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Showing structure for CHEM023234: Laccaic acid D
9883304 -OEChem-09042102083D 33 35 0 0 0 0 0 0 0999 V2000 -0.4155 -2.4057 0.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 2.8995 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 2.2302 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9356 -2.8033 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7343 1.0176 -0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8565 -0.7396 -1.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 -0.8079 1.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 -0.2900 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4486 1.0960 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 -0.8346 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 -0.6014 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 0.7846 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5524 -1.1893 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 1.6839 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0214 0.0075 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5676 1.9374 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8511 1.3905 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0266 -1.4428 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3681 1.3292 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1713 -2.3109 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4804 0.4872 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 -0.8958 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3743 -0.5423 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 3.0178 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5139 2.4067 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2265 -2.5951 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 -2.7717 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 -2.7749 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1803 -1.5479 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6115 3.1507 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0095 -3.0869 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6670 1.9878 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -1.1107 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 30 1 0 0 0 0 4 18 1 0 0 0 0 4 31 1 0 0 0 0 5 21 1 0 0 0 0 5 32 1 0 0 0 0 6 23 1 0 0 0 0 6 33 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 16 2 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 18 22 2 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9883304 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.57 10 -0.14 11 0.09 12 0.09 13 0.4 14 0.4 15 0.09 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.57 20 0.14 21 0.08 22 -0.15 23 0.63 24 0.15 25 0.15 29 0.15 3 -0.53 30 0.45 31 0.45 32 0.45 33 0.5 4 -0.53 5 -0.53 6 -0.65 7 -0.57 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 3 6 7 23 anion 6 11 12 18 19 21 22 rings 6 8 9 10 15 16 17 rings 6 8 9 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 192 > <PUBCHEM_CONFORMER_ID> 0096CEA800000001 > <PUBCHEM_MMFF94_ENERGY> 82.9373 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.921 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18411129277384295271 10616163 171 18412265047120832887 10967382 1 18410855438938181419 1100329 8 18410009957171827281 11132069 177 18342454841780080242 11578080 2 17130409405956030459 12011746 2 18411703144954315542 12236239 1 17749109972305233002 12553582 1 18410566262868831221 12838862 33 18266157505246758185 13140716 1 18338793519636097648 13583140 156 14692562243278618902 13862211 1 18410568474861670507 14790565 3 18338243759564801988 15099037 51 18410855443354500655 15196674 1 18338516442658418505 15536298 74 18341894129757989992 16945 1 18338235951245068872 17492 89 18266741470512588806 17804303 29 18411983567680031485 1813 80 17240478143458245836 18186145 218 18041270049678845486 19141452 34 18343584057934548751 19591789 44 18339079414123982827 200 152 17988922279958982381 20028762 73 18201995560159010031 20691752 17 17458895041725735898 21267235 1 18410582785919508635 21421861 104 17897156927662049450 21452121 103 18199740505239687936 21859007 373 17824797002239248716 221490 88 18264496259072396250 2334 1 18338797943784708587 23402539 116 18343012298681567031 23557571 272 18059020467046164092 23559900 14 18341611546906784712 23566358 2 18195244412534421974 2748010 2 18339078323217750165 2871803 45 18409165493734812460 3004659 81 18334297569957566836 335352 9 18410573963681896334 34934 24 18410851083946948763 350125 39 18409728478702444056 3545911 37 18411420583509303103 3680242 22 18263645073906166226 4214541 1 18410573998431965931 5104073 3 18338797917640430833 59755656 215 18339082579525436422 8809292 202 18334297595094380891 9709674 26 18265617773817863402 9981440 41 17253430613861962880 > <PUBCHEM_SHAPE_MULTIPOLES> 432.24 9.75 2.7 0.68 0.33 0.05 -0.02 0.3 -0.06 0.22 0.02 -0.42 0.06 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 981.503 > <PUBCHEM_SHAPE_VOLUME> 224.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023234: Laccaic acid D
