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Showing structure for CHEM020231: Normorphine
443403 -OEChem-10091914443D 37 41 0 1 0 0 0 0 0999 V2000 -1.5262 -1.0753 1.1991 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 -3.0063 -0.5742 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8464 0.6167 0.8006 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 0.8528 0.2728 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7734 -0.5196 0.6419 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7124 -0.5352 -0.5482 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2383 -1.6682 0.8089 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2515 0.9384 -0.4196 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2454 0.5715 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -0.2365 1.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 1.9390 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 1.6985 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2368 0.0859 1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 -2.5500 -0.4630 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0420 -1.0059 -1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 0.1850 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 -1.9240 -1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1378 2.5021 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6009 0.9791 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 2.1519 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 -1.2640 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 -2.3285 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 1.4419 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -1.1091 2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 0.6016 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 1.7634 -2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 2.9723 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6772 0.6297 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7733 -0.8683 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 -3.4443 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 1.7856 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 -0.6406 -2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -2.2871 -2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0331 3.3847 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 2.7866 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -3.6081 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 -0.2243 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 36 1 0 0 0 0 3 19 1 0 0 0 0 3 37 1 0 0 0 0 4 8 1 0 0 0 0 4 13 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 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 443403 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 11 0.14 12 -0.14 13 0.27 14 0.42 15 -0.29 16 0.08 17 -0.29 18 -0.15 19 0.08 2 -0.68 20 -0.15 3 -0.53 31 0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.45 4 -0.9 5 0.14 6 0.14 7 0.28 8 0.27 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 5 1 5 7 9 16 rings 6 4 5 6 8 10 13 rings 6 5 6 7 14 15 17 rings 6 5 6 8 9 11 12 rings 6 9 12 16 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0006C40B00000001 > <PUBCHEM_MMFF94_ENERGY> 148.8086 > <PUBCHEM_FEATURE_SELFOVERLAP> 57.287 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 16558456539535830676 10948715 1 18131347484050221504 11578080 2 17487344982831639248 12035758 1 18198630921739665754 12326174 3 17197396855493799542 12423570 1 11410865856580745970 13140716 1 18117285950123070265 13172582 1 18408046220888804001 141345 1 8426423641079978326 14178342 30 18120660119744620537 144361 1 17767428015858739154 14817 1 8838581067804130110 15852999 172 18131634465132872522 15881359 60 18338500989529741629 16945 1 18041289798049424104 20905425 154 17684368352048917362 22112679 90 18122063375363581378 22802520 49 17472714528666338853 2334 1 17829062248382113137 23388829 49 17402887220761279200 23419403 2 17194303890968010434 23559900 14 16318929787094528018 2748010 2 17973731268306460853 34934 24 17831869318747687917 427121 178 17989210321893307147 4340502 62 17561083588487855379 495365 180 17696453101936426105 5845 1 13625219946324587866 7364860 26 17691398612238257345 81228 2 17910642643871653282 84936 31 17127312906176030783 > <PUBCHEM_SHAPE_MULTIPOLES> 389 4.05 2.83 1.61 0.49 1.07 -0.05 -1.9 1.55 1.13 -1.2 -0.71 0.4 0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 883.958 > <PUBCHEM_SHAPE_VOLUME> 201.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020231: Normorphine
