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Showing structure for LMDB00336 (Octane)
356 -OEChem-09032120053D 26 25 0 0 0 0 0 0 0999 V2000 -0.6084 -0.4286 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 0.4677 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 0.3534 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 -0.3646 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1635 -0.5416 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1566 0.5275 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4429 0.2810 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 -0.2948 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5822 -1.0768 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 -1.0883 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 1.1178 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 1.1188 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 1.0354 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9737 0.9790 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 -1.0331 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 -0.9984 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1698 -1.2275 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1320 -1.1542 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1575 1.2109 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 1.1437 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5183 0.8815 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 0.9564 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3163 -0.3770 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 0.3628 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 -0.9684 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 -0.8974 0.8948 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 9 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 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> 356 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 44 45 6 43 18 8 13 39 16 14 7 33 22 19 11 4 36 28 34 32 2 25 17 3 42 5 15 29 41 37 20 35 21 40 10 26 30 24 12 27 9 31 38 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 7 hydrophobe 1 8 hydrophobe 3 1 3 5 hydrophobe 3 2 4 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000016400000001 > <PUBCHEM_MMFF94_ENERGY> -5.6046 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.324 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18410575093263569505 14325111 11 18410575093263601995 17834076 25 16877662357402332629 190213 19 15985108521782972158 20645477 70 18200031733454378383 20719005 15 18410573989446444419 22485316 2 18131066039180505990 23402539 116 17489862722498276925 42788 4 18410575088979197196 > <PUBCHEM_SHAPE_MULTIPOLES> 164.64 9.06 0.79 0.62 0.09 0 0 -0.05 0.17 0 0 0 0 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 281.746 > <PUBCHEM_SHAPE_VOLUME> 111.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB00336 (Octane)
