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Showing structure for CHEM008074: Furalaxyl
42504 -OEChem-10091909213D 41 42 0 1 0 0 0 0 0999 V2000 4.1914 -0.0470 -0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 1.7636 -1.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 2.4064 -0.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 1.0221 0.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 0.0536 -0.4565 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 -0.3669 -0.8270 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4480 -0.9641 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2219 -1.4879 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 -1.3165 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 -1.8816 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 1.4272 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9296 0.2875 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1611 -2.4558 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 -2.2845 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1168 -1.0816 -2.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3382 -0.7248 2.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 -2.8542 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 1.7323 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 1.9864 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1099 2.2055 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 2.0587 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2537 0.5215 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -0.0158 -1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 -2.1890 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8861 -2.2768 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2887 -2.4095 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 -2.9107 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 -2.6075 2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 -1.5917 -2.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0262 -1.3447 -3.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 -0.0029 -2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 -1.1875 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 0.3563 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 -0.8961 3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0124 -3.6085 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 2.0298 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8645 2.4431 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1781 2.1286 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2020 0.1740 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1852 0.1880 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 1.6136 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 18 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 42504 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 44 26 16 42 20 24 33 28 41 31 22 35 47 12 27 40 2 19 6 11 38 48 34 25 5 21 46 30 32 10 4 29 18 36 37 7 3 17 39 45 43 15 9 14 13 23 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.43 11 0.71 12 0.66 13 -0.15 14 -0.15 15 0.14 16 0.14 17 -0.15 18 0.05 19 -0.15 2 -0.28 20 -0.15 21 -0.01 22 0.28 27 0.15 28 0.15 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.48 6 0.36 7 0.12 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 2 18 19 20 21 rings 6 7 8 9 13 14 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0000A60800000001 > <PUBCHEM_MMFF94_ENERGY> 93.8982 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.376 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18050304848589018637 10863032 1 18271527476976178647 10948715 1 18197783189320361345 11315181 36 17822846598551699616 11578080 2 17058916956689261907 12293681 4 18263647441098258355 12403814 3 17916307319230368002 12422481 6 18125193573821145187 12423570 1 14569214557866317450 12491281 212 18130783400188504340 12532896 13 18263364698398813251 12788726 201 18192167085694088619 13134695 92 17691690408633440111 13140716 1 18122354733350171195 14817 1 14227838888070715887 16945 1 18337691792126950037 18721546 61 18271229595477591927 20602899 9 16271922671176463878 21041028 32 18120946267703472435 21524375 3 18124595284285792309 22182313 1 18059033712683191806 229495 10 14185305972766804061 23419403 2 15337121342869374675 23558518 356 18116154556990082904 23559900 14 16952234655567561132 2748010 2 17975724725905675051 404807 14 14756771218844680134 5104073 3 18338505418669808832 5845 1 11000801758240847193 69090 78 18340768118023683684 7364860 26 17183909069252175385 81228 2 18334868254740860779 > <PUBCHEM_SHAPE_MULTIPOLES> 424.29 5.71 3.27 1.75 8.02 0.26 -0.08 -2.24 -0.45 -3.37 -0.22 -0.63 0.7 0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 909.323 > <PUBCHEM_SHAPE_VOLUME> 235.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008074: Furalaxyl
