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Showing structure for CHEM026559: 6-Methylheptanoic acid
90716 -OEChem-09042103523D 26 25 0 0 0 0 0 0 0999 V2000 4.2328 0.8223 -0.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -1.2324 0.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8477 -0.5702 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 0.0763 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6327 0.3331 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -0.3460 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3765 1.3083 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3782 -0.8949 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 0.5790 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2266 -0.0755 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 -1.4505 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 -0.9480 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 0.4024 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 0.6673 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7011 1.2308 0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7116 -0.6800 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8075 -1.2481 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6965 2.1114 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3916 1.7150 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1870 1.0650 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2930 -1.7749 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3437 -0.4207 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3813 -1.2377 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9026 0.9004 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 1.4638 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1093 0.4273 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 26 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 5 6 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 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 90716 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 16 23 7 3 12 17 18 6 21 2 9 10 5 13 11 14 19 4 8 20 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 10 0.66 2 -0.57 26 0.5 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 3 1 2 10 anion 3 4 7 8 hydrophobe 5 3 4 5 6 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 0001625C00000001 > <PUBCHEM_MMFF94_ENERGY> 5.6157 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.429 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18272933829799790804 12932764 1 16558739105645250351 14123238 8 18409730689834660871 14144814 61 18410292493015983361 14325111 11 18410856551049867998 17834072 33 18262800790646430316 190213 19 17530966886401848319 20279233 1 15719391737163335473 20645477 70 18188204317329481274 20711985 327 17676494947088319021 20719005 15 18411138051806970926 20828058 21 17989209247935198700 21119208 17 9151178649015217815 22485316 2 18113894966147498391 23380061 127 18272650147689911925 23402539 116 18201994448394605855 42 15 18409167692673639411 > <PUBCHEM_SHAPE_MULTIPOLES> 194.06 9.07 1.13 0.67 1.45 0.07 0.01 -0.26 0.53 -0.36 0.14 -0.13 0.03 -0.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 351.93 > <PUBCHEM_SHAPE_VOLUME> 124.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026559: 6-Methylheptanoic acid
