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Showing structure for FDB010918 (2-Methoxy-3-(1-methylpropyl)pyrazine)
520098 -OEChem-09042105003D 26 26 0 1 0 0 0 0 0999 V2000 0.8972 1.7877 -0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -1.6422 -0.0734 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0848 -0.1490 0.1926 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 0.3542 -0.5444 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6231 0.1479 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2312 -0.3160 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0832 -0.1274 -1.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2357 0.7654 1.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 0.4301 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9078 -2.2213 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0666 -1.4879 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 2.4586 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 1.4374 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8243 -0.9207 0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 0.6036 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 -1.1979 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 0.4114 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3436 0.0427 -2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0561 0.6534 2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3532 0.2793 2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0242 1.8340 1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8941 -3.2971 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 -1.9540 0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9718 3.5275 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 2.1194 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 2.3246 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 3 9 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 520098 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 10 15 12 11 14 13 9 6 3 8 4 5 2 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.36 10 0.16 11 0.16 12 0.28 2 -0.62 22 0.15 23 0.15 3 -0.62 4 0.14 6 0.17 9 0.39 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 7 hydrophobe 1 8 hydrophobe 6 2 3 6 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 0007EFA200000001 > <PUBCHEM_MMFF94_ENERGY> 31.3132 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 13220144005543248095 13898156 1 17632571643707460021 14817 1 9770716604848076185 16945 1 18336819814739164054 17357990 137 17416148117034388537 17834069 17 18193582135842364723 19837323 101 17342964820410193381 20379382 53 18189921767102227337 20510252 161 17187284011683106592 21061003 4 18116725010161303426 228727 97 17773308157205575125 2748010 2 18118681256401345870 29004967 10 18117281354397059610 430814 3 17915767390433346729 5084963 1 18200294598379356519 528862 383 18335708268512765569 63268167 104 18340475686485044196 68419 9 17632292384923441485 81228 2 17254543903907522816 > <PUBCHEM_SHAPE_MULTIPOLES> 231.12 3.54 2.25 1.31 0.89 0.41 0.03 0.65 -0.49 -2.08 -0.09 1.42 0.15 -0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 464.365 > <PUBCHEM_SHAPE_VOLUME> 137.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010918 (2-Methoxy-3-(1-methylpropyl)pyrazine)