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Showing structure for FDB022977 (Phenylpropiolic acid)
69475 -OEChem-09032120283D 17 17 0 0 0 0 0 0 0999 V2000 3.8090 1.1813 -0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 -1.0951 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 -0.0095 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5137 1.2037 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5345 -1.2106 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9085 1.2159 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 -1.1984 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6163 0.0149 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 -0.0219 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 -0.0325 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2448 -0.0479 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9762 2.1483 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 -2.1645 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4435 2.1605 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4808 -2.1334 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7023 0.0243 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 1.1361 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 11 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 3 0 0 0 0 10 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 69475 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.65 10 -0.1 11 0.83 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.5 2 -0.57 3 0.07 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.07 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 3 1 2 11 anion 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 00010F6300000001 > <PUBCHEM_MMFF94_ENERGY> 16.0077 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.352 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18413385427989314912 11062470 55 18410575101842948119 12932764 1 17385996244088668868 13024252 1 15646773384317424409 14144814 61 18335420157953870826 14325111 11 18410575080600207202 15669948 3 18342731965960571590 18186145 218 17821726126628892238 190213 19 17676488354054958686 20279233 1 17131833157697432958 20645464 45 18060425690214223559 20645477 70 18272371932435669478 20871998 184 18201162164947188159 23402539 116 18201430373175642157 23559900 14 18342734092623043072 3248919 1 17418101987893557376 6333449 129 18342737408137380909 77779 3 18410577288419106206 > <PUBCHEM_SHAPE_MULTIPOLES> 214.64 7.33 1.34 0.6 5.62 0.03 0 0.02 0 -0.47 0 -0.06 0 -0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 446.57 > <PUBCHEM_SHAPE_VOLUME> 121.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022977 (Phenylpropiolic acid)