753 -OEChem-02282313203D 14 13 0 0 0 0 0 0 0999 V2000 0.0235 -1.3493 0.2499 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 -0.0044 -0.2369 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4131 -0.0097 -0.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.0124 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 0.6980 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 0.6778 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 -0.0966 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 0.7187 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 1.7246 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 1.7136 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 0.6670 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 -1.3033 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3408 -0.9155 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 0.4634 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 753 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 3 8 5 2 7 6 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 12 0.4 13 0.4 14 0.4 2 -0.68 3 -0.68 4 0.28 5 0.28 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 000002F100000001 > <PUBCHEM_MMFF94_ENERGY> 7.8462 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.463 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18261115187881759708 20096714 4 18411981373004497288 21040471 1 18409165532368289128 5460574 1 8358261440540177956 5943 1 11340980957501139630 > <PUBCHEM_SHAPE_MULTIPOLES> 105.87 2.79 1 0.62 0.04 0.22 0.01 -0.26 -0.27 -0.01 0.12 0 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 185.175 > <PUBCHEM_SHAPE_VOLUME> 70 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$