ContaminantDB: Showing structure for CHEM004624: ALCOHOL, DENATURED FORMULA 23A

90579
  -OEChem-10191920053D

16 16  0     0  0  0  0  0  0999 V2000
    0.7002   -1.8323   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636   -1.7655    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -0.4807    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    0.5599   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -0.6343   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -0.6071    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    1.7814   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205    0.6144    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    1.8088   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    0.5554    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    2.7213   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068    0.6425    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    2.7597   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248    1.5392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -1.7152   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390   -2.5116    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90579

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
13

> <PUBCHEM_CONFORMER_ID>
000161D300000001

> <PUBCHEM_MMFF94_ENERGY>
25.5816

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11613042212065556336
16945 1 18338517434806653732
18185500 45 18409729581817539909
193761 8 17185594616214237701
20871998 184 18273216430031689478
21040471 1 18194402190927916992
23552423 10 18260269667940559084
241688 4 18338515369122537561
2748010 2 18266735972927511093
369184 2 18343579633812356640
5084963 1 18129666425207696738

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3.05
1.99
0.59
1.41
0.1
0
0.35
0
-0.69
0
-0.02
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.763

> <PUBCHEM_SHAPE_VOLUME>
104.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004624: ALCOHOL, DENATURED FORMULA 23A

Structure for CHEM004624: ALCOHOL, DENATURED FORMULA 23A