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Showing structure for CHEM042598: 10,11-Dihydroxy-10,11-dihydrocarbamazepin
83852 -OEChem-10101914363D 34 36 0 1 0 0 0 0 0999 V2000 0.3224 3.0542 0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 0.5222 2.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 -3.0710 0.8772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.0697 0.1413 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 -2.9486 0.8574 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5767 1.9380 0.8676 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7616 1.4374 1.4126 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4875 0.9751 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 0.8048 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 -0.3880 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 -0.3972 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 1.5184 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 1.4239 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2513 -1.1324 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9813 -0.9651 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 -2.4085 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 0.7608 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5508 0.8549 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 -0.5693 -1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1556 -0.3399 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 2.3209 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3153 2.2890 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 2.5603 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0964 2.3593 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 -2.1687 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 -1.8922 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 2.7139 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 0.9745 3.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6775 1.2110 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4647 1.3454 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2272 -1.1715 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7591 -0.7842 -2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3426 -3.8977 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1225 -2.4256 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 27 1 0 0 0 0 2 7 1 0 0 0 0 2 28 1 0 0 0 0 3 16 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 0 0 0 0 15 20 1 0 0 0 0 15 26 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 83852 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 3 7 4 8 5 9 2 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.68 10 0.12 11 0.12 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 -0.68 20 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.4 28 0.4 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.37 34 0.37 4 -0.29 5 -0.8 6 0.42 7 0.42 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 donor 6 8 10 12 14 17 19 rings 6 9 11 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> 2 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001478C00000001 > <PUBCHEM_MMFF94_ENERGY> 100.9748 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.693 > <PUBCHEM_SHAPE_FINGERPRINT> 10871710 139 17183912363561325806 12035759 4 18053945047935802396 12716301 132 17974268117522020338 12730499 353 18187364273703477485 13140716 1 18412835681044579448 13544592 271 17985255529071634072 13583140 156 16950851431042968392 14251745 187 18198046170015057629 14617773 55 17703239403429377704 14817 1 9741973064379332355 16752209 62 17272843200715161721 16945 1 17917988395183891385 17357779 13 17832700558476770839 18186145 218 18408601444121999212 192875 21 18339073771116951358 19765921 60 18410008806284284519 19862831 5 18272366443103033093 20691752 17 18265312002506616833 21330990 113 17971215809351775531 21634736 98 18202004313518071732 22112679 90 17842547449337995491 22182313 1 17839190954435919604 22802520 49 17980477085633164213 2334 1 18341057422989408544 23382010 3 18337379543461682959 23388829 49 17760637080064225722 23402539 116 18342735187797544780 23419403 2 17628638857891971907 23526113 38 18200303467365522835 23559900 14 18412831305179903348 25 1 18335137561980166071 2748010 2 17117192344161185816 3060560 45 18045189809080422661 3323516 105 18340200907921705791 353137 74 18269839718116800564 5262128 65 17703523141933039908 549884 4 18271511066154080205 5845 1 10861422334223491517 81228 2 18201732712729398008 84936 31 15503748876699536816 9981440 41 17770200967663628144 > <PUBCHEM_SHAPE_MULTIPOLES> 384.02 5.07 2.89 1.52 0.88 1.09 -0.38 -0.91 3.27 0.2 -1.09 -0.58 0.09 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 845.985 > <PUBCHEM_SHAPE_VOLUME> 202 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042598: 10,11-Dihydroxy-10,11-dihydrocarbamazepin
