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Showing structure for CHEM011530: 4,5-Dimethyl-1H-pyrazole
137735 -OEChem-10091910143D 15 15 0 0 0 0 0 0 0999 V2000 0.9433 1.0396 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 0.0041 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3694 0.6687 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 -0.7048 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4591 1.6591 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 -1.0588 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 -1.6079 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 2.5342 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 1.9979 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 1.2343 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3261 1.9769 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 -2.0459 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1991 -1.3845 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 -2.6550 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 -1.5005 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 2 6 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 137735 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 0.3 11 0.27 12 0.15 2 -0.71 3 -0.33 4 -0.18 5 0.18 6 0.14 7 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 donor 1 2 acceptor 5 1 2 3 4 6 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00021A0700000001 > <PUBCHEM_MMFF94_ENERGY> 2.8606 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 18185500 45 17908989055724615791 20096714 4 18122626050402282824 21040471 1 18194682562140074692 23552423 10 18260555502531037078 29004967 10 17903357352814105787 > <PUBCHEM_SHAPE_MULTIPOLES> 134.09 1.96 1.84 0.59 0.12 0.77 0 -0.56 0 0.57 0 0.03 0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 271.499 > <PUBCHEM_SHAPE_VOLUME> 81.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011530: 4,5-Dimethyl-1H-pyrazole