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Showing structure for CHEM012766: 9H-Thioxanthen-9-one, 2-(1-methylethyl)-
79633 -OEChem-10091910273D 32 34 0 0 0 0 0 0 0999 V2000 -1.3053 2.1333 -0.1741 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -2.1888 -0.3253 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2591 -0.2742 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8822 0.2937 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4744 -0.0341 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -0.5555 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 1.3497 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6944 1.6695 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -1.0886 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4821 -1.1316 1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6502 -0.9962 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0629 -0.5652 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4031 2.1932 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4403 0.7800 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 -1.5655 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8032 1.1034 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 -1.2294 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7732 0.1064 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9813 0.5520 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9362 -1.6316 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5386 2.3511 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0038 -1.9865 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6698 -1.4085 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 -0.4865 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 -0.5608 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5277 -1.4514 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 -2.0317 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2861 3.2755 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7816 -2.6201 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1300 2.1417 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1444 -2.0103 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8216 0.3749 0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 8 13 2 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 79633 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.2 11 0.4 12 0.09 13 -0.15 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 20 0.15 21 0.15 28 0.15 29 0.15 3 0.14 30 0.15 31 0.15 32 0.15 4 -0.14 5 0.09 6 -0.15 7 0.1 8 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 3 3 9 10 hydrophobe 6 1 5 7 11 12 14 rings 6 12 14 15 16 17 18 rings 6 4 5 6 7 8 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0001371100000001 > <PUBCHEM_MMFF94_ENERGY> 52.1966 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.399 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18412820313635977567 10967382 1 18411138052091840029 11132069 177 18343862208163350105 11543360 7 15719399464046962006 12011746 2 18409446947584807613 12032990 46 18411422821034205636 12236239 1 17749674000490533566 12403259 226 18339073891260445709 12592029 89 18409169874538567019 13140716 1 18339076102714409619 13288520 33 18411422791048465012 13675066 3 17917708006875844802 13690532 89 18410292514475008528 13862211 1 18410568483588885103 14115302 16 17749400294582270742 14866123 147 16906110872447101062 15042514 8 18048027481314775928 15099037 51 18411983550515908823 15196674 1 18410856602958981005 15209289 33 18113900459442383883 15375462 189 17968369066151423122 15442244 35 18410572932969041560 15536298 74 18341612667492224880 15848702 151 17846509088416978271 16945 1 18338231561846748581 17349148 13 18131634486649699215 17492 89 18197217172639712231 17802600 8 18410852170489382549 17804303 29 18410858763000424901 17862501 102 18411978070411822211 1813 80 17385436644336677300 18186145 218 17968088763431648053 19141452 34 17988924487451256455 19591789 44 18410293652847492567 200 152 17989202664288339069 20028762 73 18130503149774190391 20645477 70 18411139181710476014 21033648 29 17131254775773523874 21267235 1 18410302427818898283 21279426 13 18123190104151639823 221490 88 18191032393941744369 22182313 1 18057608659492513694 2297311 6 18342469105846440404 23175994 123 17418379081813956401 23184049 59 18412261769896788005 23366157 5 17970063559625678516 23402539 116 18272080604798174255 23463225 33 18336828684015519773 23557571 272 18129954355789480228 23559900 14 18272654562927082140 2748010 2 18338514248405182949 296302 2 11887956561938840441 3004659 81 18188216412516361374 335352 9 18410856521528728101 350125 39 18410016524372670565 4214541 1 18410575072137204465 43471831 8 18263078816870559834 465052 167 18334019405878609859 474 4 17024324130989946716 5104073 3 18411702131695618049 59755656 215 18337674105604931055 69090 78 18272929457517984263 7364860 26 18198343051656955728 84936 31 16342874130878797367 8809292 202 18261396671543279139 9709674 26 18265900348374773611 9981440 41 17255396549015520800 > <PUBCHEM_SHAPE_MULTIPOLES> 368.41 9.51 2.19 0.81 1.07 0.56 0.05 -3.16 0.74 -0.19 -0.07 0.79 -0.19 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 795.039 > <PUBCHEM_SHAPE_VOLUME> 203.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012766: 9H-Thioxanthen-9-one, 2-(1-methylethyl)-
