ContaminantDB: Showing structure for CHEM063857: Benzenemethanamine, 3-methyl-

66015
  -OEChem-10201907573D

20 20  0     0  0  0  0  0  0999 V2000
   -2.9993   -0.6609    0.7130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    0.0385   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -0.5254    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485   -0.9186   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731   -0.3814   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    1.3889   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    0.8251    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.7823    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493   -1.5485    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -1.9717   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    0.4029   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965   -1.2697   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    2.1448   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    1.1444    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968    2.8338    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -2.4903    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484   -1.7400   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691   -1.2161    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790   -1.4640    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -0.9366    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  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
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66015

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.99
10 0.15
13 0.15
14 0.15
15 0.15
19 0.36
2 -0.14
20 0.36
3 -0.14
4 -0.15
5 0.41
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 2 3 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000101DF00000001

> <PUBCHEM_MMFF94_ENERGY>
18.2125

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18267569252559759530
12423570 1 17972017387165903196
14128692 85 18337678516404169758
16945 1 18267295602834185364
18185500 45 18199456834890714206
20871998 184 17913761726684653526
20871998 22 18199476475892690574
21040471 1 17618498130942543836
23552423 10 18188773829897426694
241688 4 18265893558142274664
2748010 2 18268135488179122884
29004967 10 18335136531140607041

> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
3.51
1.72
0.7
1.29
0.49
-0.01
-1.67
-0.44
-0.72
-0.05
0.2
-0.05
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
367.103

> <PUBCHEM_SHAPE_VOLUME>
104.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM063857: Benzenemethanamine, 3-methyl-

Structure for CHEM063857: Benzenemethanamine, 3-methyl-