ContaminantDB: Showing structure for CHEM009018: Agent 741

90614
  -OEChem-10091909433D

10 10  0     0  0  0  0  0  0999 V2000
   -2.1012   -1.0431    0.0006 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0010    1.1499   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    1.0416    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -1.1408   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    0.0246   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0892    0.6681    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252   -0.0392   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674   -0.6611   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    2.0287    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376   -1.3003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
90614

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.52
10 0.15
2 -0.52
3 0.3
4 -0.57
5 0.96
6 -0.71
7 0.27
8 0.37
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
4 3 4 5 7 cation
5 3 4 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>
3

> <PUBCHEM_CONFORMER_ID>
000161F600000001

> <PUBCHEM_MMFF94_ENERGY>
10.6381

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18411419518309797984
21040471 1 18410574037033937062
23552423 10 18260835860531277686
24536 1 18339063930850887021
29004967 10 18410858746015591722
5460574 1 9295297135499382434

> <PUBCHEM_SHAPE_MULTIPOLES>
132.97
2.94
1.21
0.54
0.51
0
0
0.02
0
0.13
0
-0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
274.984

> <PUBCHEM_SHAPE_VOLUME>
76.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009018: Agent 741

Structure for CHEM009018: Agent 741