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Showing structure for CHEM056222: 3-(3,4,5-Trimethoxy benzylidene)-2,4-pentanedione
67772502 -OEChem-09162612133D 38 38 0 0 0 0 0 0 0999 V2000 3.8367 0.3967 -0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0524 2.3131 0.8475 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 -2.1529 -0.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9913 -0.2020 -0.3341 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 0.6767 -1.9918 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1804 -0.5482 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5179 0.0865 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 1.0542 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 -1.1987 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2733 0.7370 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 -1.5160 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 -0.8834 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6429 -0.2987 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0473 -0.7527 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3986 0.8266 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2966 -1.8714 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0364 2.1542 -0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2388 0.9003 -1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 3.2421 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 -2.9633 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4594 1.4483 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 -2.5201 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7544 -1.7132 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9374 -1.5923 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3737 -2.0538 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8214 -2.7928 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2846 2.9428 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 2.1748 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 2.3359 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3130 1.1013 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7156 1.8343 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0473 0.1617 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 3.4358 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 2.9315 2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5881 4.1911 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1630 -2.3470 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 -3.5301 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 -3.6684 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 67772502 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 8 15 22 24 26 9 16 10 21 20 13 17 19 4 12 23 18 14 2 3 7 25 11 6 5 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.36 10 -0.15 11 -0.15 12 -0.18 13 0.03 14 0.49 15 0.49 16 0.06 17 0.06 18 0.28 19 0.28 2 -0.36 20 0.28 21 0.15 22 0.15 23 0.15 3 -0.36 4 -0.57 5 -0.57 6 0.03 7 0.08 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 040A205600000008 > <PUBCHEM_MMFF94_ENERGY> 86.5454 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.459 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18334859475938497099 10498660 4 17241035514470507565 10608611 8 18409440402023097113 11405975 8 18189053088412679771 11471102 20 18343584078908166874 11552529 35 17914622893862048579 116883 192 17697319512819282158 12236239 1 16702310082973813035 12293681 4 17981602667844503633 12403259 226 18408037399268610099 12553582 1 17917709076507454550 12616999 72 18335427885022237342 12623949 98 18199490898894621839 12730499 353 18338242685949292955 13134695 92 18200578221066763356 13140716 1 17982163728101641714 14866123 147 16394366188648364058 15219456 202 18336542737782590735 16945 1 18271514390553511224 1813 80 17345769486042313406 18186145 218 17896315809819525662 18785283 64 18194400232671081568 19049666 15 18335977593185101969 19784866 140 18130525045648398486 20600515 1 17539939829409069210 21041028 32 18200312100318574105 221357 26 18340483383567845597 221490 88 18410014329506868651 22289505 5 18411978040083631909 22802520 49 18338506461408039453 23114952 82 18188779319092608294 23402539 116 17531241820275638723 23419403 2 17544146595636395104 23526113 38 18261117361335717650 23557571 272 17822293547933588107 23559900 14 18040714749131211179 238 59 18125124295634585621 3060560 45 17703798037225503534 31174 14 18340769342305562995 3286 77 18410007711210042471 3323516 105 18411983576243410421 45790113 53 18413386523401089207 5104073 3 18337390444120387755 5281201 14 18188213104589488966 6049 1 18335414669286502673 621550 34 18194114346883893833 6438718 38 17129581220376865657 9709674 26 18408880750731205107 > <PUBCHEM_SHAPE_MULTIPOLES> 382.24 8.37 2.94 1.22 3.86 0.57 0.23 -2.64 1.04 -1.92 -0.9 0.16 0.53 1.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 788.568 > <PUBCHEM_SHAPE_VOLUME> 220.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM056222: 3-(3,4,5-Trimethoxy benzylidene)-2,4-pentanedione
