ContaminantDB: Showing structure for CHEM045337: L-α-methylbenzylamine

75818
  -OEChem-10101916183D

20 20  0     1  0  0  0  0  0999 V2000
    2.4157   -0.9262    0.7556 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575    0.2974    0.2622 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2804    0.1372    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    0.7053   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    1.2269    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -1.1025   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    1.0770    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -1.2525   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -0.1627   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    1.0813    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -0.0587   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    0.8612   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    1.6410   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550    2.1988    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -1.9668   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832   -1.1325    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.7632    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991    1.9256    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -2.2165   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577   -0.2791   -0.2131 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>
75818

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <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>
1

> <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>
0001282A00000001

> <PUBCHEM_MMFF94_ENERGY>
17.632

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18340211902652861684
15310529 11 17748828535603354973
16714656 1 18343026613817893013
16945 1 18202002127221163177
18185500 45 18336260244840420170
20645464 45 17346588690745089442
21040471 1 18199751345172432273
23552423 10 18334294232245952578
2748010 2 17910383223884082983
29004967 10 16008748013279989772
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>
366.109

> <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 CHEM045337: L-α-methylbenzylamine

Structure for CHEM045337: L-α-methylbenzylamine