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Showing structure for CHEM044038: Terbufos-sulfoxide
25355 -OEChem-10101915273D 37 36 0 1 0 0 0 0 0999 V2000 2.4447 0.1109 -1.1631 S 0 0 1 0 0 0 0 0 0 0 0 0 -0.5246 0.1931 -1.6051 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0290 -0.0695 -1.4732 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 -0.0287 -0.4972 P 0 0 0 0 0 0 0 0 0 0 0 0 2.6286 1.5538 -1.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3111 1.1119 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 -1.3384 0.4623 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 -0.1801 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0187 -1.5733 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0077 0.8896 1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 -0.1079 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 -0.0611 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4529 2.4834 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0791 -2.6385 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 3.3047 1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 -3.6500 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 -2.3319 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 -1.8883 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 -1.6154 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 0.7372 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 0.8638 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 1.9046 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1514 0.8774 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1532 -0.8527 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4827 -0.2931 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6485 0.6815 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -1.0677 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6437 2.7834 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4092 2.6479 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 -2.8500 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2456 -2.7010 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5074 4.3709 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2002 3.0037 2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 3.1438 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -4.6668 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9717 -3.4479 1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7178 -3.5882 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25355 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 30 8 21 26 29 15 13 4 10 31 3 11 20 18 5 17 27 7 25 32 28 6 23 19 2 22 16 12 9 24 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 0.11 12 0.42 13 0.28 14 0.28 2 -0.48 3 -0.68 4 1.47 5 -0.5 6 -0.55 7 -0.55 8 0.19 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 5 acceptor 4 8 9 10 11 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0000630B00000001 > <PUBCHEM_MMFF94_ENERGY> 15.8311 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18202274827548156582 11036077 51 18339082566782881291 12500047 106 18339358561549821816 12596599 1 18114183051390029566 12788726 201 18342470265598685205 13032168 30 17896601884922644338 13275264 69 18122084232125834043 13294875 104 17333949555496865197 13533116 47 18269824350803287735 14115302 16 18261102010980027077 14178342 30 18334851715117443562 14787075 74 17111865210256182900 187816 3 18340473531213295911 192875 21 18412536622261191221 20645477 70 16660360372752381030 21524375 3 17840878378134835189 23402539 116 18271515447432062029 23503958 8 18409728478438537890 23557571 272 18267016339908161050 23558518 356 18269845207549254831 23559900 14 18265041599823642140 23598288 3 18266745877343967143 539174 4 17617928141637620307 6992083 37 18040722441364508013 81228 2 18272379667740165541 90127 26 17775004596737190080 > <PUBCHEM_SHAPE_MULTIPOLES> 327.06 8.1 3.43 1.65 5.83 0.95 0.21 -0.67 0.07 -4.39 -2.41 -0.28 -0.52 -0.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 554.484 > <PUBCHEM_SHAPE_VOLUME> 223 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044038: Terbufos-sulfoxide
