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Showing structure for CHEM033940: 5-Hydroxy-4-methoxy-3-methyl-2,6-canthinedione
118728713 -OEChem-03242312473D 34 37 0 0 0 0 0 0 0999 V2000 -3.4561 -0.9732 -0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 -3.3725 -0.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 -3.2389 -0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 3.9201 -0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 -0.9093 -0.0471 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9637 1.5917 -0.1103 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0586 0.2396 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 1.3661 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 0.3075 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 0.8525 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0716 -0.5609 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 -0.9874 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 2.6016 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1244 -2.1667 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 2.7694 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 -2.1559 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 1.4689 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 -1.3757 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4158 1.7200 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4396 -0.7551 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5591 0.6482 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0162 -0.9904 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 3.4901 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 -2.4564 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5287 2.5481 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8502 1.4941 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8391 1.1442 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 2.7628 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3390 -1.3656 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5478 1.0978 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 -4.0663 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0385 -0.6040 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 -0.4001 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 -2.0242 1.4371 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 16 1 0 0 0 0 2 31 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 118728713 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.36 10 0.03 11 0.12 12 0.08 13 -0.14 14 0.62 15 0.62 16 0.09 17 -0.15 18 -0.15 19 0.3 2 -0.53 20 -0.15 21 -0.15 22 0.28 23 0.15 24 0.15 25 0.15 29 0.15 3 -0.57 30 0.15 31 0.45 4 -0.57 5 -0.29 6 -0.47 7 0.11 8 -0.03 9 0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 5 5 7 8 10 11 rings 6 10 11 17 18 20 21 rings 6 5 7 9 12 14 16 rings 6 6 7 8 9 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 0713A80900000001 > <PUBCHEM_MMFF94_ENERGY> 100.9195 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.913 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18197752507197353184 10411042 1 18050566549626430406 10616163 171 18337672997091632344 10693767 8 17986367040928323919 10967382 1 18338797947720999278 1100329 8 18194124255389172411 11578080 2 13441064697987976040 11680986 33 18050573936758565783 12173636 292 18338792308714224876 12553582 1 18266457800885821236 12788726 201 18334857225544426496 13027679 85 18339358698957341125 13140716 1 18122632909771224355 13583140 156 16950847968740236688 138480 1 16609695662533061623 14178342 30 18264191527570497032 14223421 5 18194688064003600451 14787075 74 17534350233983661594 14790565 3 18411149034371403241 15042514 8 18409449206299969514 15196674 1 18410292501664011628 16752209 62 18337940229861798408 16945 1 18122340448019899604 193761 8 18050567335346261655 19591789 44 18267306439157959910 20261772 1 18339653342040069963 20510252 161 18343019978156977840 20739085 24 18191331418598367009 20775438 99 16760518413274775407 20905425 154 18197500623316690126 21029758 11 18340477971787577381 21029758 27 18261119633199382213 21267235 1 18409456911935515546 22182313 1 18267597814245349703 2334 1 18410854395113565396 23402539 116 18271235105683223591 23557571 272 18272379680788435628 23558518 356 18188780418087043560 23559900 14 18271803485540845582 238 59 16455977391593410245 2748010 2 18410851062139906964 3091708 16 9274586743163616872 335352 9 18122623860354025710 34934 24 18266732665897450234 350125 39 18194690263005873968 352729 6 18123464977879985324 5104073 3 18410570652969168784 54173680 148 18410291441012726892 7364860 26 17402891125018147308 9709674 26 18198624324490187270 > <PUBCHEM_SHAPE_MULTIPOLES> 419.31 6.8 3.86 0.66 3.58 0.57 0.07 -0.47 0.84 -2.34 -0.23 -0.21 -0.05 0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 952.999 > <PUBCHEM_SHAPE_VOLUME> 218.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM033940: 5-Hydroxy-4-methoxy-3-methyl-2,6-canthinedione
