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Showing structure for CHEM008246: Fensulfothion-oxon -sulfone
80214 -OEChem-10091916383D 36 36 0 0 0 0 0 0 0999 V2000 -4.5236 0.1571 -0.0620 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 -0.0554 0.7764 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 -1.0452 0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 1.1893 -0.2617 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7597 -0.8423 0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2445 -1.1075 -0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8416 1.1490 0.9561 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 0.3172 2.2209 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8156 -0.1990 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 -0.7660 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 0.7352 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3364 -1.4174 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 0.4510 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 -1.7018 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7446 0.9459 -1.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 2.1792 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 -1.2588 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 3.2322 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 -1.9626 -0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2818 1.6931 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0064 -2.1568 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 1.2094 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 -2.6513 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4398 0.2547 -2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8027 1.1927 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1447 1.8575 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 2.6326 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3884 1.7204 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2939 -1.9417 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 -0.3912 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 4.0168 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3025 2.7836 -2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2298 3.6880 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6801 -2.3015 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1947 -1.2934 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3880 -2.8277 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 2 0 0 0 0 3 10 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 80214 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 59 8 43 29 18 9 20 44 16 48 12 56 52 42 47 57 24 15 38 58 41 25 50 27 55 13 28 4 40 31 46 22 37 11 51 26 39 14 23 54 60 3 10 2 7 35 30 6 21 62 5 17 45 49 19 53 61 36 34 32 33 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 1.2 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.11 16 0.28 17 0.28 2 1.51 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.35 4 -0.55 5 -0.55 6 -0.65 7 -0.65 8 -0.7 9 -0.01 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 9 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0001395600000001 > <PUBCHEM_MMFF94_ENERGY> 25.2667 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.315 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17168147814638432569 10763959 59 18261389984337520733 12616971 3 18059861658029237873 12617007 42 18410582756360847740 12670546 56 17095790084576396481 13583140 156 17458336408678800889 13760787 5 18272089409628810809 14115302 16 18060421317847975394 14252887 29 11530765847126959074 14863182 85 16343432717757531646 15239154 128 18187359952565496557 15342168 16 17605840445693580420 17834072 8 18340200804578753183 17844677 252 18334862718733608033 18186145 218 18114174254843469595 200 152 16415191256958631011 20369508 70 16917345948642387618 20612939 158 18410015446150821332 20645477 70 18413110571683632614 21267235 1 18343309158627010915 21503847 285 18186519908264519016 21709351 56 18410569553156762759 22224240 67 9222931644695577054 22485316 2 8862943879418008379 2255824 54 18334855039601498162 23402539 116 17131826522036192435 23559900 14 18343861121832400146 3004659 81 18272090483312774954 3286 77 17203322295538940192 474 4 17751078218125179548 4990 188 15626221329866100569 5104073 3 18410856598574252939 5281201 14 18408885139665522964 633830 44 18260822730789925499 7364860 26 18342740767208189672 90127 26 17894912936446911297 9971528 1 18272365352824742378 9981440 41 17762055850097532360 9999458 23 18260551117142600582 > <PUBCHEM_SHAPE_MULTIPOLES> 363.49 11.63 2.41 1.26 3.67 1.58 -0.18 -0.54 2.88 -3.43 1.01 -0.21 0.32 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 703.121 > <PUBCHEM_SHAPE_VOLUME> 220.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008246: Fensulfothion-oxon -sulfone
