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Showing structure for T3D3753: Butenolide
27790 -OEChem-10171914233D 17 17 0 1 0 0 0 0 0999 V2000 -1.1586 0.7375 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 0.8094 -0.0478 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7428 -0.8299 0.7361 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 0.4628 -0.1441 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 -0.1856 0.5153 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6425 -1.2524 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9147 -1.0083 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 0.2648 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3447 0.0858 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 0.9159 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2293 -0.5623 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1009 -2.1291 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 1.2192 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 -1.6079 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3113 0.7852 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2362 0.5943 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0277 1.9756 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 27790 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.43 10 0.06 12 0.15 13 0.37 14 0.15 2 -0.57 3 -0.57 4 -0.73 5 0.72 6 -0.29 7 -0.14 8 0.71 9 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 3 acceptor 1 4 donor 5 1 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00006C8E00000001 > <PUBCHEM_MMFF94_ENERGY> 7.7491 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 13614518558781297491 12716758 59 17704354363875195111 12897270 3 17632581569266137204 12932741 1 16630244809360201898 12932764 1 18271526497881695896 14325111 11 18408604764237161659 14390081 3 18337673130446842404 15310529 11 18040997362236870811 15775835 57 18334298677605468028 20201158 50 16630812101467485414 20279233 1 16343702144986836326 20653085 51 18334584520447841509 20711985 344 15983721952132516442 23552423 10 18122901190244125165 3248919 1 17822564010218396010 369184 2 17530681021900073851 > <PUBCHEM_SHAPE_MULTIPOLES> 183.21 5.15 1.14 0.82 1.78 0.17 0.02 -1.24 0.67 -0.23 0.08 0.24 0.03 -0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 373.617 > <PUBCHEM_SHAPE_VOLUME> 107.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3753: Butenolide