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Showing structure for T3D3521: Metaldehyde
61021 -OEChem-10171907563D 28 28 0 0 0 0 0 0 0999 V2000 1.1845 1.1944 0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 -1.1884 0.3108 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 1.1884 0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 -1.1944 0.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 0.0035 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 1.6564 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -1.6564 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 -0.0034 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 0.0058 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 3.1724 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 -3.1724 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -0.0057 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 0.0027 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 1.4338 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 -1.4337 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6617 -0.0029 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 0.0066 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -0.8864 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 0.8988 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8843 3.6163 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9008 3.6118 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 3.4509 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 -3.6162 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 -3.6116 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 -3.4510 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7126 0.8863 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 -0.8988 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3398 -0.0065 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61021 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.56 2 -0.56 3 -0.56 4 -0.56 5 0.56 6 0.56 7 0.56 8 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000EE5D00000001 > <PUBCHEM_MMFF94_ENERGY> 28.0095 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.44 > <PUBCHEM_SHAPE_FINGERPRINT> 14251717 144 18411414042812175215 161256 15 17981338789079578079 16945 1 18410575084663078913 193761 8 17689998938125369389 19973954 147 17690277531358586870 20511035 2 17769936001987152396 20645476 183 17750533925583350646 21501502 16 17762338015735230333 23402539 116 18271794740169961630 23419403 2 15592645345256017981 23552423 10 17831588573788628775 241688 4 17977954479499177905 2748010 2 18410856563934756973 66348 1 18410573989446418505 > <PUBCHEM_SHAPE_MULTIPOLES> 223.48 3.41 3.32 0.65 0 0 -0.03 0 0.29 0 -0.28 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 428.576 > <PUBCHEM_SHAPE_VOLUME> 134.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3521: Metaldehyde
