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Showing structure for CHEM003619: Ethyl iodoacetate
12183 -OEChem-10201909373D 14 13 0 0 0 0 0 0 0999 V2000 3.4248 -0.1033 0.0146 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 -0.4649 -0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 1.3498 -0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9312 0.4187 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 -0.4030 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4231 0.1418 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4788 -0.9391 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8953 1.0492 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9027 1.0526 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0855 0.2424 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2443 -1.0526 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2369 -1.0559 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 -1.5496 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -1.5689 0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12183 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 56 33 50 26 57 43 38 23 44 42 55 46 31 7 2 21 6 16 3 24 37 45 40 20 47 22 17 41 32 34 19 12 18 39 25 11 51 10 8 49 54 5 4 27 48 13 9 29 14 30 35 15 36 28 52 53 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.19 2 -0.43 3 -0.57 4 0.28 6 0.66 7 0.25 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 hydrophobe 1 3 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 00002F9700000001 > <PUBCHEM_MMFF94_ENERGY> 5.1299 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 17167863058522959254 12932764 1 15769764715712797838 14325111 11 18410856547008140738 21293036 1 18408326600943999974 23552423 10 17972321707274140786 29004967 10 18409170986976820146 5460574 1 9223228546329417442 > <PUBCHEM_SHAPE_MULTIPOLES> 144.25 5.64 1.02 0.64 0.08 0.14 0 -0.67 -0.04 -0.19 0 -0.17 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 241.169 > <PUBCHEM_SHAPE_VOLUME> 100.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM003619: Ethyl iodoacetate