 16081093705065659637 14848160 23 11241969299770019057 15048467 5 18334296444565326273 15099037 51 14908181945210238158 15239154 128 18409727339929143897 15788980 27 9943805599363611391 16752209 62 14907905924947897778 17349148 13 13045945668266898859 17834072 14 10737283536946061267 17834072 33 18060413634225400911 17834072 8 15051735287144484020 17844677 252 18343027683122526409 18186145 218 18130496496620986362 18785283 64 17532947214118215156 200 152 11314308347620947059 20369508 70 13039180390949902654 20374829 77 11743843551427214858 20645477 70 17346326981577445686 20871999 31 17059479867787725270 21150785 3 16486681563289510701 21652331 79 18411416198300461505 22079108 93 18334857246629002355 22854114 59 17748825211251130190 23402539 116 15936404555051621207 23402655 69 17775566464211179232 23557571 272 17386290878634509767 23559900 14 18051406275767245699 3004659 81 15123519095093999340 3009799 131 16588295108562498799 32948 21 14620797089210626258 34797466 226 18342465850139962717 351380 180 10087638191413287771 449060 50 18335983082427775079 5104073 3 17968657116686037097 5374978 207 15068340112116402844 542803 24 18411420604831022363 559249 180 10735887144705509525 59755656 520 17968094253054662410 633830 44 18272080595971077174 6442390 28 18187086178381121978 77779 3 18410292484621461515 8988823 20 13118289204163732262 90127 26 18342742913942641243 960060 61 13398631680029982200 9882013 296 16950279594179186798 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 354.6 12.43 1.44 1.27 1.25 0.07 -0.4 3.15 1.41 -0.07 0.15 0.35 0.18 0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 747.725 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.9 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 12 76 206 190 211 205 220 101 166 250 196 174 267 237 75 95 139 147 221 89 142 212 143 209 259 27 269 41 182 270 58 249 109 168 241 271 170 243 254 65 257 82 20 154 145 208 229 268 244 159 150 81 22 219 189 2 144 103 183 277 176 276 116 240 273 44 242 164 232 256 1 99 57 161 234 29 262 88 252 266 98 192 188 37 248 92 66 131 263 195 50 215 118 94 162 264 115 85 194 172 224 217 180 62 274 272 113 52 45 187 24 245 73 140 201 14 214 61 163 200 102 53 213 261 138 136 231 79 90 157 107 32 43 51 181 121 235 239 258 86 225 25 265 151 38 114 80 122 67 185 238 132 105 137 47 156 133 106 165 227 126 207 153 64 35 68 202 255 3 236 134 54 42 69 31 169 275 246 100 63 173 83 55 247 216 16 10 49 155 48 152 21 226 4 197 123 125 13 46 5 40 15 223 117 33 167 93 149 84 218 177 148 6 233 59 34 17 251 260 120 7 70 193 230 135 198 178 8 39 141 175 87 71 191 204 199 111 222 210 108 146 30 104 36 110 28 203 124 23 60 184 26 72 158 112 127 186 56 119 74 9 77 253 96 228 179 97 11 130 91 19 78 171 128 18 129 160 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.16 17 -0.15 18 0.16 2 -0.73 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 0.2 5 -0.14 6 0.57 8 0.44 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 donor 1 3 acceptor 1 7 hydrophobe 6 3 11 15 16 17 18 rings 6 5 9 10 12 13 14 rings 18 1 0 1 0 0 0 0 1 2