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Showing structure for CHEM045204: mesulfen
67272 -OEChem-10101916123D 28 30 0 0 0 0 0 0 0999 V2000 -0.0001 1.3249 -1.2015 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.9893 -0.6719 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3864 0.4490 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3865 0.4490 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3865 -0.9370 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3864 -0.9370 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 1.1971 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5313 1.1971 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6603 0.5785 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6603 0.5785 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 -1.5493 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5313 -1.5492 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 -0.7944 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6602 -0.7945 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8670 1.3883 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8668 1.3884 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 2.2720 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5463 2.2724 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5591 -2.6228 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 -2.6225 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 -1.2921 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5323 -1.2917 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5003 1.5025 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5843 2.3827 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4569 0.9150 1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0098 2.1973 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7756 0.7773 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7608 1.8238 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 67272 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.2 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.14 16 0.14 17 0.15 18 0.15 19 0.15 2 -0.2 20 0.15 21 0.15 22 0.15 3 0.1 4 0.1 5 0.1 6 0.1 7 -0.15 8 -0.15 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 1 2 3 4 5 6 rings 6 3 5 7 9 11 13 rings 6 4 6 8 10 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 000106C800000001 > <PUBCHEM_MMFF94_ENERGY> 44.386 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.246 > <PUBCHEM_SHAPE_FINGERPRINT> 10493431 412 18340203093838428736 10608611 8 18338232669932343837 1100329 8 14951811000429126761 11132069 177 18333452036566961941 12251169 10 18334576845267326725 12382932 28 18410857650640662573 12390115 104 18126012791757378408 12507560 40 18413395336336312031 12633257 1 18336256834789654266 12644460 14 17241350051963245668 12670546 177 10303814293404669608 12892183 10 18335423473658190915 13140716 1 18337108973312465291 13214271 11 18410853291549622103 13675066 3 17822016380619073673 13705890 14 11386364850842624942 14178342 30 18260833751676130579 14445660 50 18410855477450553228 14790565 3 18045792440543341828 15163728 17 15768670663553217929 15196674 1 18410855460128350250 15209294 21 18343018921420780552 15375358 24 18409165472528858445 15375462 189 17603861165986612250 15536298 74 18412829066599965886 15775835 57 18343302591146878434 16945 1 18186801378666603479 17804303 29 18337117773673782366 1813 80 16515689926824843398 19050596 39 18259986002383035728 19784866 170 18334297565361821676 19784866 240 12829481511540752096 19862831 5 10375877376379133374 200 152 18270387400099769119 20361792 2 15574715806842395535 20871999 31 10087646983443321371 21065199 12 18408043996169409451 21713013 43 10519988136623321411 21731228 192 18410577296666714667 22854114 59 18413671313717720217 23184049 59 18335703818979251439 23402539 116 18130780179142400061 23403322 49 7925641006953377104 23463225 33 18260832604676762855 23557571 272 17560526208833035247 23559900 14 18129952182625764182 2748010 2 18117836599178951014 296302 2 18060421309162965273 4028521 119 12103565256149082601 42 15 18114183016550178363 5104073 3 18408885135307252762 58807428 26 18260544498307977363 633830 44 17846219912431939661 69090 78 18411133619933627407 7364860 26 18199754630785977910 76465 3 12035739746849106825 84936 31 16915942842466249446 90316 7 17676766479126386829 9709674 26 18409454695384562483 > <PUBCHEM_SHAPE_MULTIPOLES> 336.97 8.83 1.99 0.93 0 0.43 0.1 -3.32 -3.59 0 0.1 0 -0.13 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 708.758 > <PUBCHEM_SHAPE_VOLUME> 189.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045204: mesulfen
