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Showing structure for CHEM022051: 3-Methoxymorphinan
6603912 -OEChem-03252319463D 42 45 0 1 0 0 0 0 0999 V2000 3.8629 -0.7631 0.6443 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 2.1805 0.5358 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 -0.4302 0.7430 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2126 -0.1404 -0.2856 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1642 1.3488 -0.6548 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1831 -1.9286 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 0.4490 1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1586 -1.0755 -1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 -0.0143 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8361 1.7187 -1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1213 -2.8703 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 -2.5416 -1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 1.9369 1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3832 1.0113 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -0.5837 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 1.3972 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7261 -0.1864 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8056 0.7991 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1003 -0.3075 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1828 -0.3330 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 1.5715 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -2.1016 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 -2.2112 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5728 0.3311 2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2962 0.1111 2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 -0.9105 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0078 -0.8647 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6835 2.8049 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 1.4643 -2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 -3.9046 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 -2.8136 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 -3.1836 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 -2.7654 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8989 2.4666 2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 2.3903 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 1.9769 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 -1.3423 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7142 2.1758 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 1.1543 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2727 0.7511 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 -0.5243 -0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 -0.8716 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 13 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6603912 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.36 10 0.14 13 0.27 14 -0.14 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.28 2 -0.9 3 0.14 36 0.36 37 0.15 38 0.15 39 0.15 5 0.27 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 cation 1 2 donor 6 2 3 4 5 7 13 rings 6 3 4 5 9 10 14 rings 6 3 4 6 8 11 12 rings 6 9 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 0064C48800000001 > <PUBCHEM_MMFF94_ENERGY> 57.6213 > <PUBCHEM_FEATURE_SELFOVERLAP> 37.188 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17130425675450292141 10948715 1 17984141448751272577 11315181 36 18272362067470186178 11578080 2 18126557058297198217 12423570 1 16892816698877561643 12592029 89 18044376028842083017 12788726 201 18198920260690283613 13024252 1 15140682466675605721 141345 1 11269986913809736017 14142880 1 18337107852552737473 14289901 80 17846494868471091058 14617773 55 18264498445263646812 14817 1 16301517066373398889 15001771 113 18120373408922629351 15309172 13 18189903006621820464 15906896 17 18339941358737061019 16945 1 18272360988821484525 21339142 149 17917425402159172648 21452121 199 17689413297875969787 21524375 3 18264212400711024921 22112679 90 17623887864138142643 22802520 49 16883279973026165359 23402539 116 18343292670057118735 23419403 2 17555698313410307069 23557571 272 17988643042781721248 23559900 14 18200015365876916376 23728640 28 18335985289645332874 2748010 2 15596353817725146978 298252 57 17897706692334766989 427121 178 16623549771685047651 5706482 22 18339085878329013673 5845 1 16413811507425707211 69090 78 18261387802230246805 6992083 37 18261681393610347468 81228 2 17845670242876022115 90525 40 18334583416678319166 > <PUBCHEM_SHAPE_MULTIPOLES> 380.16 5.45 2.58 1.59 8.96 0.83 -0.26 1.04 0.12 -2.28 0.18 -0.83 -0.35 -1.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 827.803 > <PUBCHEM_SHAPE_VOLUME> 202.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022051: 3-Methoxymorphinan
