ContaminantDB: Showing structure for CHEM007998: Bromocyclen

15583
  -OEChem-10091909203D

20 21  0     1  0  0  0  0  0999 V2000
    3.9077    0.4113    1.2691 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    0.3880   -2.6963 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965    0.8391    2.1625 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    0.6139   -1.2376 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    2.7499   -0.4910 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   -2.6560   -1.4571 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -2.3737    1.5742 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    0.1473   -0.9955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8180    0.3327    0.9730 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3906    0.5943   -0.0321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9760    0.9615   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535    0.6795    1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925   -1.2473   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -1.1368    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -0.3037    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    1.6047   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -0.0210    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    1.6917    1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -0.3450   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -1.3196    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15583

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
11 0.58
15 0.23
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.14
7 -0.14
8 0.43
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
7 8 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00003CDF00000001

> <PUBCHEM_MMFF94_ENERGY>
63.6899

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 17758435076127452195
12423570 1 16108162848360364589
13024252 1 16950828246344852224
14817 1 15163941673067622358
15557651 10 17055221412267385325
15852999 172 18336547118638858559
16945 1 18187088321400393272
21524375 3 17977074904757674948
22112679 90 17683000847299228819
22344851 341 17688863142809146585
23419403 2 16840192272554318219
2748010 2 17842876353427663118
369184 2 18341877603003280160
5084963 1 17916569969360119460

> <PUBCHEM_SHAPE_MULTIPOLES>
325.85
3.55
2.44
2.32
4.19
0.81
0.38
-0.74
-1.55
-1.15
0.24
-0.59
0.15
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.624

> <PUBCHEM_SHAPE_VOLUME>
204.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007998: Bromocyclen

Structure for CHEM007998: Bromocyclen