ContaminantDB: Showing structure for CHEM021787: 5-Aminopentanoic acid

138
  -OEChem-09032120403D

19 18  0     0  0  0  0  0  0999 V2000
    3.2957   -0.7928   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505    1.2737    0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849   -0.2163    0.0491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736    0.2901   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -0.4443    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -0.6680   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198    0.5025   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372    0.0551    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249    0.8972   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    0.9894    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622   -1.0392    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775   -1.1515   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -1.2883    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903   -1.3194   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020    1.0708   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    1.2237    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534    0.4527    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -0.7279    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505   -0.3116    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
16
19
25
7
27
26
3
14
8
30
24
4
5
23
12
18
11
21
15
28
20
10
13
6
9
22
17
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
17 0.36
18 0.36
19 0.5
2 -0.57
3 -0.99
6 0.06
7 0.27
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000008A00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.445

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18342176665707465905
12932764 1 17385712608527247435
14325111 11 18410855477592913071
14390081 3 18410291419532830065
3248919 1 17132124545247678967
5460574 1 9439403532062000527

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
6.26
0.95
0.58
2.99
0.14
0
-0.16
-0.08
-0.48
0
0.03
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
265.824

> <PUBCHEM_SHAPE_VOLUME>
95.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM021787: 5-Aminopentanoic acid

Structure for CHEM021787: 5-Aminopentanoic acid