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Showing structure for CHEM004200: 4,4'-Thiodianiline
8765 -OEChem-10091907323D 27 28 0 0 0 0 0 0 0999 V2000 -0.0002 2.1146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6326 -1.6687 -0.1317 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6321 -1.6686 0.1317 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 0.9840 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 0.9813 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 0.0748 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 0.0748 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3298 1.0113 0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 1.0113 -0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5382 -0.7798 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 -0.7798 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 -0.8070 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5858 -0.8070 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 0.1294 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4095 0.1294 -0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7805 0.0398 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 0.0405 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.7130 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2455 1.7134 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6763 -1.5095 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 -1.5094 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1457 0.1608 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1452 0.1607 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7231 -2.3320 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3200 -1.6531 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7226 -2.3319 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3195 -1.6533 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 10 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 11 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 14 2 0 0 0 0 8 18 1 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 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 M END > <PUBCHEM_COMPOUND_CID> 8765 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.2 10 0.1 11 0.1 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 -0.9 20 0.15 21 0.15 22 0.15 23 0.15 24 0.4 25 0.4 26 0.4 27 0.4 3 -0.9 4 0.1 5 0.1 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 cation 1 2 donor 1 3 cation 1 3 donor 6 4 6 8 10 12 14 rings 6 5 7 9 11 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 0000223D00000001 > <PUBCHEM_MMFF94_ENERGY> 59.3307 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 228 9583253737688265592 10618630 7 18411417293569583676 11046707 91 18341612585877069352 11578080 2 18338497699417104748 11806522 49 18260547810481778808 12251169 10 15697995258029955025 12346177 29 17774995766015703205 12633257 1 15769768091436020034 12892183 10 15769784515411844586 13296908 3 18410566292870792477 13581323 91 17275108344538256149 13705890 14 17385725785998562628 14123260 362 8358252670116674279 14576447 43 18114181913434959114 15239191 94 18411140233639814251 15375462 189 18409173203153740152 15653759 3 16415482648798225585 17804303 29 17632583755436301697 18186145 218 16081375145798962272 18915474 69 18334017215524267022 19049666 15 15553065211573733476 19422 9 18410582785539719973 200 152 17894630344261537665 20112054 13 11815896764514052880 20281475 54 18410858758668560224 20291156 8 18410854360621867237 20361792 2 18409721880946829957 20645477 70 18113893900895317551 20671657 53 18408886273785023117 20871999 31 14129065854691130777 21665062 11 12607406598353933914 21713013 43 17240482537352161867 21731516 1 18410569591405539365 22485316 2 18410575084663449185 2255824 54 18265901448029138188 22646028 28 18410572889934940071 23402539 116 18115306670901229666 23503958 8 18131072597574552707 2838139 119 11820153000597740782 2871803 45 17530681017531299075 328317 168 8070028857012652923 4028521 119 12251902590086865775 465052 167 18268156521140639847 474 4 18049163568721352284 5262128 65 15430327905549369926 83771 10 18410856559745550964 94968 8 18260828253885428282 > <PUBCHEM_SHAPE_MULTIPOLES> 302.58 8.32 1.7 1.2 0 0.24 0 -5.12 0 0 0 0 0 -0.82 > <PUBCHEM_SHAPE_SELFOVERLAP> 634.166 > <PUBCHEM_SHAPE_VOLUME> 172 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004200: 4,4'-Thiodianiline
