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Showing structure for CHEM021219: Norketamine
123767 -OEChem-10191916553D 29 30 0 1 0 0 0 0 0999 V2000 0.2316 -2.3211 0.2924 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 -0.2919 -2.1235 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 2.0969 -0.0734 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 0.6583 0.1162 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2295 0.1930 1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7571 0.1911 1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 -0.6678 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -0.1563 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3414 -0.0046 -1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8819 0.3188 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 -0.9981 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7969 1.3674 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7033 -1.2665 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1657 1.0990 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6189 -0.2180 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8817 0.8704 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9044 -0.7849 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 1.2144 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1064 -0.2001 2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3989 -0.6760 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9714 -1.7042 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 0.8190 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1730 -0.8553 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4597 2.4357 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4982 2.6409 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 2.4129 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 -2.2872 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8796 1.9147 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6847 -0.4268 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 123767 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 3 10 11 13 4 1 9 5 8 12 2 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.18 10 -0.14 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 -0.15 2 -0.57 24 0.36 25 0.36 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.99 4 0.47 8 0.06 9 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 cation 1 3 donor 6 10 11 12 13 14 15 rings 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0001E37700000007 > <PUBCHEM_MMFF94_ENERGY> 40.0152 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 18273492386086246418 11471102 22 18333737900973901466 12236239 1 17846500339552563841 12423570 1 17630898105131312622 12491281 212 17060072474463821410 12808571 1 17704080594080278558 12932764 1 17989480810486287664 13024252 1 17894910707195152925 13538477 17 17417805184062548895 13581323 91 16271924913180864638 14993402 34 17561361807557784165 15219456 202 17894346674567016729 15309172 13 18408608071441360922 15775835 57 17989492913371695072 16945 1 18409450280247346354 17844478 74 17822012012173006148 18175812 5 17530968007282921511 18186145 218 18341897402559804452 19422 9 17918277558035913478 200 152 18410846655471630723 20201158 50 17967249788815151307 21061003 4 18260835907649382305 21501502 16 18044090151017465888 22445834 79 18131352977244834347 23236772 104 17917710218731319899 23557571 272 16443067188036607695 23559900 14 16009022861765734698 2748010 2 18192425282407049308 276578 36 15697176049074305579 296302 2 16877949359901752508 474 4 17771331256900869024 5084963 1 18131062710675589258 528886 8 18410847793627401890 57812782 119 17167574995008348850 63268167 104 18271801349871214448 77492 1 17918274259474480953 8272917 22 18269560438374715359 > <PUBCHEM_SHAPE_MULTIPOLES> 299.71 5.25 1.71 1.3 1.12 0.33 0.26 0.09 -0.47 0.64 -0.11 -1.09 0.01 -0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 626.955 > <PUBCHEM_SHAPE_VOLUME> 168.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM021219: Norketamine
