Showing structure for FDB004013 (alpha-Amino-beta-hydroxybutyric acid)

205
  -OEChem-09292113223D

17 16  0     1  0  0  0  0  0999 V2000
   -1.7106   -1.1847    0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -1.6811    0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214    0.1505   -0.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    1.8669    0.5743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    0.1880    0.2043 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0664    0.4488    0.7285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5255    0.5514   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -0.3398   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    0.1699    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    0.7709    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    1.6097   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518    0.3376   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -0.0531   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076    2.0515    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745    2.4357    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070   -1.4093    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641   -2.1843   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
205

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
4
19
13
11
15
12
21
16
1
14
22
10
6
23
5
18
20
3
7
2
17
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
14 0.36
15 0.36
16 0.4
17 0.5
2 -0.65
3 -0.57
4 -0.99
5 0.28
6 0.33
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
000000CD00000008

> <PUBCHEM_MMFF94_ENERGY>
6.7234

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.585

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14742860278748308017
18185500 45 18270121205962491394
21040471 1 17751616811345107861
24536 1 18193275195867535578
29004967 10 18272373078769385426
5943 1 14016913490613803873

> <PUBCHEM_SHAPE_MULTIPOLES>
142.05
2.2
1.48
0.98
0
0.04
-0.2
-0.32
-0.58
0.15
0.3
-0.22
0.18
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
265.499

> <PUBCHEM_SHAPE_VOLUME>
88.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI