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Showing structure for CHEM024912: Illudin C2
85119654 -OEChem-09042103143D 38 40 0 1 0 0 0 0 0999 V2000 -1.1576 2.4583 -0.5035 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 -2.9071 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7342 -0.4980 -0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 0.2914 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1184 1.2455 0.2578 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8876 0.4797 -1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 0.8242 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 0.6157 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 -1.1403 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5885 0.2870 0.0894 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5117 1.3874 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 -0.6968 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8861 -1.0171 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 -1.7090 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 1.6132 1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 0.5778 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 0.1826 1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8784 -1.9944 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5632 1.2940 -2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2028 -0.3949 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5160 0.1975 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8531 1.8734 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5674 1.8701 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 2.1582 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 -1.8829 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0465 -1.2309 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2409 2.0864 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 2.3394 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 0.7354 2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 2.9917 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 0.6700 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 1.5034 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5029 1.1022 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7008 -0.6493 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1437 0.0208 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8942 -1.6927 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6182 -3.0155 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5138 -0.2955 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 30 1 0 0 0 0 2 14 2 0 0 0 0 3 16 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 14 1 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 85119654 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 8 16 6 9 15 13 7 10 2 4 5 11 12 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.68 11 0.14 12 -0.12 13 0.14 14 0.54 16 0.28 18 -0.3 19 0.1 2 -0.57 20 0.1 21 0.1 22 0.1 3 -0.68 30 0.4 36 0.15 37 0.15 38 0.4 4 -0.05 5 0.51 6 -0.2 7 -0.2 8 -0.28 9 -0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 5 8 10 11 12 13 rings 6 4 5 8 9 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0512D2A600000001 > <PUBCHEM_MMFF94_ENERGY> 53.7469 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.586 > <PUBCHEM_SHAPE_FINGERPRINT> 10759866 29 17894911832619171730 108231 29 18129380565269908585 10863032 1 17749379382259789027 10967382 1 18337953385446969831 11132069 177 18272362109591761952 11315181 36 18411989057761123984 11578080 2 17099985906526089740 12186901 62 18334587866485964702 12403814 3 17385439917349429741 12423570 1 17542215105503541873 12592029 89 17895469216189255555 13024252 1 14851608791017728737 13027679 85 18199754815854232201 13140716 1 18337386157780176441 13296908 3 18341893055984303112 13538477 17 18114173151469267866 13583140 156 16587744222481264433 13760787 19 17530679913861919122 14614273 12 18264487282796781341 14911166 2 18411415102988634917 14993402 34 18334294249663062420 15309172 13 18336840709733804264 15775835 57 17894630340061418404 16752209 62 18335973272269167098 16945 1 18409158896622880209 17357779 13 18050833705545861799 18186145 218 18342164566526500605 19868273 293 18040428893387663316 200 152 17489863830251549820 20510252 161 18342180019797356106 20645476 183 17748827435933718458 21339142 51 18334575771762912085 21501502 16 17984989193580185550 21637258 2 15554146148121790629 22182313 1 18121483920157082389 22802520 49 18058187045579696910 2334 1 18121494923615218997 23402539 116 18273208699021829070 23419403 2 16542072888727489140 23493267 7 18113617889064337915 23557571 272 18271817859783951559 23559900 14 18342736334902108472 25 1 18264479599416637557 2748010 2 18195236943707645493 3286 77 14836113386352840778 3312278 4 18408606976055726363 353137 74 18340482249575030033 4175511 318 17749383763168622757 5104073 3 18408887373496838880 528886 8 18409441479996513377 74978 22 18337106869173765284 81228 2 17909818078881308570 8809292 202 18408889567813721674 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 6.2 2.24 1.18 4.63 0.74 -0.27 -0.06 1.07 -1.34 -0.21 -0.09 -0.34 0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 759.918 > <PUBCHEM_SHAPE_VOLUME> 198 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024912: Illudin C2
