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Showing structure for FDB111650 (13-Heptadecyn-1-ol)
557439 -OEChem-09042101013D 50 49 0 0 0 0 0 0 0999 V2000 -9.4477 1.3997 -0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 -1.2771 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 -0.4027 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 -1.0842 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4984 -0.6216 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 -1.9035 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6520 0.1613 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 -1.6178 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0332 -0.0606 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8966 -2.4096 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1266 0.8096 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2797 -2.1297 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4723 0.5765 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6798 -0.7262 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9912 0.4254 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3554 1.8383 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 2.7756 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5413 4.2466 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 -1.0505 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 -2.3327 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 0.6540 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2509 -0.6410 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 -0.0202 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 -1.3515 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7472 -1.6899 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4103 -0.3379 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 -1.6615 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 -2.9718 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4114 1.2311 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7077 -0.0936 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9828 -0.5424 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 -1.8795 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9720 0.1467 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3053 -1.1183 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 -2.1724 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 -3.4825 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8583 1.8702 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2134 0.6030 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -2.3917 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0144 -2.7778 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4273 0.8348 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7836 -0.4681 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2935 1.2303 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6927 2.0039 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2025 2.0770 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3366 2.5338 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 2.6143 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3633 4.5341 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 4.8755 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8431 4.4524 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 43 1 0 0 0 0 2 3 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 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 3 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 557439 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 290 123 118 13 80 98 141 2 43 296 224 83 20 12 297 53 74 25 125 41 37 56 267 44 102 286 14 160 161 301 230 18 60 31 218 107 192 247 130 38 55 97 132 52 307 240 112 91 75 178 8 148 254 238 57 202 265 3 262 212 47 285 185 104 32 201 284 106 95 179 203 88 195 281 152 295 5 268 308 135 214 111 23 239 40 138 72 220 149 157 294 110 94 198 205 292 70 59 170 193 139 120 283 54 127 279 115 108 153 16 81 151 300 225 168 232 256 71 162 305 222 164 116 142 22 258 93 50 242 146 137 159 4 189 140 173 65 278 143 46 66 235 6 82 15 197 209 49 244 73 35 26 271 277 24 113 62 288 207 213 109 150 145 274 216 129 206 64 186 245 63 68 309 69 114 99 122 51 29 248 208 117 306 21 269 275 187 250 103 36 92 45 183 199 27 78 67 11 255 233 304 96 131 184 273 134 249 42 100 263 61 126 259 276 30 158 58 227 128 154 119 172 211 33 210 121 219 39 169 289 19 234 165 298 79 175 90 280 147 7 236 246 84 48 223 136 200 76 10 105 303 174 299 190 261 85 28 17 177 264 257 302 231 181 253 252 293 237 204 101 228 156 163 241 243 171 215 133 87 270 182 86 155 272 9 167 260 34 188 291 144 221 176 217 166 191 180 77 251 282 229 194 124 89 226 266 287 196 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.68 12 0.2 13 0.28 14 -0.2 15 -0.2 16 0.2 43 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 1 18 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0008817F00000001 > <PUBCHEM_MMFF94_ENERGY> -1.5501 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10066227 49 9367350332092569265 10411042 1 17978510833439010430 11315181 36 18272934896244215699 11374522 174 17754185485768661652 125118 31 18261115140753352557 14142895 15 18341048614454810831 14251757 52 18409445877900437659 14251764 18 17846780672843369123 14251764 46 17632291225351564438 14251764 75 18047753982478008028 14429380 56 18410282623286632727 14598715 104 17313371298273021293 14919807 6 12534806889676108779 155225 6 18046350996866681500 15840311 113 18411140229387019596 16087824 20 18410012179163667836 16120349 18 18410852162099791245 17810953 82 18335985389447867860 19427546 62 18411138061178543270 20157964 124 18412265021720170790 20281389 69 18260547780042519927 20554085 129 16588021308032775089 20621476 38 8790889583456047355 20771845 171 17274830120883652454 22224240 67 18040436564885718891 28498 318 9799689290839686411 33532 11 9079112254937570425 3472631 163 18272937163253946046 34797466 226 18202005386843372222 444735 82 18261116274493187957 44555599 121 18201445731388206521 445580 126 18342448262903020082 5312510 48 18340768243216246736 59682541 35 17894920620744628507 60111433 81 17344048926993372976 > <PUBCHEM_SHAPE_MULTIPOLES> 364.56 27.77 3.55 0.69 54.17 3.73 0 19.34 -0.49 -10.63 -0.11 0.09 -0.05 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 660.355 > <PUBCHEM_SHAPE_VOLUME> 232.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB111650 (13-Heptadecyn-1-ol)
