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Showing structure for T3D3450: 3,4-Dimethylhexane
11412 -OEChem-10171907543D 26 25 0 1 0 0 0 0 0999 V2000 -0.4680 -0.0536 0.6234 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4681 -0.0513 -0.6235 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9734 0.0386 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 0.0396 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2463 -1.2640 1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2459 -1.2582 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 1.2755 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3525 1.2734 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2378 0.8412 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 0.8457 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 0.0614 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3058 -0.8577 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -0.8587 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 0.0657 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 -1.1828 2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 -2.2034 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -1.3291 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 -1.3219 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 -1.1739 -2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -2.1995 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 1.2336 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 1.3502 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9854 2.1865 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 1.3476 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 1.2277 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9857 2.1863 0.0449 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 5 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 8 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 M END > <PUBCHEM_COMPOUND_CID> 11412 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 5 15 16 18 6 2 4 14 20 12 3 13 19 8 9 11 10 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 5 hydrophobe 1 6 hydrophobe 1 7 hydrophobe 1 8 hydrophobe 4 1 2 3 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 00002C9400000001 > <PUBCHEM_MMFF94_ENERGY> 8.2838 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.752 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 17703507718621115989 137420 1 13297942399092778075 14390081 3 18334852775795069245 20653085 51 18201723993655487116 20711978 78 17317853924810258546 21040471 1 17458642080978972035 23211744 41 18409171004204168465 23552333 60 16270533928019314767 23552423 10 15625120628157922053 29004967 10 17774175512781431955 5084963 1 18335432265292760733 5943 1 15478202686058519970 > <PUBCHEM_SHAPE_MULTIPOLES> 164.64 3.04 1.42 1.4 0 0.02 0 1.78 0 0 0 0 -0.67 0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 288.458 > <PUBCHEM_SHAPE_VOLUME> 111 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3450: 3,4-Dimethylhexane