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Showing structure for CDB005910 (Ethylmethylchrysene)
129712063 -OEChem-12282222043D 39 42 0 0 0 0 0 0 0999 V2000 1.0040 -0.6279 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 0.6398 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 -0.7006 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 0.4876 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0334 0.7535 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8436 -0.3763 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 0.4149 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8553 1.7930 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 -1.7548 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 1.7161 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2968 -0.8529 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1290 -1.9291 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2603 -1.6324 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -0.2705 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 -2.0061 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 2.0947 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 1.5418 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6974 -0.9665 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9342 0.0930 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9242 1.4193 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5074 0.1633 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 2.7917 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 -2.7673 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 2.6644 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5986 -2.8777 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -2.5342 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 0.4128 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 -1.2386 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9823 -2.9910 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 2.7009 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7844 2.1028 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 2.6147 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 2.5544 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1727 -1.9457 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6834 -0.6631 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0255 0.1375 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5872 1.0586 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5460 2.3096 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5875 0.0609 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 17 2 0 0 0 0 8 10 2 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 15 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 19 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 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> 129712063 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 10 -0.15 12 -0.15 13 -0.15 14 0.14 15 -0.15 16 0.14 17 -0.15 18 -0.15 20 -0.15 21 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 29 0.15 33 0.15 34 0.15 38 0.15 39 0.15 5 -0.14 6 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 19 hydrophobe 6 1 2 3 4 8 10 rings 6 1 2 5 6 9 13 rings 6 3 4 7 11 12 15 rings 6 7 11 17 18 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> 344 > <PUBCHEM_CONFORMER_ID> 07BB3FBF00000001 > <PUBCHEM_MMFF94_ENERGY> 81.1652 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.442 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18412545439618091902 10906281 52 18338816540745420786 10967382 1 18410854343473627163 11315181 36 17775007899160846152 11578080 2 16986575709915435139 12011746 2 18413670201315890029 12107183 9 17690560784430562329 12236239 1 17822010904388091182 12403259 415 18409157810112660133 12403814 3 17603583006793199933 12788726 201 17916025663801669544 12838862 33 18338496591356759560 13140716 1 18338226167789597440 13862211 1 18411131437583942706 14528608 73 18410856590073942932 14617045 38 18409173198779644775 14790565 3 18409735040605246881 15042514 8 18193841672733620011 15099037 51 18411982455278129711 15196674 1 18410854403613718793 15536298 74 18341891904716841993 15788980 27 18410012151894801555 1601671 61 18411136918346990014 17804303 29 18412826910410358105 1813 80 17095240315244740884 18681886 176 18271802458674247554 200 152 18060135440250081523 21267235 1 18411426128211991891 21279426 13 18195809570069261439 21421861 104 17751631066489542874 21452121 103 18200301256243778280 221490 88 18264212585024996354 23175994 123 17203331125770122353 23402539 116 18271800224726939631 23559900 14 18270956946764566056 239999 70 18273498983751975644 3004659 81 18261395491203180766 335352 9 18411135822919482660 34797466 226 17418096559239771412 34934 24 18410006624425268762 350125 39 18409449163324085068 3545911 37 18411138030337363691 3680242 22 18262233305545427826 4073 2 18040721406478129218 4214541 1 18410854360980673825 4463277 17 18410575093749022100 474 4 17603872247065552212 495365 180 17417516008415198714 5104073 3 18410008874892790945 542803 24 17530685411599224054 59755656 215 18341337704297962534 59755656 520 17022621983467913570 69090 78 18412258437471833515 77779 3 18410572890314637827 9709674 26 18412548708130512599 9981440 41 17253150233938434296 > <PUBCHEM_SHAPE_MULTIPOLES> 432.17 11.88 2.17 0.69 1.67 0.01 -0.06 1.03 -1.51 -0.23 0.09 0.38 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 977.513 > <PUBCHEM_SHAPE_VOLUME> 211.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005910 (Ethylmethylchrysene)
