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Showing structure for CHEM044168: (diphenylchloro-$l^{4}-sulfanyl)benzene
15038682 -OEChem-10101915343D 35 37 0 0 0 0 0 0 0999 V2000 -0.0011 0.0132 2.6617 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.0030 0.6124 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 0.8246 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0234 -1.6875 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 0.8661 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1983 0.4029 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 -2.5548 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4516 1.6955 -0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 1.9034 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 -2.1729 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6083 0.7260 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3758 1.0602 -1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9179 -3.9063 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 2.3842 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1065 2.5605 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -3.5243 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7676 1.4147 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8297 2.1388 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0628 -4.3910 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7689 2.2437 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 -0.4276 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7128 -2.1941 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 1.8134 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 2.2718 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7598 -1.5219 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 0.0689 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9374 0.7338 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 -4.5809 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 3.0279 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 3.4045 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 -3.9017 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6712 1.3008 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7454 2.6519 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 -5.4431 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6721 2.7784 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 9 15 2 0 0 0 0 9 24 1 0 0 0 0 10 16 2 0 0 0 0 10 25 1 0 0 0 0 11 17 2 0 0 0 0 11 26 1 0 0 0 0 12 18 2 0 0 0 0 12 27 1 0 0 0 0 13 19 2 0 0 0 0 13 28 1 0 0 0 0 14 20 2 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15038682 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.19 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.21 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.01 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.01 5 -0.01 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 3 6 9 12 15 18 rings 6 4 7 10 13 16 19 rings 6 5 8 11 14 17 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 00E578DA00000001 > <PUBCHEM_MMFF94_ENERGY> 44.5559 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11045515 52 17184762289916698455 11578080 2 11619824072963777029 11833330 49 17688863559241821144 12054548 360 17329427757929498501 121448 382 18201708609066815145 12553582 1 17257654950689330766 12788726 201 17829321733410923410 13004483 165 17618222149402779266 13149001 5 18052288139805913030 133893 2 18053092931188735061 13681431 1 17833269718482676152 13911987 19 17470207706464241766 13931106 250 18052535762050252072 14004458 79 17762065732152154716 14955137 171 16835190190580222121 15490181 8 18410293596806754139 15502722 9 18267868281146949445 15906896 17 18042972175462363242 16752209 62 18122331647800916566 1813 80 17474102099344979243 18785283 64 18119830026914094369 20602899 9 18200889460119167632 21285901 2 17839481203287141567 21330990 113 17980791490293068755 21524375 3 18113896091308039441 2255824 54 18124310498232291863 22907989 373 18049732015884051844 23419403 2 17394783476319026264 23557571 272 17767393952874411896 23559900 14 17905039262861930385 23566358 27 18196379117873151277 23598288 3 18044652238093833202 266924 78 17981637907998244961 298252 57 18334285504904056088 3091708 16 9265590534587592554 352729 6 18410854382123090746 4409770 3 18122618624388179462 474 4 18265609892727020009 532947 4 18124321510744905150 6443956 14 17834674899018035012 70251023 43 16755519513317686131 7164475 11 17903354054833058388 7364860 26 18054219930354088717 81228 2 17689165920818344984 90316 7 17691412231764338250 9981440 41 18411973654964357697 > <PUBCHEM_SHAPE_MULTIPOLES> 417.31 5.38 5.29 1.55 0.18 7.44 -0.72 -7.2 1.21 -0.17 1.23 0 -0.25 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 878.122 > <PUBCHEM_SHAPE_VOLUME> 234.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044168: (diphenylchloro-$l^{4}-sulfanyl)benzene
