Showing structure for FDB021335 (2,8-Dimethylellagic acid)

5491816
  -OEChem-03252306573D

34 37  0     0  0  0  0  0  0999 V2000
    1.1783   -2.1151   -0.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    2.3840    0.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878   -1.6134   -0.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7371   -0.7267    0.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904    1.8825    0.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    0.9956   -0.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -3.6117   -0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    3.8806    0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    0.2726   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -0.0037    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -1.3131    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    1.5821   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -0.7830   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    1.0519    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230   -0.5662   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    0.8351    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076   -1.5523    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    1.8213   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -2.4475   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    2.7164    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -0.4767    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    0.7457   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843   -2.1410    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4555   -0.8175   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969   -2.5674    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949    2.8360   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6932    1.5329    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3025    0.1478   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839   -2.9486    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -2.5495    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153   -1.3700    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934   -1.6641   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621    0.1090   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5117   -0.9798   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5 16  1  0  0  0  0
  5 27  1  0  0  0  0
  6 22  1  0  0  0  0
  6 28  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  2  0  0  0  0
 11 19  1  0  0  0  0
 12 18  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 18 26  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5491816

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
11 0.09
12 0.09
13 0.08
14 0.08
15 0.08
16 0.08
17 -0.15
18 -0.15
19 0.63
2 -0.23
20 0.63
21 0.08
22 0.08
23 0.28
24 0.28
25 0.15
26 0.15
27 0.45
28 0.45
3 -0.36
4 -0.36
5 -0.53
6 -0.53
7 -0.57
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
6 1 9 10 11 13 19 rings
6 10 11 14 16 17 21 rings
6 2 9 10 12 14 20 rings
6 9 12 13 15 18 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
24

> <PUBCHEM_CONFORMER_ID>
0053CC6800000002

> <PUBCHEM_MMFF94_ENERGY>
109.2921

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.877

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18338517430696673038
10693767 8 18130209520145319431
10759866 29 18113912571756307340
10967382 1 18411140281047926348
1100329 8 18194966468063026272
11578080 2 17459169812876150948
12011746 2 18410858805918319740
12236239 1 17846784022991978931
12403259 226 18335697273934674829
12403260 363 18410851027817163211
12553582 1 18339636841234362020
12788726 201 18272662220621844432
12838862 33 18267004210968178092
13140716 1 18339081480113859960
13583140 156 17095519647301601057
13862211 1 18411133615290916111
14178342 30 17691118237348103368
14790565 3 18339094721398436512
15196674 1 18410857629113149961
15442244 35 18410857650730398312
16945 1 18122909994953423248
19591789 44 18410856520990378151
200 152 18201997746792338813
20028762 73 18202277009561251647
20510252 161 18271247119118363024
20739085 24 18120685502637330057
20905425 154 17981610359941137374
21029758 11 18341331171330756601
21267235 1 18411149046965615606
21279426 13 18335697179461030525
21421861 104 17684094582338430067
221490 88 18120098531253120651
2334 1 18411141354758212260
23402539 116 18270674268827376999
23559900 14 18125720334027059016
238 59 17974810044201157477
2748010 2 18411142432694737892
335352 9 18266180517586357661
34934 24 18339076124785442190
350125 39 18410013199893474864
5104073 3 18411421682883697321
59755656 215 18411708695117601070
7364860 26 18197499738511449776
7832392 63 18196089065498837710
9709674 26 18341059535755148455

> <PUBCHEM_SHAPE_MULTIPOLES>
446.95
8.36
3.58
0.69
2.79
0.69
0
-2.07
0.49
-1.07
-0.2
0.04
-0.11
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1017.043

> <PUBCHEM_SHAPE_VOLUME>
232.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI