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Showing structure for CHEM017073: tert-Dodecanethiol
32793 -OEChem-10091912093D 39 38 0 0 0 0 0 0 0999 V2000 -1.1031 -2.2335 0.0137 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6282 0.6439 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 0.6233 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 -0.4733 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6359 -0.8211 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 2.0538 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 0.5111 1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7887 1.6883 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0073 1.0891 -1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 -0.3445 -1.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 -0.4358 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 -1.3511 1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0103 -0.9501 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -1.5199 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 2.8511 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 2.2961 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2329 2.1508 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 1.1432 2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 0.8519 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5084 -0.5038 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9104 1.4885 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 2.7012 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 1.7258 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 0.3139 -2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 1.9986 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 1.3311 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1893 0.6724 -2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7433 -0.9856 -2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 -0.6523 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7239 -1.2046 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 -0.5973 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5584 0.5197 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4805 -2.2317 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 -1.6994 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -0.6174 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9558 -0.7079 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 -0.2978 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3851 -1.9786 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3576 -2.2968 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 32793 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 4 6 3 5 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.41 39 0.18 4 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 3 2 6 7 hydrophobe 3 3 8 9 hydrophobe 3 4 10 11 hydrophobe 3 5 12 13 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 0000801900000002 > <PUBCHEM_MMFF94_ENERGY> 87.3144 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.384 > <PUBCHEM_SHAPE_FINGERPRINT> 10702982 57 17836352753593183669 12423570 1 11064307496724468189 12524768 44 18271237334860920695 13024252 1 14707790414803569015 13299463 15 17458068165942505982 14128692 85 18412267254707298486 144361 1 17676497163064602870 14817 1 9785728752503542933 15001771 113 18341907327939270074 15310529 11 16877941611738890255 15557651 10 13479137912255964039 15775835 57 18268449978305687200 15852999 172 17689672718380141007 15881359 60 16962085900835222634 16945 1 18339909455256002890 19837323 101 13551761656082351455 22344851 341 18119524586051806354 23235687 12 17460587271741092621 23419403 2 16830861636244536344 23552423 10 18187649170988219199 241688 4 18265348367867799922 2748010 2 18195244644420717295 369184 2 15697988596651639043 5084963 1 17916877802487542851 528886 8 18189611644714562985 54276843 12 18113629975249845611 > <PUBCHEM_SHAPE_MULTIPOLES> 271.38 3.63 2.08 1.59 0.15 0.06 0.06 1.02 0.4 0.1 -0.18 -0.02 -0.13 -0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 495.426 > <PUBCHEM_SHAPE_VOLUME> 177.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017073: tert-Dodecanethiol
