ContaminantDB: Showing structure for CHEM044670: butane-1,4-disulfonic acid

119022
  -OEChem-09292112103D

22 21  0     0  0  0  0  0  0999 V2000
    3.3895    0.1266   -0.0112 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -0.1264   -0.0150 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031   -1.2142    0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045    1.2101    0.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040    0.9237    1.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.6974   -1.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112   -0.9502    1.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -0.6680   -1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    0.3455    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -0.3449    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143   -0.6688   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    0.6693   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    0.9859    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    1.0054   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -0.9871    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -1.0030   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -1.3125    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649   -1.2936   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    1.3128   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    1.2945    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -1.6462    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708    1.6223    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  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
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119022

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
8
2
11
12
4
9
3
7
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 1.38
11 0.11
12 0.11
2 1.38
21 0.5
22 0.5
3 -0.68
4 -0.68
5 -0.65
6 -0.65
7 -0.65
8 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 3 5 6 anion
4 2 4 7 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001D0EE00000001

> <PUBCHEM_MMFF94_ENERGY>
4.7528

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.707

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18059861679340524527
11062470 55 18187085044298109309
12932764 1 18059853960867581702
18186145 218 16950282909962582436
190213 19 18113615698709975450
20279233 1 17632297852474714839
20645477 70 18059293137039523759
22485316 2 17989483017698375671
22959321 105 17168145680271814239
23402539 116 18131343090493707252
23402655 69 18059858346208805296

> <PUBCHEM_SHAPE_MULTIPOLES>
219.44
9.75
1.07
1.01
0
0
-0.09
0
-0.01
0
0.09
0
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
391.628

> <PUBCHEM_SHAPE_VOLUME>
142

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044670: butane-1,4-disulfonic acid

Structure for CHEM044670: butane-1,4-disulfonic acid