ContaminantDB: Showing structure for CHEM040772: Vanillylamine

70966
  -OEChem-09042100303D

22 22  0     0  0  0  0  0  0999 V2000
    2.0585   -1.2232    0.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    1.5095    0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929   -0.6579    0.7877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345    0.0933   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -0.8064   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253   -0.4108   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -0.3347   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    1.4646   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    1.0365    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043    1.9362   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -2.6071   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -1.8603   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    0.3084   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161   -1.3308   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157    2.1760   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756    3.0070    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    0.1947    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -1.3418    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -2.8490   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -2.9334    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669   -3.1676    0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    2.4808    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70966

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
3
10
7
6
4
11
8
9
12
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.28
12 0.15
15 0.15
16 0.15
17 0.36
18 0.36
2 -0.53
22 0.45
3 -0.99
4 -0.14
5 -0.15
6 0.41
7 0.08
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
6 4 5 7 8 9 10 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>
3

> <PUBCHEM_CONFORMER_ID>
0001153600000005

> <PUBCHEM_MMFF94_ENERGY>
33.4532

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17823126998689522501
161256 15 18411704261783072804
16945 1 18339354283509466669
193761 8 18267300920061953908
20201158 50 18261388996595061083
20645477 70 18410845565310028495
20871998 184 17697024851908396774
20871998 22 18270124482996489390
21040471 1 17618217746787319100
23552423 10 18262801757103742564
241688 4 18192429662799100088
2748010 2 18338506431111017148
29004967 10 18334293218802306953
528862 383 18337101358319274330

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
3.79
2.33
0.68
2.04
0.32
0.01
1.35
0.48
-1.55
0.04
0.24
0.05
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.198

> <PUBCHEM_SHAPE_VOLUME>
121.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM040772: Vanillylamine

Structure for CHEM040772: Vanillylamine