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Showing structure for T3D1680: Ethyl cyanoacetate
7764 -OEChem-10171908083D 15 14 0 0 0 0 0 0 0999 V2000 -1.2205 -0.4546 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1967 1.3654 -0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4909 0.1338 0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3502 0.4243 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 -0.4026 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 0.1574 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 -0.9022 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 -0.3215 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 1.0559 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3255 1.0576 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5037 0.2392 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 -1.0531 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6488 -1.0548 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 -1.5144 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 -1.5360 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 3 8 3 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7764 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 4 9 2 3 8 5 7 16 12 15 11 14 17 6 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.43 2 -0.57 3 -0.56 4 0.28 6 0.66 7 0.26 8 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 1 3 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 00001E5400000001 > <PUBCHEM_MMFF94_ENERGY> 3.2975 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18131072631907709175 10857977 72 18411409618336321472 11062470 55 17458345234177113406 12932764 1 15769482136998070383 14325111 11 18410856529575076963 21293036 1 18408604777006045102 23552423 10 17972884661332612322 29004967 10 18408327665758318219 5460574 1 9223227451218239015 > <PUBCHEM_SHAPE_MULTIPOLES> 147.92 5.58 0.97 0.58 0.85 0.14 0 -0.53 -0.04 -0.02 0 0.03 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 272.633 > <PUBCHEM_SHAPE_VOLUME> 91.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1680: Ethyl cyanoacetate