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Showing structure for CDB005754 (1-Phenyl decane)
7716 -OEChem-10101915353D 42 42 0 0 0 0 0 0 0999 V2000 -2.5082 0.1892 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1665 0.0244 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6799 -0.0552 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 0.2361 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0224 0.0716 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 0.0948 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1929 -0.1396 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 0.3193 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5616 0.0006 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 0.1086 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7279 -0.2336 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4974 -1.1526 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 1.1793 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7293 -1.3476 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7787 0.9841 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3698 -0.2793 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 1.1993 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5620 -0.5158 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 -0.9801 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 0.7362 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 0.6657 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5951 -1.0564 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.4866 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 1.2347 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0766 -0.6644 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1016 1.0649 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 0.8087 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4466 -0.9062 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1225 0.5841 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1143 -1.1372 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 1.3348 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5172 -0.3511 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6335 -0.7117 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6526 1.0037 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6909 -1.2427 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7102 0.4851 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6782 -0.1205 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0052 -1.9913 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0935 2.1664 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1893 -2.3314 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2774 1.8158 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3288 -0.4312 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7716 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 231 61 264 15 6 30 49 56 39 134 36 74 5 91 278 46 31 108 176 288 32 164 150 16 75 273 38 112 106 173 199 186 23 33 169 98 229 216 54 203 25 87 221 188 249 254 117 263 219 275 214 66 90 64 127 27 47 255 225 223 69 83 210 269 13 159 78 240 177 18 213 165 247 68 192 124 126 76 118 228 260 89 41 146 95 205 59 251 153 135 116 161 166 145 88 115 10 239 244 77 261 182 34 226 141 227 253 195 19 58 163 259 289 190 172 70 136 201 44 212 133 17 24 9 175 82 73 103 60 101 181 55 193 109 236 232 67 43 105 202 29 196 262 21 155 237 45 246 12 208 191 252 158 85 37 14 63 187 266 114 130 71 178 245 197 121 3 283 198 258 128 218 140 102 257 147 42 22 20 268 4 11 51 142 93 2 26 174 204 217 72 271 148 185 151 209 156 152 28 220 279 113 8 99 200 243 179 144 149 241 48 40 222 110 207 168 80 157 234 167 79 160 7 233 123 285 139 57 92 107 276 281 96 129 125 132 100 284 104 235 184 171 137 280 111 277 143 238 94 274 170 270 122 84 242 53 154 52 120 248 180 35 65 230 62 131 194 86 250 50 97 272 206 183 162 81 119 267 256 211 265 138 215 224 287 282 189 286 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 10 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 11 hydrophobe 6 10 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00001E2400000001 > <PUBCHEM_MMFF94_ENERGY> 14.5322 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 18202284702052464455 10354089 29 8574710196568759626 11315181 36 16950282906944332501 11524674 6 15267339648376407469 11638347 137 11312063149029928685 125118 31 7997977885999470591 13533116 47 18341611477965846610 13885169 127 14836130936333043507 14123256 10 18410011035203330560 14251764 18 16415481566703805281 14251764 46 18410855464423155106 14729087 3 12829479347642074023 14933364 13 17967533467558523061 15048467 5 14056721248920276139 15183329 4 18273217486915417155 15690457 1 16630522925414161071 15716309 27 10879991359487992721 17834076 25 18131070433211403697 20397935 70 11023838266616375716 20621476 38 16486980561479490918 20645477 70 18334578989427055570 20735858 18 12535629375522940557 21130983 4 13406795519311152111 21150785 3 18334576853931172789 220451 1 18334569149488065099 221357 26 18259984868728389356 22224240 67 9295287240554563769 23035841 295 16988842792045464183 246663 6 17346600790274610551 28498 318 17275106107319094485 29717793 49 18272376356415033620 33532 11 16917069940869083175 33684 2 17894910724063694914 5758199 1 15068620466692491161 59755656 215 17132120126016462711 59755656 520 18201993348931048815 6438161 24 18334852772075362242 8209 1 18410293609702205513 > <PUBCHEM_SHAPE_MULTIPOLES> 329.27 24.98 0.98 0.96 38.99 0.09 0.01 2.41 -7.65 -1.77 -0.07 -0.24 -0.05 -0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 634.984 > <PUBCHEM_SHAPE_VOLUME> 197 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005754 (1-Phenyl decane)
