Bovine Metabolome Database: Showing structure for BMDB0002017 (1-Phenylethylamine)

7408
  -OEChem-09032120143D

20 20  0     1  0  0  0  0  0999 V2000
    2.4162   -0.9262    0.7551 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    0.2974    0.2622 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2804    0.1369    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    0.7057   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    1.2268    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -1.1028   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    1.0771    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401   -1.2525   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -0.1625   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    1.0811    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941   -0.0581   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    0.8618   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    1.6414   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549    2.1987    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -1.9672   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841   -1.1329    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190   -0.7629    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.9259    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -2.2164   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577   -0.2788   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7408

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.99
14 0.15
15 0.15
16 0.36
17 0.36
18 0.15
19 0.15
2 0.41
20 0.15
3 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00001CF000000002

> <PUBCHEM_MMFF94_ENERGY>
17.6317

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18340211902652861684
15310529 11 17748828535603354973
16714656 1 18343026613817893013
16945 1 18202002127215888425
18185500 45 18336260244840420170
20645464 45 17346588690745089442
21040471 1 18199751345172432273
23552423 10 18334294232245952586
2748010 2 17910383223884082975
29004967 10 16008748013274708524
369184 2 18201709661191046659
5084963 1 18187357692900781400

> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
3.63
1.37
0.83
0.93
0.05
0.08
-0.02
0.29
-0.37
-0.03
0.42
-0.02
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
366.127

> <PUBCHEM_SHAPE_VOLUME>
105.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0002017 (1-Phenylethylamine)

Structure for BMDB0002017 (1-Phenylethylamine)