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Showing structure for FDB016231 (alpha-Caryophyllene alcohol acetate)
131752165 -OEChem-03242302253D 47 49 0 1 0 0 0 0 0999 V2000 -2.3210 -0.0554 -0.4018 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 -2.3525 -0.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 0.8944 -0.4549 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1138 0.2476 0.9608 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1973 1.0390 -0.9915 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4127 0.0504 1.1743 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9122 -0.1263 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 -0.0369 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -1.0163 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0522 -0.7248 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8081 2.3893 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0357 1.3380 1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 2.6047 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 0.9582 -2.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7841 -1.1320 2.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 0.2084 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 -2.0135 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9893 -1.2502 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4632 -1.0221 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 1.8788 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5243 0.9206 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 -1.0719 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 -0.7957 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 0.5201 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4229 -1.2381 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -1.8916 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 2.4441 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3047 3.2249 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 1.4738 2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 1.2258 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 2.9535 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 3.4112 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 -0.0287 -2.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 1.7003 -3.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 1.1494 -2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 -2.0950 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8593 -1.1555 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 -1.0587 3.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7433 1.1501 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8588 0.4621 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6988 -0.2698 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 -2.7097 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2511 -2.5283 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4113 -1.7942 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8229 -0.3940 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9852 -1.9823 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6707 -0.5532 -1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752165 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 8 5 4 3 11 9 10 6 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 18 0.66 19 0.06 2 -0.57 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 3 10 16 17 hydrophobe 5 3 4 8 9 10 rings 8 3 4 5 6 7 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 07DA60E500000001 > <PUBCHEM_MMFF94_ENERGY> 73.7263 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.32 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18130787798377440288 11578080 2 18189312671936548709 12011746 2 13829860139900254339 12403814 3 17131537397654331336 12423570 1 15798161647809990272 13004483 165 18273207582362357039 13024252 1 15864936217415059672 13134695 92 17488731419860296521 13299463 15 17603576405180539302 13544653 18 18273215330472777079 13583140 156 17272828945850510618 14617773 55 18261693496675453556 14817 1 16745013980350941137 15852999 172 13045941261852155376 15906896 17 18046647615269719745 16945 1 18263631897020296005 17349148 13 16226316033285181330 19010151 120 18130232656516229657 192875 21 16008740291482647382 19765921 60 13479121419771542277 200 152 18334855022099569986 20525323 117 18041287560798665904 20600515 1 17703240614810361645 21296965 67 18413385458106534645 21452121 71 18269562812927121277 21524375 3 17104249481853459508 22112679 90 18197527119175732305 23402539 116 17385991880491722942 23419403 2 18049123899970571452 23557571 272 18410281502648366728 23559900 14 18271517607837456882 25 1 13695856017830205215 2748010 2 16807317901502169328 3060560 45 16517629573132947943 3323516 105 16515972578997347011 347723 3 16805592668757682649 394222 165 16553694769730408945 427121 178 16626060974628031321 5845 1 18263099767762786004 7364860 26 17909261730560996945 81228 2 18114751447130075112 > <PUBCHEM_SHAPE_MULTIPOLES> 379.27 5.65 2.27 1.81 1.12 0.48 -0.04 -3.95 -1.11 -0.99 0.09 -0.3 0.39 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 803.103 > <PUBCHEM_SHAPE_VOLUME> 215.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016231 (alpha-Caryophyllene alcohol acetate)
