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Showing structure for CDB000330 (cannabidihydrophenanthrene)
53438738 -OEChem-10071910303D 32 34 0 0 0 0 0 0 0999 V2000 0.5352 -2.3879 -0.4275 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 0.1187 0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0727 -2.2414 0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2162 2.5045 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 2.4972 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 1.2263 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 0.0038 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8668 1.2290 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1806 0.0076 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 1.2563 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -1.1637 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2685 1.2654 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9542 -1.1507 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 0.0834 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.1238 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3512 -1.1040 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0074 0.1012 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1759 -1.1220 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 2.6096 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 3.3721 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 2.5717 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 3.3758 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 2.1990 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7892 2.2031 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5034 -2.1086 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 -2.0609 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0927 0.1410 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 -3.0569 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 -2.9856 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2482 -0.9076 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 -1.5566 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9461 -1.8203 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 28 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 16 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 23 1 0 0 0 0 11 15 2 0 0 0 0 12 17 2 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 17 27 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53438738 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.53 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 0.08 17 -0.15 18 0.28 2 -0.36 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 4 0.14 5 0.14 6 -0.14 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 donor 1 2 acceptor 1 3 donor 6 4 5 6 7 8 9 rings 6 6 7 10 11 14 15 rings 6 8 9 12 13 16 17 rings > <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> 56 > <PUBCHEM_CONFORMER_ID> 032F691200000001 > <PUBCHEM_MMFF94_ENERGY> 64.3246 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.49 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18409722958904259387 10608611 8 18410568479246477485 10616163 171 18410856521037993903 108231 29 18343020025375257320 10967382 1 18411136909572491015 11132069 177 18411132532784707624 12011746 2 18411411787753839485 12032990 46 18411139159956032056 12403259 226 18339636845086496993 12839892 36 18265878178218244522 13140716 1 18412266155227676753 13214271 11 18341609304701293127 13288520 33 18411421683390027198 13862211 1 18412257342097209886 15196674 1 18410574019595786928 15536298 74 18270961353363925832 16945 1 18266460901704860165 17357779 13 18263625399103939077 17804303 29 18411983580575508836 19107657 46 18411136913877994925 19141452 34 18272091613026356335 19591789 44 18411699932556511942 200 152 17917422134232424797 20028762 73 17915459617441455439 20261772 1 18130223864787149350 20510252 161 18343581811650978360 20588541 1 18410855417490011061 21029758 27 18335425715483419756 21267235 1 18410019840213549387 21421861 104 17825950321121688115 21501502 16 18122904226844090760 221490 88 18263931101458305554 22182313 1 18193534856658448781 2297311 6 18341624685332659982 23175994 123 17418376882811884328 2334 1 18339078323376220069 23402539 116 18408316679300637814 23463225 33 18408885156787363084 23557571 272 18271812250719985316 23559900 14 18195523697711002326 2748010 2 18339068406275836029 2871803 45 18335696130913990439 3312278 4 18339079289590887441 335352 9 18410573946903317557 34934 24 18337666404722962887 5104073 3 18412262852276137176 5493415 88 18411698824402176153 59755656 215 18266742389640443070 7364860 26 18124033691716727065 8809292 202 18333734628124536299 9709674 26 18269557126406375766 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 7.9 2.51 0.65 4.27 0.38 0 -3.21 0.15 -1.08 -0.02 -0.04 0.04 0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 780.977 > <PUBCHEM_SHAPE_VOLUME> 189.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000330 (cannabidihydrophenanthrene)
