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Showing structure for CHEM024326: 2,2,3,4-Tetramethylpentane
14462 -OEChem-09042102473D 29 28 0 1 0 0 0 0 0999 V2000 -1.2166 0.0956 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1906 -0.5963 0.2964 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4062 0.3907 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 1.1278 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 -0.9477 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3479 0.8174 -1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 -1.7445 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 1.2349 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7001 -0.3779 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -1.0772 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 1.0748 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 1.9751 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4802 1.5417 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 0.6681 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2578 -1.5571 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3644 -1.6182 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3374 -0.4636 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 1.8114 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 0.9891 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 0.2327 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 -1.3898 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 -2.3166 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3635 -2.4706 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 1.5975 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 2.1376 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 0.6800 -1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 0.3218 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0639 -0.9450 -0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5605 -1.0655 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14462 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 2 1 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 7 hydrophobe 3 3 8 9 hydrophobe 4 1 4 5 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000387E00000003 > <PUBCHEM_MMFF94_ENERGY> 30.9102 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.231 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 8860735991038779537 12932741 1 15140963993017831152 137420 1 12994823729442149805 15775835 57 18188217622895266012 16945 1 18040987483843835987 18185500 45 17685495742398991710 21040471 1 18202290212057713834 21922407 69 18268452224694830937 23235685 24 18343018869812516840 23235687 12 18260555497792633257 23552423 10 18340500966689286007 24536 1 18270117907474924971 29004967 10 13326576297483454026 369184 2 17274812571530871802 5084963 1 18261387871070841586 > <PUBCHEM_SHAPE_MULTIPOLES> 185.22 3.19 1.51 1.18 0.72 0.28 0.09 0.03 -0.52 -0.04 0.26 -0.16 -0.32 -0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 335.518 > <PUBCHEM_SHAPE_VOLUME> 123.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024326: 2,2,3,4-Tetramethylpentane
