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Showing structure for T3D1799: Ethyl bromoacetate
7748 -OEChem-10171908093D 14 13 0 0 0 0 0 0 0999 V2000 3.2615 -0.1166 -0.0333 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 -0.4639 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 1.3514 0.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 0.4188 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1744 -0.4039 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 0.1438 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5019 -0.9297 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8792 1.0530 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 1.0492 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0576 0.2409 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 -1.0570 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2190 -1.0532 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 -1.5638 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 -1.5116 0.9473 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> 7748 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 58 37 57 44 46 56 51 43 30 45 35 3 38 24 8 21 2 50 34 33 23 18 6 25 17 20 19 40 48 22 49 4 41 47 7 16 53 42 26 5 9 52 36 11 31 12 29 27 55 10 28 14 13 32 15 54 39 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.23 2 -0.43 3 -0.57 4 0.28 6 0.66 7 0.29 > <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> 00001E4400000001 > <PUBCHEM_MMFF94_ENERGY> 4.475 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18410292501595381394 12932764 1 15554154883468019830 14325111 11 18410575076094269318 16714656 1 18342457015344800798 21293036 1 18408327700445078278 23552423 10 17972322806775212554 29004967 10 18409170986976820146 5460574 1 9295286144630664162 > <PUBCHEM_SHAPE_MULTIPOLES> 138.26 5.15 1.01 0.61 0.37 0.15 0 -0.71 0.08 -0.17 -0.01 -0.07 -0.01 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 236.504 > <PUBCHEM_SHAPE_VOLUME> 94.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1799: Ethyl bromoacetate