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Showing structure for CHEM004137: Carbonochloridic acid, 1-methylethyl ester
7917 -OEChem-10091907293D 14 13 0 0 0 0 0 0 0999 V2000 2.4376 0.8343 -0.6193 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 0.6660 0.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 -1.1260 0.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2144 -0.1201 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4243 0.8012 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 -1.0310 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 -0.0243 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2277 -0.7252 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3587 0.2330 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3806 1.4561 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 1.4545 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 -1.5672 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 -1.7832 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 -0.4544 -1.9167 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 7 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7917 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 4 5 3 7 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.21 2 -0.43 3 -0.57 4 0.28 7 0.93 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 3 acceptor 3 4 5 6 hydrophobe > <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> 00001EED00000001 > <PUBCHEM_MMFF94_ENERGY> 11.0192 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 13767940039028849829 12932741 1 16056592196552672840 14390081 3 18410577318136217880 16714656 1 18060429018450017461 18185500 45 18339349838133698330 20096714 4 18409451392395923688 21040471 1 17845931823474501075 23552423 10 18339640044779344182 24536 1 17749374975549438297 29004967 10 17167585968380901193 5460574 1 10087640386136164833 > <PUBCHEM_SHAPE_MULTIPOLES> 134.19 3.34 1.16 0.89 0.48 0.15 0.09 -0.98 0.41 -0.17 0.06 0.11 0.18 -0.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 235.696 > <PUBCHEM_SHAPE_VOLUME> 88.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004137: Carbonochloridic acid, 1-methylethyl ester