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Showing structure for CHEM043722: dihydrocodeine
5284543 -OEChem-03112018263D 45 49 0 1 0 0 0 0 0999 V2000 1.5130 1.0870 1.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 2.5389 -0.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8142 -0.5467 0.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1303 -1.0876 0.4603 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.7730 0.5982 0.7058 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9312 0.9156 -0.2418 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2145 1.7244 1.0659 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5112 -0.4479 -0.7269 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3589 -0.1182 1.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -0.3020 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 1.8871 -1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 2.8385 -0.0006 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4469 -1.3270 -1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9099 3.1466 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -1.3512 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 -1.2536 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -0.0310 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 -2.2677 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -2.0222 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 -0.7881 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 -1.8016 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8600 -1.3917 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 1.4344 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 2.2044 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3212 -0.2332 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9954 0.5883 2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5709 -0.4308 2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4489 2.1725 -1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 1.4249 -2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 3.7472 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 -0.9655 -2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 -2.3723 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 3.8500 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6255 3.6305 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 -2.1905 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7667 -1.6560 2.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3129 -3.1247 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6368 -2.0524 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5215 -2.5697 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8773 -2.7867 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 1.7711 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0977 -2.4442 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9970 -1.2757 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 -2.4361 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 -1.0669 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 41 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 18 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 11 1 0 0 0 0 6 23 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5284543 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.36 10 -0.14 12 0.28 13 0.14 15 0.27 16 -0.14 17 0.08 18 0.27 19 -0.15 2 -0.68 20 0.08 21 -0.15 22 0.28 3 -0.36 4 -0.81 40 0.15 41 0.4 42 0.15 5 0.14 7 0.28 8 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 5 1 5 7 10 17 rings 6 10 16 17 19 20 21 rings 6 4 5 6 8 9 15 rings 6 5 6 7 11 12 14 rings 6 5 6 8 10 13 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0050A2BF00000001 > <PUBCHEM_MMFF94_ENERGY> 90.1535 > <PUBCHEM_FEATURE_SELFOVERLAP> 52.778 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17899121729144407986 10948715 1 17543626431235001813 12035758 1 18339088064836925089 12403814 3 18342172254723415890 12423570 1 10900643743663188225 12592029 89 17759813928064730697 13024252 1 17313675823626876825 13027679 85 17846205640287432232 13140716 1 18341611499266544824 13172582 1 18060137665043407054 14142880 1 17916307130124966497 14181834 199 18125450953719906223 14223421 5 18126286338029249302 144361 1 18200011976593656265 14614273 12 18055914290720515254 14817 1 13304840413065315689 14840074 17 17975963586776804416 16945 1 18118395151286489533 17357779 13 18271789208151578517 1813 80 18341628034916897814 19591789 44 17040644353330726982 19868273 325 18337675217489530109 21029758 27 18412546543688164798 21304303 282 17248604440789146652 22182313 1 18196625549626651048 23419403 2 17986931072875250009 23493267 7 18119240663059528066 23557571 272 18267589005304102038 23559900 14 17313946458153819370 2748010 2 18199162097181912160 3060560 45 17688877848893524693 576247 118 18117868609849841003 6442390 28 17545895832394651105 81228 2 18048338668321339577 > <PUBCHEM_SHAPE_MULTIPOLES> 430.16 5.29 3.12 1.51 4.31 2.12 0.21 -4.18 0.58 -0.83 -0.91 -0.54 -0.09 0.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 964.053 > <PUBCHEM_SHAPE_VOLUME> 224.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043722: dihydrocodeine
Structure
