SynCED: Showing structure for CHEM016761: Mecamylamine

4032
  -OEChem-09292113363D

33 34  0     1  0  0  0  0  0999 V2000
    1.7076    0.1042    0.8890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    0.9604    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261    0.2794   -0.1867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6893   -0.1376   -0.1710 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2381   -1.0976   -0.7556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0737   -0.7165   -1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -1.3788    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015   -2.0319    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    1.3195    1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    2.2692   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045    1.0343   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -0.6046    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054    0.2475   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -1.5965   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227   -1.5832   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    0.0052   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -2.0596    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -1.1597    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670   -2.1657    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -3.0304   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    0.4886    2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648    2.1423    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    1.6421    1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970    3.0284   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    2.1268   -1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    2.6895   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    1.9445   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    0.4255   -1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    1.3448   -2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -0.4092    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -1.5398   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.8898    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.0249   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4032

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
12 0.27
3 0.27
30 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
3 2 9 10 hydrophobe
7 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00000FC000000004

> <PUBCHEM_MMFF94_ENERGY>
61.7664

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17975677412276877952
11129358 1 9463457676544163237
12423570 1 16041205635223507787
13024252 1 13623808263725882730
137420 1 15689573261244164479
14817 1 13014173755105928717
15076042 46 18411706478160225282
15557651 10 15765890083938931507
16945 1 18052223285836075159
21040471 1 18122915217612699236
21922407 69 17750255723171077176
23419403 2 15046610566685196111
241688 4 17688595965641472651
2748010 2 18266169728617849927
369184 2 17274809273191297082
5084963 1 18125737694036377885
68250623 7 17241332507095284743

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
2.48
2.06
1.39
1.8
0.25
0.07
-0.31
0.32
-0.72
0.04
-0.12
0.26
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
502.674

> <PUBCHEM_SHAPE_VOLUME>
143.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM016761: Mecamylamine

Structure for CHEM016761: Mecamylamine

Structure