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Showing structure for CDB005911 (1,7,12-trimethylbenzo[a]anthracene)
43474 -OEChem-12282222043D 39 42 0 0 0 0 0 0 0999 V2000 0.3841 -0.0687 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1428 -1.3835 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 0.1155 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5562 0.9934 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -1.5991 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 0.7829 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4425 -0.5339 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 -1.0246 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 -2.4814 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 1.3803 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 -2.3051 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 2.3674 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 -3.0077 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8569 1.8556 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8311 -0.7511 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 -0.8797 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 1.5108 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8892 2.6988 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 0.3802 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 1.6265 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7200 0.3237 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 -3.5127 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7383 -3.1878 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 2.3445 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 2.6398 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 3.1949 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0538 -3.1209 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 -3.4012 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 -3.6756 0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5564 2.8981 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2916 -1.7315 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7037 -1.7553 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 2.4796 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 3.2046 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 3.4569 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 2.5917 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7286 0.4754 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9239 2.4644 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7912 0.1442 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 15 2 0 0 0 0 8 11 1 0 0 0 0 8 16 2 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 20 1 0 0 0 0 14 30 1 0 0 0 0 15 21 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 43474 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 10 -0.14 11 -0.15 12 0.14 13 0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 20 -0.15 21 -0.15 22 0.15 23 0.15 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.14 5 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 6 1 2 3 8 9 11 rings 6 1 2 4 5 6 7 rings 6 3 8 10 16 17 19 rings 6 6 7 14 15 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 0000A9D200000001 > <PUBCHEM_MMFF94_ENERGY> 149.9887 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.37 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 16753250109129289363 10608611 8 18411136956595539729 10616163 171 18339081608862827167 10863032 1 18411981398742522610 10967382 1 18410573946660308270 1100329 8 18411419548395889160 11112241 14 16556473149825515624 11132069 177 18410288133882783792 11370993 70 18411414020651386937 11471102 20 18411134710343481236 11578080 2 16915085476952317027 12011746 2 18410294683454644372 12236239 1 17846778478020297277 12403259 226 18191583051661834741 12403260 363 18194670695483130430 12403814 3 17676483939145141917 12788726 201 17632025138899713216 12838862 33 18338497690990044376 13140716 1 18337946896009757770 138480 1 17690280408902889743 14178342 30 18194106645664484912 14223421 5 18267305515539466347 14790565 3 18338526239505993461 15196674 1 18410575076078425574 15536298 74 18342458110302933422 1601671 61 18410857638067113892 16945 1 18410849941127088294 19591789 44 18337953372472312687 200 152 18060415811604904245 20510252 161 18271246015185160945 20739085 24 17976569133730336721 20905425 154 18195246607652918236 21267235 1 18410583872177047343 21421861 104 17896592882766007906 221490 88 18337680723632738122 23227448 37 18413106190711632335 2334 1 18194120943779437486 23402539 116 18342449344211398534 23558518 356 17972597968028321714 23559900 14 18343584041086852380 238 59 17540496199235300949 2748010 2 18266179611532906686 3004659 81 18261963947526131086 335352 9 18338797819299430582 34934 24 18409443687282785802 350125 39 18266465488682225753 3680242 22 18263642870867401354 4214541 1 18411138043349002537 474 4 17822297919840822460 495365 180 17417519311355916496 5104073 3 18409730646863922250 59755656 215 18340774728791034774 69090 78 18411134732045196911 7364860 26 18341050705565859014 7832392 63 18411697707789637958 9709674 26 18413112766143265919 9981440 41 17326050049915254136 > <PUBCHEM_SHAPE_MULTIPOLES> 432.17 8.12 3.13 0.64 0.72 0.6 0 -1.89 0.12 0.04 0.02 -0.01 -0.06 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 991.585 > <PUBCHEM_SHAPE_VOLUME> 207.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005911 (1,7,12-trimethylbenzo[a]anthracene)
