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Showing structure for CHEM004331: Nitrocyclohexane
14285 -OEChem-10091907373D 20 20 0 0 0 0 0 0 0999 V2000 -2.6386 0.0121 -0.8619 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9647 -0.0206 1.2356 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 0.0050 0.0134 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3537 0.0055 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3122 1.2678 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3076 -1.2660 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8083 1.2653 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 -1.2649 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.0041 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 0.0124 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 1.3573 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 2.1593 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -2.1503 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 -1.3694 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 2.1444 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9571 1.3453 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 -1.3326 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 -2.1511 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -0.0041 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 -0.0106 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M CHG 2 1 -1 3 1 M END > <PUBCHEM_COMPOUND_CID> 14285 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 3 4 2 5 9 11 8 12 10 6 7 14 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.52 2 -0.52 3 0.8 4 0.24 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 anion 1 2 acceptor 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 000037CD00000001 > <PUBCHEM_MMFF94_ENERGY> 6.8915 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.376 > <PUBCHEM_SHAPE_FINGERPRINT> 12932741 1 17749393667315786063 16945 1 18410859858506982308 18185500 45 18273491282131776254 21040471 1 18194682794379493124 23235685 24 18411133684300107956 23552423 10 18263932033740586790 29004967 10 18261397728084102376 5084963 1 18202558479888546522 > <PUBCHEM_SHAPE_MULTIPOLES> 168.5 3.36 1.37 0.83 1.01 0 -0.1 0 0.02 -0.73 0.05 0.37 0 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 329.052 > <PUBCHEM_SHAPE_VOLUME> 100.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004331: Nitrocyclohexane