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Showing structure for CDB005600 (3,4,6-Trimethylisoquinoline)
143569694 -OEChem-12282221243D 26 27 0 0 0 0 0 0 0999 V2000 2.2500 1.2960 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 -0.2858 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 -0.8778 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 1.1212 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 -1.0515 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -0.0532 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 -0.4312 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 1.7347 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 1.8487 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 0.9587 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 -2.3627 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6783 -0.6392 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7488 -1.2580 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 -2.1384 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5284 2.8186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 2.9353 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 1.4521 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8996 -2.7965 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 -2.7099 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9056 -2.7952 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8515 -1.2407 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8476 -1.2410 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4335 0.1553 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9896 -1.5741 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6255 -2.1480 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6016 -0.6997 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 143569694 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.62 10 -0.15 11 0.14 12 0.14 13 0.14 14 0.15 15 0.15 16 0.15 17 0.15 3 -0.14 5 -0.15 6 0.17 7 -0.14 8 -0.15 9 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 6 1 2 3 4 6 9 rings 6 2 4 5 7 8 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 088EB31E00000001 > <PUBCHEM_MMFF94_ENERGY> 40.9969 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.25 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18266458900154875335 11132069 177 18410569544471875784 11206711 2 18335704918454073149 11471102 20 18338230570125761845 11769659 78 18410006641472879299 12032990 46 18412549790678152726 12251169 10 18270128915887814889 12382932 28 18269551633269635768 12423570 1 17775007933188314126 12524768 44 18053667966810914247 12897270 3 18410009931444201853 13140716 1 18194964277598303939 14251717 144 18268142235694174591 14325111 11 18410856581167711360 15536298 74 18271807964543031760 16945 1 18410573955134276261 17844478 74 18113907078287556561 17990270 104 18410293566773839482 193761 8 17762056536711465670 19973954 147 18339081484456182733 200 152 18130495406042087399 20201158 50 18408602552408339899 20645477 70 18340482361561016015 20871998 184 18202280264971465919 20871998 22 18270973340316968726 21267235 1 18410865355786014039 21501502 16 18337111159455612921 21501925 9 18337942472029899472 22721475 48 18409454678051062899 2334 1 17834396000652430215 23402539 116 18340194254447847007 23402655 69 18196073457988929621 23463225 33 18335700503628508618 23552423 10 18335425642590217005 23559900 14 18198058068108370942 2748010 2 17977388557265019559 3312278 4 18339925909222823481 5084963 1 18202003252296873130 528886 8 18339355275588623504 53812653 166 18342171116493844096 63268167 104 18265897956004019969 7364860 26 18270400636899155824 8809292 202 18187369882229412595 > <PUBCHEM_SHAPE_MULTIPOLES> 262.55 5.14 2.14 0.61 0.56 0.05 0 1.46 0 -0.13 0 0.01 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 570.045 > <PUBCHEM_SHAPE_VOLUME> 145.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005600 (3,4,6-Trimethylisoquinoline)
