T3DB: Showing structure for T3D4834: Metenamine

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4101
  -OEChem-09042102123D

22 24  0     0  0  0  0  0  0999 V2000
    0.9809    1.0052   -0.5408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120    0.6720    0.9908 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -1.1141    0.6817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -0.5631   -1.1318 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675    1.6411    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916   -0.1065    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607    0.4327   -1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607   -0.4327    1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916    0.1066   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -1.6411   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    2.0890    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    2.4802   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    0.2900    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -0.5866   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -0.0315   -2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    1.2361   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617   -1.1589    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -0.0458    2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    0.9004   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -0.6038    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -2.1664   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -2.4028   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  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 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
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4101

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.81
10 0.54
2 -0.81
3 -0.81
4 -0.81
5 0.54
6 0.54
7 0.54
8 0.54
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 cation
1 2 cation
1 3 cation
1 4 cation
6 1 2 3 5 6 8 rings
6 1 2 4 5 7 9 rings
6 1 3 4 6 7 10 rings
6 2 3 4 8 9 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>
0000100500000001

> <PUBCHEM_MMFF94_ENERGY>
35.8183

> <PUBCHEM_FEATURE_SELFOVERLAP>
54.777

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13849639177315808843
13024252 1 15300054211531447382
137420 1 13466182104747606017
16945 1 12697291544642800121
29004967 10 11828936890746551812
5084963 1 8389920688229757057

> <PUBCHEM_SHAPE_MULTIPOLES>
185.87
1.48
1.48
1.48
0.12
0.03
-0.05
-0.1
-0.1
-0.02
0.15
-0.09
0.07
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.983

> <PUBCHEM_SHAPE_VOLUME>
98.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D4834: Metenamine

Structure for T3D4834: Metenamine