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Showing structure for FDB006158 (beta-Ylangene)
157009952 -OEChem-03242320493D 39 41 0 1 0 0 0 0 0999 V2000 0.9305 -1.2251 -0.0655 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2863 0.4887 -0.4080 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7547 -0.2643 -1.3142 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7073 0.1103 0.7710 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6652 -0.1893 -0.3860 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2395 -2.2380 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 0.6061 -1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5573 -1.5349 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9154 1.0016 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 -1.9659 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 1.5415 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6854 0.7139 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 1.2205 1.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1318 1.8331 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8882 -0.0982 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 1.5573 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 -0.7482 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2414 -0.0091 1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -0.3778 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 -2.9834 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 -2.7853 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 1.2109 -2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 -0.0338 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3925 -2.1990 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5809 -1.3856 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1273 -1.3090 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 -2.7366 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3267 -2.4571 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 2.5141 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 1.7221 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2325 1.1825 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 0.7877 2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 1.8413 1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2996 2.4727 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5997 1.4301 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8674 2.4779 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6794 0.5729 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6528 -0.7540 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3162 -0.6994 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009952 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 11 0.14 13 -0.3 32 0.15 33 0.15 4 0.12 9 -0.25 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 12 14 15 hydrophobe 7 1 2 3 4 5 6 8 rings 7 1 2 3 4 7 9 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 095BC82000000001 > <PUBCHEM_MMFF94_ENERGY> 46.5887 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.73 > <PUBCHEM_SHAPE_FINGERPRINT> 11680611 10 17096085925617650787 11725454 13 16985990688294112024 12138202 97 17987523791183436284 12202030 40 12613846433467665256 12251169 10 17968363641380998176 12326174 3 17632297830788914166 12423570 1 17822838858107931214 12491281 212 17969236692457899556 13024252 1 13411517835984960090 13132413 78 17693661420195501592 13134695 92 17771332081111836062 13380535 21 18339092578341085459 13380536 127 17896041125222896779 13380536 237 18270952535463647239 13464514 151 17846228734680082208 13538477 17 17532937318681733139 13571099 52 17916574466243385680 13764800 53 18266752457259614449 13839132 238 18198908191547325756 13922767 16 18196363728398661777 14344429 50 18059296461291124926 14648413 74 18114193990223346087 16945 1 18193835079114178223 17357990 137 17895478149594955260 18186145 218 18131359583352882969 20511035 2 18409729551684690942 20645477 70 18270116808723180183 20715346 28 18260824857014722481 20767249 145 18041262310169130497 21028194 46 18411140221145231083 21040471 1 18337393836991686926 21501502 16 18340767130218473159 21524375 3 17487032708206494944 21930827 45 18198069281281335742 21947302 44 17704076226088002208 22802520 49 18056226719310263630 230 275 18413388730776863549 23402539 116 17697577146338191559 23419403 2 17324605948628468206 25 1 17775017802907225968 2748010 2 18408605833926813071 276578 36 18411430522031834739 305870 269 18340474625823327034 3286 77 18271810060544925659 528886 8 18188225272205341214 5337951 7 18131081415068402126 53812653 166 18343028817004214602 7364860 26 18272091535057789478 81228 2 17837210746404384683 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 4.89 2.1 1.38 3.98 0.73 0.09 -1.92 0.9 -0.36 0.05 -0.98 -0.51 0.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 650.214 > <PUBCHEM_SHAPE_VOLUME> 172.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB006158 (beta-Ylangene)
