ContaminantDB: Showing structure for CHEM010429: 1,4-Cyclohexanediamine, cis-

18374
  -OEChem-10091910043D

22 22  0     0  0  0  0  0  0999 V2000
    2.8464    0.0002    0.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -0.0002   -0.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    0.0060   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -0.0060    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    1.2676    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486   -1.2614    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487    1.2611   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -1.2674   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082    0.0068   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092   -0.0088    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.1625   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426    1.3425    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538   -1.3365    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -2.1527   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245    2.1529    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525    1.3363   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -1.3424   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   -2.1618    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    0.8184   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155   -0.8142   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122    0.0060   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917    0.8606    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  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
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18374

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.99
19 0.36
2 -0.99
20 0.36
21 0.36
22 0.36
3 0.27
4 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
000047C600000001

> <PUBCHEM_MMFF94_ENERGY>
-5.6009

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410859862622614558
18185500 45 18410572907125358783
20096714 4 18339364166176304763
21040471 1 18338238287717827415
23235685 24 18410853261104984196
23402655 69 18195227942337564581
23552423 10 18044938115195737518
29004967 10 18260276239008478521
5084963 1 18272370879698702480

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
3.08
1.45
0.64
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
295.686

> <PUBCHEM_SHAPE_VOLUME>
94

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010429: 1,4-Cyclohexanediamine, cis-

Structure for CHEM010429: 1,4-Cyclohexanediamine, cis-