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Showing structure for CHEM042586: carbamazepin-10,11-dihydroxy
10061548 -OEChem-10101914363D 32 34 0 0 0 0 0 0 0999 V2000 1.4017 -2.7398 1.3981 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 -2.7541 1.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 2.8624 1.4987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 1.0651 0.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1989 2.6812 1.6697 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 0.5210 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2102 0.5097 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -0.8568 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5024 -0.8669 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 -1.8141 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6701 -1.8152 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1038 1.3886 -0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 1.3704 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 -1.3238 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6646 -1.3429 -0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 2.2562 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 0.9064 -1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 0.8807 -1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5582 -0.4507 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5279 -0.4774 -1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 2.4521 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8774 2.4321 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 -2.3808 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9142 -2.4022 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 1.5908 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 1.5581 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4652 -0.8317 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4189 -0.8660 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 -3.3196 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2794 -2.5029 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 3.5213 2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 2.1443 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 29 1 0 0 0 0 2 11 1 0 0 0 0 2 30 1 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 11 2 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10061548 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.53 10 0.05 11 0.05 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.69 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.57 30 0.45 31 0.37 32 0.37 4 -0.29 5 -0.8 6 0.12 7 0.12 8 0.03 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 donor 1 2 donor 1 3 acceptor 1 5 donor 6 6 8 12 14 17 19 rings 6 7 9 13 15 18 20 rings 7 4 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 4 > <PUBCHEM_CONFORMER_ID> 009986EC00000001 > <PUBCHEM_MMFF94_ENERGY> 103.6959 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.55 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17240201031994162567 11370993 70 18042118920274792660 12035759 4 18050006593063910086 12716301 132 17756129443040756376 13009979 54 17834945374251457971 14251745 187 18118680160889214957 14617773 55 18054505798881785850 14761567 1 18335420170664887714 14817 1 16621477045641611160 15420108 30 16395775763166232056 15906896 17 17841464477476458185 16752209 62 17699558144343028125 16945 1 18186238433018835022 17357779 13 17685215367277651143 18186145 218 18261112950071806670 19765921 60 18187645756542135263 19930374 2 16468946732548569464 20361792 2 17275102846885295629 20510252 161 17972617729452698074 20600515 1 17608897968724821226 21452121 99 17751062824782912859 22112679 90 17838329688184081000 22182313 1 17759512670838296647 22802520 49 18120378914986215863 23382010 3 18188203299041813743 23388829 49 17470154869638701186 23419403 2 17909562983561354051 23493267 7 16805598226571886403 23526113 38 18269273632932003792 23557571 272 17702082708512135650 23558518 356 18271258131552004208 23559900 14 18409733985171862044 238 59 17480558869646595365 25 1 18041278772847335039 2748010 2 17615405196185801867 2803657 2 18124031230631465992 3323516 105 18268987760214834959 353137 74 18336836298865681724 394222 165 17458902622359032914 5262128 65 18129396924942829230 53917941 68 18265347122728723980 549884 4 18341320163234397861 5845 1 14234565472333836425 6438718 38 17343820055794043873 6786 2 14683244153201279131 6992083 37 16751831742643392315 81228 2 18058740087107051768 > <PUBCHEM_SHAPE_MULTIPOLES> 384.02 5.01 3.06 1.61 0.13 0.16 0.2 -0.25 -3.61 0.01 2.1 -0.1 0.36 -0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 854.167 > <PUBCHEM_SHAPE_VOLUME> 202.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042586: carbamazepin-10,11-dihydroxy
