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Showing structure for CHEM031117: 5-Hydroxy-3',4',7,8-tetramethoxyflavone
9950661 -OEChem-09042108333D 44 46 0 0 0 0 0 0 0999 V2000 -0.4014 0.1493 0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 2.3931 0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6634 2.2578 0.2003 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4658 -2.4418 -0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0758 -3.5240 -0.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2434 1.8938 -0.6857 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -0.0602 0.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4031 -1.2014 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 0.0238 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 -0.9928 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 1.1909 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8272 -0.7451 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5833 -2.4163 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7965 -1.2695 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1209 -2.2278 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9119 1.1272 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5486 -0.1004 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 0.4700 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 -1.7249 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 0.7039 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 -0.2766 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0433 -1.4911 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 3.1299 -0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0743 2.6297 1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 1.9734 -2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 0.5289 1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 -3.1173 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6339 -0.1452 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 1.2448 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 -2.6749 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6916 -2.2576 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8433 -3.1813 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 2.5617 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 4.0590 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 3.3800 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7059 1.8509 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6560 3.5528 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2045 2.8129 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 1.8005 -2.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4406 1.2483 -2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0362 2.9789 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1680 -0.1172 2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9448 1.5171 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4760 0.6436 1.4987 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 11 1 0 0 0 0 2 23 1 0 0 0 0 3 16 1 0 0 0 0 3 24 1 0 0 0 0 4 14 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 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 17 28 1 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> 9950661 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 7 11 4 10 8 3 12 2 1 6 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.16 10 0.05 11 0.08 12 0.03 13 0.47 14 0.08 15 -0.14 16 0.08 17 -0.15 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 12 18 19 20 21 22 rings 6 8 9 11 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> 4 > <PUBCHEM_CONFORMER_ID> 0097D5C500000005 > <PUBCHEM_MMFF94_ENERGY> 121.4862 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.793 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17908697685661071039 10493431 412 18270970016898407609 10595046 47 18336826502293504638 10670039 82 18335433391391955092 10906281 52 18341061740149147815 11135609 187 18195517105506369981 11595378 159 17968918826350007808 12107183 9 18120929508709721258 12236239 1 18333445461378538498 12390115 104 18130523946099749849 12616971 3 17894633647481973244 12788726 201 18268154338875364159 13140716 1 17907025324348450851 14068700 675 18057873823085364615 14117953 113 18191586354671690229 14739800 52 18050845817712643880 14790565 3 18340495469669457793 14840074 17 17968675864276981869 15131766 46 16590010465948038836 15196674 1 18410575084663104918 15238133 3 18413392029929074760 17492 89 18408884005911032738 20715895 44 18046901585603226213 21236236 1 18343016688523161203 21267235 1 18336551598669809674 23227448 37 18339078194748728141 23402539 116 18341323470306773615 23557571 272 18130235938087469798 23559900 14 18058454192725239566 25147074 1 18114180882806000708 34797466 226 16917068905681659464 350125 39 18337112242030075084 3680242 22 18265620887716658704 38570 142 17678769854443300404 4214541 1 18410853257121363714 474 4 17531531013709065460 5104073 3 18408882902019496690 6058803 2 18334850671493482122 6700243 42 17555485020823312686 67856867 119 18261669385272366148 7064713 232 18411982425197989068 7808743 9 18341327795407146193 9981440 41 18409450276058569779 > <PUBCHEM_SHAPE_MULTIPOLES> 493.98 13.08 3.44 1.08 10.28 0.04 -0.04 5.18 2.79 -3.61 -0.52 1.05 0.68 -2.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 1077.963 > <PUBCHEM_SHAPE_VOLUME> 269.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031117: 5-Hydroxy-3',4',7,8-tetramethoxyflavone
