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Showing structure for CDB005874 (1-ethylphenanthrene)
35701 -OEChem-12282221593D 30 32 0 0 0 0 0 0 0999 V2000 1.0408 0.2925 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 -0.7397 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 -0.0124 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 -0.3935 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 0.9717 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 1.0466 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 1.6250 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5703 -2.0659 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 1.9596 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 -1.3281 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3696 -1.3371 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 -2.3554 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0536 1.3428 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9454 1.5625 -0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 -0.9545 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 0.3860 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1491 1.8702 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3282 0.6231 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 2.4570 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -2.9115 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9973 3.0104 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 -1.5680 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1619 -2.4016 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 -3.3856 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3429 2.3901 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 0.7530 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 2.3116 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 2.0288 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4876 -1.7087 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0971 0.6882 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 35701 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 10 -0.15 11 -0.15 12 -0.15 13 -0.15 15 -0.15 16 -0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 29 0.15 3 -0.14 30 0.15 6 0.14 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 14 hydrophobe 6 1 2 3 8 10 12 rings 6 1 2 4 5 7 9 rings 6 4 5 11 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 00008B7500000001 > <PUBCHEM_MMFF94_ENERGY> 54.2497 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.346 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 15529679403533019733 10608611 8 18337667508223869189 10616163 171 18411983589329090775 10967382 1 18411697707541549251 10980938 120 18411979152485306266 11132069 177 18411128134738079648 11471102 20 18411130325456165637 11806522 49 18339355383469441935 13140716 1 18267583511603262587 13221675 6 18341891909154266511 13380535 21 18412550885741631043 13380535 76 18335700576490166914 14144814 61 18412823564836361635 14576447 43 18057306487548782767 14790565 3 18194697075004198041 15196674 1 18411417293801607771 15219456 202 18409445852188707699 15375462 6 18410573963724094068 15442244 35 18124032321437069194 15536298 74 18343300336484213798 15775835 57 18342460356502237916 16945 1 18268984444062108825 18186145 218 18040996193995444270 19591789 44 17833838539656384410 200 152 18059844096240248215 20645477 70 18341607062902788783 21267235 1 18340212894885564179 21501502 16 18340487751122025305 221490 88 18337680728101915170 2255824 54 18188492363648320434 2334 1 18411979156722238283 23366157 5 18041846095605165906 23402539 116 18271237335425338892 23402655 69 18341884170208852845 23463225 33 18338513041081347330 23493267 7 17895197770082441890 23559900 14 18196645203586849786 2748010 2 18411979126673291479 296302 2 17313104189181102132 3312278 4 18412828010122238233 335352 9 17979353062611076101 34934 24 18341603828718236733 350125 39 18338234861004033112 394222 165 17968372468134923256 4409770 3 16312166725847670886 474 4 17604154838892281900 4990 188 17917723404702931444 5104073 3 18411136909794135499 528886 8 18412256268012013986 537710 114 18411702105593679345 53812653 166 18272081738295195416 57096353 35 18341607157186042311 58051976 378 18411980269461867412 7364860 26 18270680857913915758 8809292 202 18334580096821807747 9709674 26 18411140190827869487 > <PUBCHEM_SHAPE_MULTIPOLES> 329.27 6.71 2.37 0.7 1.13 0.48 -0.05 -1.17 -0.81 -0.95 -0.05 -0.26 -0.11 -0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 734.491 > <PUBCHEM_SHAPE_VOLUME> 163.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005874 (1-ethylphenanthrene)
