ContaminantDB: Showing structure for CHEM006066: 2-HYDROXY-4-METHOXYBENZALDEHYDE

69600
  -OEChem-10181902123D

19 19  0     0  0  0  0  0  0999 V2000
   -2.8394   -0.6292    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -1.7817    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    0.1946    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -0.2486    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    0.5311   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -0.8238   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -1.2137   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    1.1062    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    1.4960   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377    0.9600    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179    0.4091   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849   -2.2694    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318    1.9071    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    2.5559   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    2.0508    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009   -0.0733   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596    1.0166   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606    1.0166    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -1.3860   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69600

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.42
11 0.28
12 0.15
13 0.15
14 0.15
15 0.06
19 0.45
2 -0.53
3 -0.57
4 0.08
5 0.09
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
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>
5

> <PUBCHEM_CONFORMER_ID>
00010FE000000001

> <PUBCHEM_MMFF94_ENERGY>
37.3753

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334577974859718589
11062470 55 17312820489527422109
11471102 20 18410288095264936453
12032990 46 18410582811335832546
12897270 3 18410856572567025980
13380535 76 18409729577428010419
14325111 11 18338799017189143329
161256 15 18339084765853349646
16945 1 18410575119022940709
193761 8 17906170646513322308
20201158 50 18407759244201191027
20588541 1 18408606984656151907
20645476 183 17678755650590839190
20645477 70 18339355254794723919
21040471 1 18266740366541605924
21501502 16 18195248819139270688
23235685 24 18336540603083578761
23402655 69 18268696252753943613
23463225 33 18334572434720957544
23552423 10 18189620444997258826
2748010 2 18265893545025134196
29004967 10 18334018315014607609
528886 8 18411695517102973139
53655031 270 18412826867355079856
53812653 166 18343297102046922536
63268167 104 18412829066726397681

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.91
1.54
0.59
1.59
0.2
0
-0.46
0
-0.41
0
0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.109

> <PUBCHEM_SHAPE_VOLUME>
117.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006066: 2-HYDROXY-4-METHOXYBENZALDEHYDE

Structure for CHEM006066: 2-HYDROXY-4-METHOXYBENZALDEHYDE