ContaminantDB: Showing structure for CHEM015946: Ox-MX

5284489
  -OEChem-10091911093D

15 14  0     0  0  0  0  0  0999 V2000
   -1.6376   -1.7149   -1.6323 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557   -1.8605    1.2857 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3218    2.1931    0.0942 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000    1.3433    1.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832    0.1966   -0.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    1.5748   -1.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -1.5487    0.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    0.0581   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -1.3890   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327    0.5017    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428    1.0567   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   -0.4111    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   -2.0930   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132    2.0158    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -0.3874   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284489

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
7
9
4
3
10
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.29
10 0.15
11 0.71
12 0.71
14 0.5
15 0.5
2 -0.29
3 -0.14
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 -0.12
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 4 6 11 anion
3 5 7 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050A28900000001

> <PUBCHEM_MMFF94_ENERGY>
28.5955

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.56

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337389456430812086
12423570 1 9025462898871853187
12524768 44 18198627631641235806
14713566 1 17985239938108026399
14817 1 10683972453322442899
161256 15 18122073258173065168
16945 1 18263627627675097807
20082192 1 17632024151225435446
20645476 183 17679043511941364718
20871998 184 18272382974390073983
21061003 4 17541667556949149681
23552423 10 18265887145634554956
2748010 2 18412543249643330044
5084963 1 18338790101053301745

> <PUBCHEM_SHAPE_MULTIPOLES>
229.09
3.51
2.36
1.22
1.7
0.62
-0.09
-0.94
-0.22
-0.34
0.11
-1.02
-0.27
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.063

> <PUBCHEM_SHAPE_VOLUME>
144

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015946: Ox-MX

Structure for CHEM015946: Ox-MX