Showing structure for FDB030390 (3,5-dimethoxyphenol)

10383
  -OEChem-10201915523D

21 21  0     0  0  0  0  0  0999 V2000
   -1.7543   -1.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -0.1263   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636    2.9124    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880   -0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    0.0992    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -0.9764    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    0.5617   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    1.4061   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    1.6374   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475   -1.4871   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477   -1.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043   -2.0142    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    0.7980   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    2.2444   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -2.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420   -0.9532   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -0.9531    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -2.0089   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -2.0086    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427   -1.4795   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    2.8896    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10383

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.28
11 0.28
12 0.15
13 0.15
14 0.15
2 -0.36
21 0.45
3 -0.53
4 0.08
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000288F00000002

> <PUBCHEM_MMFF94_ENERGY>
44.2397

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17401486447258024565
12423570 1 16244599519442516713
12716758 59 18124872353011172778
13380535 76 17836921205193742550
161256 15 18341329015178020272
16945 1 18266740186279683972
19021347 4 17763183535950841529
193761 8 18410856568377988868
20645477 70 17832977627007154159
20871998 184 18201435835714861014
20871998 22 18341337781053433502
21040471 1 17978510828161938848
23552423 10 18259989266827160598
23559900 14 17767405683211156878
241688 4 18410293631224697065
2748010 2 18339353175381426637
81228 2 18336831896366071369

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.92
2.49
0.59
0.97
1.41
0
-2.9
0
-0.97
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.517

> <PUBCHEM_SHAPE_VOLUME>
121.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI