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Showing structure for CHEM043849: 3-Hydroxycarbamazepin
135290 -OEChem-03252322303D 31 33 0 0 0 0 0 0 0999 V2000 -4.1866 0.6091 -1.6082 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 2.9176 0.8855 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 0.8446 0.3875 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 2.6736 1.2617 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 0.0882 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 0.2412 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -1.2329 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8367 -1.0456 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1889 -1.9352 1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 -1.8527 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 0.6893 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 0.9629 -1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -1.9024 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0456 -1.5644 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2074 0.0068 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 2.1966 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 -1.2891 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 0.4282 -1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 -0.8358 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5926 -2.5998 2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 -2.4536 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8920 1.6912 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9238 1.9464 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 -2.9166 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3949 -2.5482 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3025 -1.8292 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0151 1.0005 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7523 -1.2543 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0971 3.6313 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8273 2.0880 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8973 1.5063 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 31 1 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 7 2 0 0 0 0 5 11 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 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 13 17 2 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 17 1 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 135290 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.53 10 -0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 0.69 17 -0.15 18 -0.15 19 -0.15 2 -0.57 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 0.37 3 -0.29 30 0.37 31 0.45 4 -0.8 5 0.12 6 0.12 7 0.03 8 0.03 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 donor 1 2 acceptor 1 4 donor 6 5 7 11 13 15 17 rings 6 6 8 12 14 18 19 rings 7 3 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 6 > <PUBCHEM_CONFORMER_ID> 0002107A00000001 > <PUBCHEM_MMFF94_ENERGY> 98.393 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.467 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 17168129162059833135 10610426 29 16343983580934398814 10863032 1 16805324400610579338 11315181 36 18262252058258774286 11370993 70 17823419477667552566 11578080 2 17900228972178203324 12035759 4 18047189652789635799 12553582 1 18271817795290545226 13009979 54 17831567683157768794 14617773 55 18197226858022124912 15906896 17 17840330842344110521 16752209 62 18125992781214238653 16945 1 18412829104980235107 18186145 218 18187088351222564854 18981168 100 16952778792968420023 19049666 15 18265050421797043081 19765921 60 17676488336838576003 19862831 5 18334299738446617974 200 152 18412269428324890334 20361792 2 17775571952451357557 20645477 70 18057026120736684647 21731228 192 8358253726815857316 22112679 90 18054505816061707289 22182313 1 17973148823997805199 22620623 9 17345205393269135300 22802520 49 18046071720226683315 23382010 3 17967816106028291758 23402539 116 18271534091737472030 23419403 2 17540008333683766426 23526113 38 18266182918546779602 23557571 272 17773590530036140042 23559900 14 18409450302428895692 238 59 17621293051029923741 25 1 17749389230572657167 2748010 2 16965493832888985394 2803657 2 18192992617026298848 3323516 105 18337392772166883991 353137 74 18261401000859802858 394222 165 17168138984322926338 5262128 65 18269858448843764334 549884 4 18409722997727692167 5845 1 14233453887399900225 6438718 38 17630349457661872857 6786 2 15472799067803132659 6992083 37 16820790930162773202 7364860 26 18127686247742170825 81228 2 18057611970907218848 > <PUBCHEM_SHAPE_MULTIPOLES> 369.31 5.92 2.65 1.4 0.75 1.1 0.04 -1.13 3.92 -0.06 -1.43 -0.01 0.26 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 820.104 > <PUBCHEM_SHAPE_VOLUME> 194.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043849: 3-Hydroxycarbamazepin
