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Showing structure for FDB004160 (cis-Dehydromatricaria ester)
5281146 -OEChem-09042105383D 21 20 0 0 0 0 0 0 0999 V2000 -4.7220 1.1434 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6093 -1.1645 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 0.2002 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0882 -0.0604 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1523 1.0851 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 -0.8271 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3686 -0.6138 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3553 0.5291 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 -0.4392 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9090 0.3135 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 -0.2389 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7216 0.1367 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3643 -0.0640 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 1.2309 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5091 0.5788 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5343 2.1094 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5118 0.5742 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 -1.8550 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8341 -0.0383 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7956 0.2101 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5912 1.5877 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 9 3 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 10 12 3 0 0 0 0 11 13 3 0 0 0 0 12 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281146 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.43 10 -0.2 14 0.15 18 0.15 2 -0.57 3 -0.14 4 0.71 5 0.28 6 -0.09 7 -0.06 8 0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 1 8 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0050957A00000001 > <PUBCHEM_MMFF94_ENERGY> 10.0712 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 17240203231766212076 10968037 39 11384114150340126864 117890 112 18410012139600795300 12091667 2 18341613741402801895 12714333 28 17918274246958792152 13288520 33 9799689299334337555 13533116 47 17458334210050976882 14123238 8 17967531285572672758 1420 363 12179844992175794928 14350574 20 10231752284456995482 14729087 3 18342171168297416536 15048467 5 18408885135744997780 15242439 84 17203889682478512018 15501527 16 18410857646757086953 15716309 27 11818997387251750736 17834072 8 17132112446245704432 17834076 25 18410855469319489574 187816 3 15482953856254173990 20281389 69 18260264136276318140 20621476 8 18187364295025138254 20645477 56 18341892995680843647 20645477 70 17274833398582015534 20767249 213 18409449184803864968 21130983 4 18040438802431272060 220451 1 16877660176107858754 22224240 67 15502376746391252920 23035841 295 9943807789733836884 23402539 116 18343578559954325959 23521765 1 18341895194651221638 28498 318 18272373028438060054 300161 21 18114176415597141347 42788 4 18411138052345028066 8209 1 18411136939405114518 > <PUBCHEM_SHAPE_MULTIPOLES> 255.8 18.57 0.99 0.6 11.84 0.04 0 6.41 -0.02 -1.19 0 0.07 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 496.911 > <PUBCHEM_SHAPE_VOLUME> 152 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB004160 (cis-Dehydromatricaria ester)