ContaminantDB: Showing structure for CHEM026977: N-Methylphenethylamine

11503
  -OEChem-10012103103D

23 23  0     0  0  0  0  0  0999 V2000
    3.3484   -0.0131   -0.2825 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -0.0301   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   -0.0212    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -0.0125   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162   -1.2121   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980    1.2035   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333   -1.1958    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    1.2200    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058    0.0410    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827    0.0202    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181   -0.9132   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    0.8338   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233   -0.9061    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083    0.8616    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    0.7954   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206   -2.1661   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883    2.1451   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   -2.1298    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207    2.1668    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    0.9528    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226    0.0344    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079   -0.8300    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    0.0331    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11503

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 -0.15
15 0.36
16 0.15
17 0.15
18 0.15
19 0.15
2 0.14
23 0.15
3 0.27
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 4 5 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00002CEF00000001

> <PUBCHEM_MMFF94_ENERGY>
16.4355

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342179989880342673
12251169 10 18409730677203044436
12932764 1 17632855330761250230
13024252 1 14562528466686894861
14325111 11 18340771455355593574
15219456 202 17916876715976991734
20645464 45 17989211438357957095
20871998 184 18200882880261386671
21119208 17 10735879473809250120
23402539 116 18271798030615752021
23552423 10 17683259314531994749
2748010 2 17976560316420330357
369184 2 18341895182051169399
75552 356 18408888455401172771

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
6.32
1.21
0.84
7.14
0.01
-0.02
0.07
1.96
-1.03
0.02
0.25
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
400.014

> <PUBCHEM_SHAPE_VOLUME>
118.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026977: N-Methylphenethylamine

Structure for CHEM026977: N-Methylphenethylamine