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Showing structure for CHEM021337: Carbamazepine-10,11-epoxide
2555 -OEChem-03252319403D 31 34 0 1 0 0 0 0 0999 V2000 0.0068 -1.2274 -2.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8064 3.0664 -0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 0.8981 -0.3107 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 2.5359 -1.4387 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -1.9136 -1.1718 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7845 -1.8845 -1.2120 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5029 -1.0858 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 -1.0302 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 0.2459 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 0.2867 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 -1.6488 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7869 -1.5509 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 0.9615 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0758 1.0267 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4947 -0.9345 1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6147 -0.8110 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 2.2091 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 0.3748 1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2593 0.4817 1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 -2.8570 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 -2.8093 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 -2.6706 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 -2.5604 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 1.9813 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 2.0268 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 -1.4020 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5343 -1.2472 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 0.9385 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8938 1.0619 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 3.4694 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 1.8510 -1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 17 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 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 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 16 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 18 2 0 0 0 0 15 26 1 0 0 0 0 16 19 2 0 0 0 0 16 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2555 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 6 2 3 5 7 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.3 10 0.12 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.69 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 0.1 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.29 30 0.37 31 0.37 4 -0.8 5 0.08 6 0.08 7 -0.03 8 -0.03 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 4 donor 6 7 9 11 13 15 18 rings 6 8 10 12 14 16 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> 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> 000009FB00000001 > <PUBCHEM_MMFF94_ENERGY> 97.1895 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.465 > <PUBCHEM_SHAPE_FINGERPRINT> 10610426 29 16515680052515889363 11086676 242 18410290302952005778 12251169 10 18272929423089791314 12382932 28 18131071515342904083 12400797 245 18408321107364577194 12403814 3 18338778075360988736 12423570 1 11482463498175699196 12633257 1 17984425131087875643 12644460 14 17973477500437908297 12696612 119 18339091461712814083 12716301 132 17686631142646918448 13172582 1 18342457040850886443 14178342 30 18270697380737584451 14761567 1 15745542886964796374 14817 1 13961353690408825788 15309172 13 17774712087303979762 15422964 175 18187359909204600994 15881359 60 18126541493007994039 16945 1 18060698381524202670 17349148 13 18272369802537740867 18219364 16 17843667881867476098 19930374 2 18267016150945138227 20511035 2 18129393733545030063 20559304 39 18267318701484710601 21421861 104 17757577496156351435 22112679 90 18054222399965474580 22149856 69 17343820113116710275 23388829 49 17982717872955484775 23419403 2 17411068239943016125 25 1 9511467748617745842 2748010 2 17909552752854400511 3797600 57 17474136639535374835 394222 165 17833858314118683217 484985 159 16810352312892612530 5845 1 17904157681557907944 6786 2 15368366843601250246 68419 9 17622725735849784076 6992083 37 18198890577828604406 81228 2 17901117325790771289 84936 31 15840149879440042166 90316 7 18189054205083103753 > <PUBCHEM_SHAPE_MULTIPOLES> 369.31 5.05 2.64 1.64 0.44 1.27 0.26 -1.2 -3.7 -0.06 1.38 -0.21 0.07 -0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 822.178 > <PUBCHEM_SHAPE_VOLUME> 194.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM021337: Carbamazepine-10,11-epoxide
