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Showing structure for CHEM008217: Fipronil-sulfide
9953940 -OEChem-10091916383D 29 30 0 0 0 0 0 0 0999 V2000 -0.4910 1.5391 -1.9586 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2408 -2.0998 2.0561 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0836 1.2997 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5763 1.2999 -1.1030 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9190 -0.7426 -0.4587 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7248 0.8421 1.0177 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7420 2.3860 0.0958 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8217 1.8373 0.4784 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7105 0.8595 -1.1218 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -0.4721 0.1095 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9586 -1.4283 -0.6523 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 1.1969 1.7198 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 -2.9784 -1.5147 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9799 -0.2630 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 0.2026 0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 -0.3491 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 0.6464 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 -0.9615 0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7344 0.1584 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8803 0.8570 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2112 -0.7508 0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -1.3478 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2069 0.3839 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 1.3439 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1518 -2.2430 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 1.5664 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8836 -1.2917 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5725 1.6971 2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0609 1.4978 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 16 1 0 0 0 0 3 24 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 24 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 22 2 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 25 3 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9953940 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 1 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.18 10 0.59 11 -0.71 12 -0.88 13 -0.56 14 -0.02 15 -0.07 16 0.05 17 0.18 18 0.18 19 -0.14 2 -0.18 20 -0.15 21 -0.15 22 0.31 23 1.16 24 1.25 25 0.54 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.28 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 11 acceptor 1 12 cation 1 12 donor 1 13 acceptor 5 10 11 15 16 22 rings 6 14 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 0097E29400000002 > <PUBCHEM_MMFF94_ENERGY> 57.1118 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18041293130986243909 12236239 1 16056873620005834147 12403259 118 17972592458202732344 12403259 415 18114745919855006541 12730499 353 18272654575426998530 13140716 1 17531822363142747737 13544592 145 18262245421384632923 13583140 156 17489020582654283227 13911987 19 18057896938309759776 14341114 176 17458617913862811272 14341114 328 16878222060756539380 14787075 74 18336256929669272505 15375358 24 18260548939351367603 15961568 22 17967255321234734876 17844677 252 18269840817971313325 17980427 23 17532373260869479654 20600515 1 17603871134552906805 20645477 70 18130227060448662798 23402539 116 17895464929601130979 23557571 272 17968673716782309554 23559900 14 17968673639642138742 312423 11 17417259718937067322 34797466 226 17988087793567641813 5104073 3 17314223372360844865 5281201 14 18340769217746243396 59755656 215 18335144181279110630 633830 44 18336819776495824167 70251023 43 17772481088249426870 8272917 22 17989210313108317054 > <PUBCHEM_SHAPE_MULTIPOLES> 458.51 11.99 2.25 1.6 5.65 0.49 -0.06 -3.97 -0.19 -2.15 -0.46 -0.8 0.39 2.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 962.598 > <PUBCHEM_SHAPE_VOLUME> 265.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008217: Fipronil-sulfide
