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Showing structure for CDB005588 (2-Methylpyrrolopyrazine)
53677348 -OEChem-12282221223D 17 18 0 0 0 0 0 0 0999 V2000 2.0486 0.8657 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 -1.1594 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 1.6631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4382 -0.6735 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 0.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 -1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7746 -0.1967 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6639 -0.3622 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 1.1578 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1956 -0.6501 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 -2.4034 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 1.7573 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 -0.4328 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 1.9014 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 -0.2822 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2598 -1.7432 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7132 -0.2813 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53677348 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 0.03 10 0.14 11 0.15 12 0.27 13 0.15 14 0.15 2 -0.57 3 -0.57 4 0.26 5 0.11 6 -0.15 7 0.17 8 -0.3 9 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 donor 1 2 acceptor 3 1 3 5 cation 5 1 4 5 6 8 rings 6 2 3 4 5 7 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 3 > <PUBCHEM_CONFORMER_ID> 03330D2400000001 > <PUBCHEM_MMFF94_ENERGY> 17.2367 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.505 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18411127052437878689 12032990 46 18410301314916135311 12897270 3 18409729551631436687 14325111 11 18410855443022275553 16945 1 18410575114754230246 18185500 45 18339641247353966422 20201158 50 18335137605014527171 21040471 1 17834113039796266272 23402655 69 18267565933304745477 23552423 10 18188778232033339086 241688 4 18264209114744350616 2748010 2 18339078164256500597 29004967 10 18335706065183869731 369184 2 18410570652267392019 5084963 1 18272088262329295426 > <PUBCHEM_SHAPE_MULTIPOLES> 190.85 3.82 1.49 0.59 0.93 0.24 0 -0.86 0 0.01 0 0.01 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 418.995 > <PUBCHEM_SHAPE_VOLUME> 103.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005588 (2-Methylpyrrolopyrazine)