ContaminantDB: Showing structure for CHEM011274: 1,4-Cyclohexanedimethanamine

68315
  -OEChem-10091910113D

22 22  0     0  0  0  0  0  0999 V2000
   -3.4432   -0.0007   -1.0834 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -0.0006   -1.0831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    0.0001    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    0.0004    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    1.2082    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    1.2083    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -1.2079    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -1.2078    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    0.0001    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863    0.0001    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    2.1561    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283    2.1564    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -2.1559    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292   -2.1557    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.8733    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666    0.8741    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592    0.8803    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657   -0.8700    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109   -0.8181   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109    0.8160   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944   -0.8703   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615    0.0053   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68315

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.99
10 0.41
11 0.15
12 0.15
13 0.15
14 0.15
19 0.36
2 -0.99
20 0.36
21 0.36
22 0.36
3 -0.14
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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>
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>
00010ADB00000001

> <PUBCHEM_MMFF94_ENERGY>
18.4807

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16370725919993458109
11206711 2 18337952294541438901
11769659 78 15770053917209002494
12032990 46 18341339967149504795
12138202 97 17676206896559226691
12897270 3 18410573976566797825
14325111 11 18409167705489865736
14911166 2 18410573998036353222
14993402 34 18410855473013063871
15310529 11 16660358181944474480
16945 1 18410575084663079186
20645476 183 17604440698993834066
21040471 1 18409164441309485130
21293036 1 18408605880812581724
23235685 24 18408039610896906865
23402655 69 18194100960082996101
23552423 10 18044659938833037976
2748010 2 18122343755028627688
29004967 10 18334577932163045737
5084963 1 18131914857719711673

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
4.85
1.21
0.85
0
0
-0.17
0
-1.62
0
0.15
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.016

> <PUBCHEM_SHAPE_VOLUME>
111.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011274: 1,4-Cyclohexanedimethanamine

Structure for CHEM011274: 1,4-Cyclohexanedimethanamine