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Showing structure for T3D3979: Propylparaben
7175 -OEChem-09042104433D 25 25 0 0 0 0 0 0 0999 V2000 -1.7020 -0.1684 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1051 2.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5323 -0.9160 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9401 -1.0423 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 0.2137 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 0.3953 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4222 -0.7138 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 0.8543 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 1.3210 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 -0.9712 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 0.8803 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1975 -1.4118 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 -0.4861 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6876 -1.6612 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7009 -1.6495 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2904 0.8118 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2899 0.8140 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6884 -0.1405 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0147 -1.6340 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7024 -0.1274 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 2.3902 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -1.7240 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7649 1.6115 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 -2.4775 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1219 -0.1425 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7175 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 24 23 10 22 21 12 15 9 17 4 16 14 19 7 13 3 2 6 11 18 8 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.43 10 -0.15 11 -0.15 12 -0.15 13 0.08 2 -0.57 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 3 -0.53 5 0.28 6 0.09 8 0.63 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 3 donor 1 7 hydrophobe 6 6 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00001C0700000001 > <PUBCHEM_MMFF94_ENERGY> 27.0604 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11471102 20 18409165545163539765 11806522 49 18408604747278864550 12032990 46 18410576179900870933 13690532 89 18408040697771773362 14115302 16 17749400294471689287 14251717 144 18411138060639758443 14252887 29 17917721187956662926 15477762 27 18409731746802875526 15757776 16 18186798058878539930 18186145 218 17313379050367093285 200 152 18343017787818290313 20201158 50 18333171673918521075 20645477 70 18410854365439470463 20871998 22 18201166442312303487 21267235 1 18411145731456734311 21501925 9 18411414012072053888 221490 88 18118129297195654851 22485316 2 18412260670965473871 23402539 116 18260543394506149973 23402655 69 18410008836581001909 23557571 272 17313097523882300901 25610 137 18410575101954068741 2871803 45 18261107457046251723 4047638 21 9511464428724096236 42 15 18413673517605655227 5104073 3 18412824659705025689 581208 293 18410008879166716800 76465 3 17969212353068449258 83771 10 18410855469203471053 8809292 202 18187369869270651163 > <PUBCHEM_SHAPE_MULTIPOLES> 249.93 8.88 1.57 0.59 8.5 0.34 0 -3.57 0.02 -0.42 0 0.01 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 510.88 > <PUBCHEM_SHAPE_VOLUME> 145.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3979: Propylparaben