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Showing structure for T3D0055: Endosulfan sulfate
13940 -OEChem-09292114073D 26 28 0 1 0 0 0 0 0999 V2000 -1.8134 2.7582 -0.1991 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8126 -2.7585 -0.1978 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5478 0.0000 0.9437 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1114 -0.0007 -1.8970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0706 1.7101 2.4021 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 -1.7088 2.4028 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 0.0000 0.0101 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 1.2835 -0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 -1.2836 -0.1136 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 0.0000 -1.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 0.0004 1.3608 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 0.7886 -1.3071 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1652 -0.7891 -1.3068 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1801 1.1233 -0.1494 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1799 -1.1235 -0.1489 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2560 -0.0003 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 0.6695 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5853 -0.6689 1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1886 1.5033 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 -1.5036 -1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 1.0988 -2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6218 -1.0996 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 1.2327 -2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0225 2.5840 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0227 -2.5843 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 -1.2331 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 2 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13940 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 5 6 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.29 10 -0.65 11 -0.65 14 0.43 15 0.43 16 0.58 19 0.28 2 -0.29 20 0.28 3 -0.29 4 -0.29 5 -0.14 6 -0.14 7 1.67 8 -0.46 9 -0.46 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 10 acceptor 1 11 acceptor 7 12 13 14 15 16 17 18 rings 7 7 8 9 12 13 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 0000367400000001 > <PUBCHEM_MMFF94_ENERGY> 78.4794 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.383 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17749381546859970026 10948715 1 18047475525807933668 12423570 1 12645284563492918845 12491281 212 18188210883917407773 12592029 89 17168696424038839681 13024252 1 15140967265703724541 13132413 78 16989128656120035993 13140716 1 18266741470358737522 13581323 91 18041005054523330511 144361 1 18266714983548604885 14713566 1 18188757418706024007 14817 1 13780571580579605882 15881359 60 18341065024934017913 16945 1 18410570690927359583 20691752 17 17340641479864154199 22344851 341 18052540972014387161 2334 1 17978228592738400022 23419403 2 17770200975963320747 23559900 14 18272367603466921572 2748010 2 18049170968611484127 296302 2 17561078154900707712 5845 1 8892903612463843011 > <PUBCHEM_SHAPE_MULTIPOLES> 403.18 4.56 2.38 2.12 2.26 0 0.92 0 -0.79 -0.97 0.24 -0.13 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 809.511 > <PUBCHEM_SHAPE_VOLUME> 243.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0055: Endosulfan sulfate