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Showing structure for CHEM031113: 6-Hydroxyluteolin 6,7,3',4'-tetramethyl ether
152430 -OEChem-10171922443D 44 46 0 0 0 0 0 0 0999 V2000 -0.0521 0.3650 -0.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5669 0.1758 0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2474 2.5684 -0.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1571 -2.1422 0.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 -3.2620 0.4686 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6243 2.0351 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2612 0.0252 -0.3931 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0808 -0.9403 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 0.2677 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 -0.7891 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1582 -0.5723 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4756 -0.9798 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2853 -2.1679 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1497 1.4465 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1806 -2.0101 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2042 0.2009 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 1.4114 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 0.6416 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9843 -1.5800 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 0.8465 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9155 -0.1621 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3606 -1.3752 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2642 -0.0280 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5297 3.3102 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7264 3.0643 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0511 -0.3497 0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 2.3901 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -2.9086 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 1.4374 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 -2.5302 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9944 -2.1630 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5451 -2.8885 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3370 -0.0276 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9959 -0.9930 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0475 0.7802 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6006 3.6305 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1278 2.7132 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1025 4.1984 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 3.3339 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3693 2.7458 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1727 3.9443 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9507 -1.4213 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7596 0.2261 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0983 -0.1330 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 2 23 1 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 13 2 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 19 22 2 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 31 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 152430 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 7 4 6 8 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.16 10 0.05 11 0.03 12 0.08 13 0.47 14 -0.15 15 -0.14 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.28 24 0.28 25 0.28 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.45 4 -0.53 5 -0.57 6 -0.36 7 -0.36 8 0.09 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 1 8 9 10 13 15 rings 6 11 18 19 20 21 22 rings 6 8 9 12 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0002536E00000001 > <PUBCHEM_MMFF94_ENERGY> 121.9695 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.787 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18337659902448608050 10411042 1 17904768026929764595 11089746 13 18408599262800942870 11315181 36 18113903775167568548 11405975 8 18335419106325219450 12107183 9 18118676618142953130 12236239 1 17240483637090649526 12390115 104 18269850730856124273 12596602 18 16153718660199515784 13140716 1 17974862975368030963 13402501 40 18412543215093888912 13540713 5 17979059502535553459 14251764 38 18412550907180083492 14790565 3 18339085874192743481 15042514 8 18190749828835235507 15131766 46 15793724341424828118 15183329 4 18408887317836252130 15196674 1 18338237171258490978 17844677 252 18410301340949553320 20645477 56 18334860515004181974 21033648 29 18343574136080346368 21065198 57 18410294739933076374 21236236 1 18340769256828404969 21279426 13 18197784297548531110 21315763 129 18411418445000484190 21315764 268 18333444348486260276 21421861 104 17677885731236310226 21859007 373 17605535687852061324 221357 26 18201998815590686809 23227448 37 18339360884842312030 23402539 116 18410288146778605679 23559900 14 18341612629401846290 245318 6 16810965093384078452 283562 15 18409448103406277011 2838139 119 18412539907710413493 3004659 81 18408885149073128424 335352 9 18410575089934064150 34797466 226 17918283059920636092 3545911 37 18411702084503633486 4073 2 18187088390674122074 4214541 1 18410013238917140338 4325135 7 18201715150512731133 5104073 3 18261679151484529739 5283173 99 18412826876076889840 54446538 1 18411980260724271972 59755656 215 18411422778870815286 59755656 520 18187357740288554575 6328613 192 18187374268219106084 633830 44 18270394967436297821 9709674 26 18341339945959940326 9981440 41 18259991444571213979 > <PUBCHEM_SHAPE_MULTIPOLES> 493.98 15.64 3.11 0.79 8.57 1.22 -0.04 5.67 -0.58 -1.65 0.44 -0.09 0.04 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 1077.865 > <PUBCHEM_SHAPE_VOLUME> 269.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031113: 6-Hydroxyluteolin 6,7,3',4'-tetramethyl ether
