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Showing structure for FDB004803 (trans-Caryophyllene oxide)
2733430 -OEChem-12282200113D 40 42 0 1 0 0 0 0 0999 V2000 -3.0239 1.3380 -0.2904 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 0.4775 0.2823 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6335 0.2015 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8348 -0.8907 -0.4239 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2926 -1.3014 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 1.1092 0.3316 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5902 1.7473 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1888 0.3390 -0.8863 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7456 2.2012 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 -1.7355 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 -1.0824 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 0.5857 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 0.6929 -1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -2.0541 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9473 0.5712 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2599 -2.1992 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9916 0.4776 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7114 -0.7690 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 -1.8102 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 -1.8985 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 1.6076 -1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 2.5730 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 0.5547 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5593 2.6346 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1382 3.0221 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3165 -1.3196 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1743 -1.2720 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 0.2037 2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 0.1866 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 1.6746 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 1.7815 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.2559 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 0.4335 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 -2.0640 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7904 -3.0728 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0097 0.2620 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3428 1.3747 2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 -0.2464 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 -1.9751 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 -2.8123 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 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 13 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 M END > <PUBCHEM_COMPOUND_CID> 2733430 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 3 12 13 9 6 14 15 8 11 10 2 5 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.3 10 -0.25 11 0.09 14 0.14 15 0.09 16 -0.3 23 0.1 39 0.15 4 0.12 40 0.15 6 -0.04 8 -0.05 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 3 3 12 13 hydrophobe 4 2 3 4 5 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 0029B57600000001 > <PUBCHEM_MMFF94_ENERGY> 46.194 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17989203711885910359 11132069 177 18341886390385204168 12382932 28 18342170059800033288 12491281 212 18059868224607024186 13140716 1 18122907804525487872 13172582 1 18408043996169506712 13538477 17 18040721406920863512 13764800 53 18261689154415817258 14251711 518 17904478506919138787 144361 1 18342731897467662387 14817 1 10737832129077280107 15309172 13 18338530650410396265 15775835 57 18340206293330562389 15881359 60 18336280027639166723 16945 1 18272652333279821300 20511035 2 17469610611303817557 20645476 183 17749968724887445174 21501502 16 18343301440496732182 22802520 49 18059871523263499854 23236772 104 18201717323761011721 2334 1 18411138030390436102 23402539 116 18128516336114069766 23419403 2 17123057010413884513 23557571 272 17631164376040255902 23559900 14 18272367560791431820 2748010 2 18266747878518528151 2897 32 18336825286432352311 353137 74 18340193120887353167 430814 3 17414174420800788107 63268167 104 18340204098549429219 6333449 129 18201716279967751698 81228 2 18268435800782089114 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 4.75 2.37 1.28 2.4 0.36 -0.27 -0.9 0.45 -0.93 -0.16 -0.03 0.1 -0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 672.279 > <PUBCHEM_SHAPE_VOLUME> 186.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB004803 (trans-Caryophyllene oxide)
