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Showing structure for FDB005596 (Lipoxygenase)
47795 -OEChem-09292108143D 26 27 0 0 0 0 0 0 0999 V2000 3.2554 1.4840 1.0668 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 -0.0200 -0.0510 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2303 1.5014 -1.1075 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 0.1058 0.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8384 -0.6573 -0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1731 -0.2049 -0.1222 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 1.5319 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4985 1.6074 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4658 -0.4482 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8562 0.1486 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6993 0.3565 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 -0.2088 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 -1.8521 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 -1.5958 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9951 -2.4175 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 0.6691 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 2.0341 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 2.0088 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 2.1286 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 2.0689 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 1.4417 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 -2.5265 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1065 -2.0549 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 -3.4974 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9122 0.4897 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4523 -1.1791 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 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 9 11 1 0 0 0 0 9 13 2 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 47795 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.34 10 0.44 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 1.16 2 -0.34 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.4 3 -0.34 4 -0.43 5 -0.49 6 -0.85 7 0.37 8 0.06 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 6 donor 3 5 6 10 cation 5 4 5 7 8 10 rings 6 9 11 12 13 14 15 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> 3 > <PUBCHEM_CONFORMER_ID> 0000BAB300000001 > <PUBCHEM_MMFF94_ENERGY> 41.3522 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 228 18267028258241745856 10608611 8 18264486183438023741 10980938 120 18410856525317039499 11132069 177 18334853943820179089 11471102 20 18411134693184899438 11543360 7 15625934395585205385 12346645 44 18411699868089492667 12932764 1 17346019105262263939 13081056 2 18342738524359678273 13380535 76 18408042913737787706 14251717 144 18409448068223079487 14325111 11 18410856516985522235 14415576 193 18409169870169174734 14897335 6 18411417314875829446 15196674 1 18338797806445981889 15375358 24 18040155111219651723 15375462 6 18338234864940090015 15442244 35 17907580220483382883 15536298 74 18341895130242783422 15775835 57 18272370871288141911 15848700 24 8142091948360657250 170605 34 18334013865265147019 17802600 8 18411976944961923320 18186145 218 18341057298092517717 20645477 70 18269552741709224071 21267235 1 18339652156834967095 21501502 16 18268148648143300241 21524375 3 18410573989668334866 221490 88 18266187140648039003 22854114 111 18337392643017054851 23402539 116 18341886428686306878 23402655 69 18270392794531063917 23559900 14 18124586488457073035 25 1 18412825759522510146 25610 137 18412265013230138185 2748010 2 18337121089446725871 3071541 37 18335708213063559286 366044 4 18410011056936948322 449060 62 18410578370460831363 474 4 18186526509418178533 4990 188 17846788390245556734 5104073 3 18337674101457358555 537710 114 18411421726144904497 57096353 35 18343295973024132493 58051976 378 18412825785239592679 6333272 397 18334860545021220345 69090 78 18131066064818545062 7364860 26 18198624333054085614 81228 2 17762324117458931186 81539 233 18259983760236228863 9709674 26 18338241457894873907 9999458 23 17676490553780081246 > <PUBCHEM_SHAPE_MULTIPOLES> 292.51 8.03 2.03 0.69 4.21 0.57 0 -2.67 -0.26 -0.83 0.02 -0.32 -0.16 -0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 626.783 > <PUBCHEM_SHAPE_VOLUME> 164.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB005596 (Lipoxygenase)
