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Showing structure for FDB015492 (6-Methoxy-2(3H)-benzoxazolone)
10772 -OEChem-09042107453D 19 20 0 0 0 0 0 0 0999 V2000 -1.4970 -1.3068 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 -0.1238 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7512 -0.7891 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 0.8986 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 0.8761 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 -0.4518 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 -0.8278 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1372 1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 0.1935 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 -0.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 -1.5100 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 -1.8862 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 2.9464 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 1.7312 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2461 2.3283 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6282 -1.5794 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 -2.0090 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1835 -2.0092 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10772 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.23 10 -0.15 11 0.78 12 0.28 13 0.15 14 0.15 15 0.37 16 0.15 2 -0.36 3 -0.57 4 -0.55 5 0.12 6 0.08 7 -0.15 8 -0.15 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 4 donor 5 1 4 5 6 11 rings 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 00002A1400000001 > <PUBCHEM_MMFF94_ENERGY> 43.8916 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.487 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18408886239145268288 10219947 1 18272653462782354191 11471102 20 18410006680607639517 11543360 7 15647349562158603434 11769659 78 18341889701388212518 12032990 46 18410016524171794714 14128692 85 18409733971385035708 14325111 11 18410855460186359456 16945 1 18194402414276733413 193761 8 17690279730418700678 20201158 50 18409449189062064914 20645477 70 18337666529298594415 20871998 184 18130220437592683598 20871998 22 18199759063350171078 21501925 9 18411408536268287400 23402655 69 18195508313513013413 23463225 33 18410576158705713286 23552423 10 18190462855540152388 23559900 14 18196364820191091802 2748010 2 18410003351612670996 369184 2 14979951441590062492 5084963 1 18343021107490543065 7364860 26 18270119157706540688 > <PUBCHEM_SHAPE_MULTIPOLES> 224.37 5.07 1.73 0.58 0.11 0.47 0 -2.51 0 0.43 0 0.03 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 491.262 > <PUBCHEM_SHAPE_VOLUME> 123 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015492 (6-Methoxy-2(3H)-benzoxazolone)