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Showing structure for CDB006030 (ethyl-bipyridine)
15900591 -OEChem-12282222213D 26 27 0 0 0 0 0 0 0999 V2000 0.5806 1.0691 -0.4804 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 -1.1521 -0.2184 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 -0.0894 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 -0.0619 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 -0.0649 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 -1.2368 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 -1.2326 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 1.0271 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4711 0.0130 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8512 0.3805 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1059 1.2112 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4951 1.2135 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1969 0.0344 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 -1.1111 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5451 -1.0546 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 0.6101 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 -2.1377 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 -2.1289 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 1.9530 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9384 0.3872 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 1.3890 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 -0.2973 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5647 2.1333 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 2.1319 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2798 0.0125 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 -2.0566 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15900591 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 2 6 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.62 11 -0.15 12 -0.15 13 -0.15 14 0.16 17 0.15 18 0.15 19 0.15 2 -0.62 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.14 4 0.14 5 0.31 6 -0.15 7 -0.15 8 0.16 9 0.31 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 6 1 3 5 6 7 8 rings 6 2 9 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 00F29FAF00000001 > <PUBCHEM_MMFF94_ENERGY> 37.1749 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 18409449172066591236 11401426 45 18408036320962540028 11806522 49 18337388339433580503 12251169 10 18407761434439287701 124424 183 16081087082305249332 13380535 76 18334581243340672803 13675066 3 18343023302477267998 13760787 5 17240767285378490142 14144814 61 18409451349741565387 14325111 11 18410578379071884533 15442244 35 18121783820147691699 15536298 74 18341897333951480830 15775835 57 18410017606745971009 16945 1 18260277342709578391 17802600 8 18408881849826231445 17862501 102 18335133211326072626 18522853 276 18411982463931491233 19026448 4 17418097611517055278 19050596 39 18335707160622160601 200 152 18412818106207241655 20279233 1 17060626594017164767 20510252 161 17988085478654174377 20645477 70 18338233739453618855 21267235 1 18337684078371253447 21501925 9 18334855034931626924 23402539 116 18342167886498972591 23402655 69 18337105670972900501 23463225 33 18335141959905416191 23557571 272 17704079498800321065 23559900 14 18060139804596341054 26918003 58 17894634777348197955 3545911 37 18341054038254524983 4990 188 18130799919239295694 5104073 3 18339645533884471907 69090 78 18131630105725256158 7364860 26 18198906903300301702 9709674 26 18341339949901434263 9981440 41 17253714287867242688 > <PUBCHEM_SHAPE_MULTIPOLES> 278.15 8.63 1.37 0.75 2.61 0.06 -0.05 -0.72 -1.18 -0.55 -0.01 0.37 -0.07 -0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 596.751 > <PUBCHEM_SHAPE_VOLUME> 151.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006030 (ethyl-bipyridine)
