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Showing structure for CHEM004555: Chlorotetrafluoroethane
20328 -OEChem-10091907453D 28 29 0 1 0 0 0 0 0999 V2000 0.2595 -2.1771 -1.9329 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 -3.3881 0.3503 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8413 -3.0512 0.3557 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0570 1.2638 -2.0315 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1167 1.8964 -0.5845 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 -0.8556 0.5769 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2039 -0.1711 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 0.1149 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 -2.2537 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 0.7096 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 -0.4121 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0209 0.2182 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 0.8132 1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 1.3495 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5254 0.2276 0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 1.0927 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 1.6873 1.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6236 1.1085 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 1.8273 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -1.1439 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 0.9120 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2579 -1.0857 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 -0.3020 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 0.7125 2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 2.0306 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 0.0319 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 2.2599 2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 2.5123 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 9 1 0 0 0 0 4 16 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 13 24 1 0 0 0 0 14 18 2 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 19 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20328 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 6 9 3 2 8 5 10 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.29 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 17 -0.15 18 0.18 19 -0.15 2 -0.29 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.29 4 -0.18 5 -0.18 6 0.29 7 -0.14 8 -0.14 9 0.87 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 7 10 11 14 15 18 rings 6 8 12 13 16 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00004F6800000001 > <PUBCHEM_MMFF94_ENERGY> 58.4682 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18266767785649987441 10498660 4 18410011056990091977 11582403 64 16555043716042300536 12173636 292 18119531196042982372 12532896 13 18270387429716055834 12633257 1 16443333274019468104 12730499 353 18412268303312276169 12788726 201 17760078914482644110 12824470 246 12319471960485624444 12895836 83 18117295837633794436 12895837 130 17319323160910241108 13134695 92 17910374118358477026 13294875 104 18059276726438555362 13681431 1 17766844926861942758 14022347 108 17326895578688793914 14341114 328 16443350913445020533 14955137 171 17985820446015068930 15163728 17 17897476971392272124 15309172 13 18410293644320660321 15490181 7 18200023079158346282 16945 1 18190739932560126699 17134986 127 18412821417215745336 1813 80 17198265469638110310 18186145 218 17917437552711629152 21304303 94 16415470541718104733 21524375 3 18342734134929507946 21756936 100 16807024353752711388 22149856 69 18043267760747272857 2255824 54 18123184607021177567 22907989 373 17909840060560216725 23419403 2 17252651859139776162 23557571 272 17838343235197345408 23559900 14 17896884249105173935 238 59 18130787824184017999 25 1 17988375809599988096 2748010 2 18261686882810868203 3060560 45 17774996860694170236 3729539 64 18122936164949340110 458136 41 18338531754559967275 495365 180 18265883667201642481 5845 1 12324227348238975054 633830 44 17632589253084345713 6442390 28 18339367465096511523 7364860 26 18195800778324096691 7808743 9 18190181385165111220 81228 2 17621592143736051226 84936 182 18199745843483129705 9999458 23 17458908119933203610 > <PUBCHEM_SHAPE_MULTIPOLES> 400.36 7.24 3.26 1.68 4.68 3.43 -0.31 -6.94 -1.5 -0.62 -0.15 -1.22 -0.35 0.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 806.739 > <PUBCHEM_SHAPE_VOLUME> 226.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004555: Chlorotetrafluoroethane
