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Showing structure for CHEM009491: 3,3,4,4,5,5-Hexafluoro-1-(3,3,4,4,5,5-hexafluorohexyldisulfanyl)hexane
3086586 -OEChem-10091917053D 40 39 0 0 0 0 0 0 0999 V2000 -0.3617 -0.9009 0.9690 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 -0.8998 -0.9532 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6378 1.8243 -0.6369 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 1.2750 1.3430 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 1.8251 0.6351 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 1.2713 -1.3456 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2331 1.3355 -0.5770 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1519 -0.1018 -1.7936 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2342 1.3375 0.5684 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1575 -0.0973 1.7918 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2159 -1.1677 -0.5139 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3254 -1.9821 0.1787 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2180 -1.1655 0.5083 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 -1.9825 -0.1764 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0766 0.7681 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0758 0.7674 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3800 0.2742 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3813 0.2755 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9305 -0.2318 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 -0.2335 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0960 -0.8656 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0956 -0.8656 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 0.3573 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 0.3535 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5115 -0.5834 1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5065 -0.5868 -1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 -0.6262 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2629 -1.0697 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7109 -0.6254 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 -1.0726 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8858 0.6912 1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 1.2315 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 0.6864 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3124 1.2296 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1225 -1.4102 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6459 -0.4950 2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1154 0.3265 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1168 -1.4142 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6388 -0.5004 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1098 0.3232 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 18 1 0 0 0 0 11 21 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 20 24 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3086586 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 11 9 26 16 12 17 6 1 13 20 34 14 27 33 32 28 37 31 4 24 15 10 7 36 8 3 35 29 30 19 18 23 5 21 25 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.23 10 -0.34 11 -0.34 12 -0.34 13 -0.34 14 -0.34 15 0.68 16 0.68 17 0.68 18 0.68 2 -0.23 21 0.68 22 0.68 23 0.23 24 0.23 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 3 1 19 23 hydrophobe 3 2 20 24 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 002F18FA00000002 > <PUBCHEM_MMFF94_ENERGY> 21.4185 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10066227 112 9079115544745778451 11315181 36 17489587875352144001 11646440 116 16630528440484283866 11719270 70 18202563960256936318 11991303 11 17895478141090163675 12166972 35 18408609179474831996 12516196 113 12757154584314133518 12596602 18 15647061489980465220 12616971 3 16630520756350512413 13533116 47 17967809393585408242 13668630 136 18060142016151161878 13914758 101 17095516280490456541 14251758 9 16588027922029137786 14251764 18 18187086170006737484 15142383 8 11241964897951007510 15183329 4 18040716956791471506 15461852 350 12396301487577474819 15537594 2 13686296855449339861 15716309 27 17346882256329018703 17093844 174 12535627159783935475 19377110 9 15769784519696652163 19489759 90 16226045596559167237 20157964 124 18131633405119689984 20567600 75 17531525391175167702 21150785 3 16950289528686709230 23035841 295 15985105215196328591 23402539 116 18113616798759751637 3004659 81 17967253105168369404 4325135 7 18202846556884216399 4340502 62 13830132776525652636 5283156 175 18202566172871305871 59755656 215 17894629236281730074 59755656 520 18113333137386938819 6328613 192 11891340845749619175 7226269 152 10953731197795198399 > <PUBCHEM_SHAPE_MULTIPOLES> 455.48 23.32 1.53 1.36 0 0.05 0 -3.36 0.04 0 0 0 0 0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 899.15 > <PUBCHEM_SHAPE_VOLUME> 276.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009491: 3,3,4,4,5,5-Hexafluoro-1-(3,3,4,4,5,5-hexafluorohexyldisulfanyl)hexane
