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Showing structure for CDB000633 (Methacrylic anhydride)
12974 -OEChem-10091907363D 21 20 0 0 0 0 0 0 0999 V2000 -0.0339 0.1949 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.7504 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 -1.6937 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 0.4038 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 0.4674 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 -0.5322 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1493 -0.4792 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1291 1.8857 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6696 -0.1570 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -0.1377 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 1.7983 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0742 2.4396 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 2.1916 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5693 2.1919 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -0.7820 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -0.7817 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4665 0.5943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4616 0.4908 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7442 -1.2095 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 2.4640 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 2.2754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12974 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 5 10 14 13 7 8 11 15 9 2 3 12 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.3 10 -0.3 11 -0.3 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 3 -0.57 4 -0.12 5 -0.12 6 0.71 7 0.71 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 1 3 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 000032AE00000001 > <PUBCHEM_MMFF94_ENERGY> 20.5298 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.161 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410853265421394792 11062470 55 12103846756573817400 12162725 195 18410573989451972517 12897270 3 18411981398763660581 13380535 76 18410854364912027510 14144814 61 18409446951536811856 14325111 11 18410573946765861761 14390081 3 18412824694138583665 15775835 57 18340774861233335532 16945 1 18410575088958085191 17802600 8 18410848863064111625 19973954 147 18339362946606228133 20201158 50 18412263925943964291 20871998 184 18128262375040833031 21028194 46 18413108363780259560 23402539 116 18342727529612406141 23402655 69 18342730781003161829 2748010 2 18051131694059395133 > <PUBCHEM_SHAPE_MULTIPOLES> 208.77 5.65 1.76 0.59 0.28 0.27 0 0.76 0 -0.07 0 0 0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 408.133 > <PUBCHEM_SHAPE_VOLUME> 126 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000633 (Methacrylic anhydride)