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Showing structure for CHEM024906: Rutaretin
11108126 -OEChem-09042103143D 33 35 0 1 0 0 0 0 0999 V2000 -1.8091 0.9781 0.2367 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8002 0.1136 -1.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0121 1.0454 -0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 2.4522 0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2978 0.9920 -0.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6944 -0.1213 0.5763 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0253 0.0819 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 -1.4430 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 -0.9896 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 0.3978 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6729 1.4063 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9751 -1.0838 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 -1.7391 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6191 1.0971 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -1.0598 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 0.3424 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 -1.7669 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 -1.0886 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 0.3851 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8352 -0.0898 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 -2.2268 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -1.8004 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0527 2.2613 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8456 1.4508 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6348 1.5448 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1413 -1.2157 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9486 -0.9133 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6047 -2.0267 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5102 -2.8236 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6575 0.2485 -1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0431 -2.8513 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5682 2.7424 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 -1.6125 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 30 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 14 1 0 0 0 0 4 32 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11108126 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 2 4 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.36 10 0.08 13 -0.15 14 0.08 15 0.03 16 0.08 17 -0.18 18 -0.14 19 0.71 2 -0.68 29 0.15 3 -0.23 30 0.4 31 0.15 32 0.45 33 0.15 4 -0.53 5 -0.57 6 0.28 7 0.28 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 4 donor 1 5 acceptor 3 7 11 12 hydrophobe 5 1 6 8 9 10 rings 6 3 15 16 17 18 19 rings 6 9 10 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 9 > <PUBCHEM_CONFORMER_ID> 00A97F1E00000001 > <PUBCHEM_MMFF94_ENERGY> 64.493 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.806 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18202278083507932831 10967382 1 18410858746205736034 11401426 45 18413105065218840090 11471102 20 18410573981373578470 11806522 49 18411700997628994219 12236239 1 17846781793418434827 13760787 5 18411133597968258471 13862211 1 18411133636665389482 14576447 43 18129648816148147815 14790565 3 18339369560719045377 15196674 1 18410857637750596387 15375358 24 18335423473806052802 15536298 74 18343022173017024154 1601671 61 18408886243735965788 16945 1 18411989090986725859 17834072 33 18201718474416621102 18186145 218 18041276582730466315 200 152 18060136539977993579 20645477 70 18411421670347506366 21029758 11 18343018886987488169 21267235 1 18339653265073731498 21304253 335 18335428936740917396 221490 88 18192436483602947915 231179 274 17676481739926739662 23402539 116 18273210876517500357 23402655 69 18271523117847980917 23559900 14 18409450272248489322 25 1 18334290951043795851 2748010 2 17978231891320866296 2871803 45 18336266752264616742 296302 2 18409451371158444503 3004659 81 18260269608275610794 335352 9 18338518521464970007 34797466 226 16271645684620009344 34934 24 18411133654235460362 350125 39 18265059213901273915 3545911 37 18409733988596618322 4072396 5 18335405851845244970 4214541 1 18410576171812089785 4340502 62 16588026805205915514 474 4 17822017566156628588 4990 188 17988932153962325582 5104073 3 18410294687934332539 537710 114 18411142441727874984 542803 24 17561368370236060067 69090 78 18342455945629243494 7495541 125 14780132851531717973 9709674 26 18411708668288149751 > <PUBCHEM_SHAPE_MULTIPOLES> 361.66 10.05 1.88 0.72 1.17 0.2 0.13 0.67 0.78 -0.46 -0.09 0.47 -0.01 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 798.055 > <PUBCHEM_SHAPE_VOLUME> 195.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024906: Rutaretin
