ContaminantDB: Showing structure for CHEM010542: Bisphenol A diglycidyl ether

6822
  -OEChem-10091910043D

23 24  0     0  0  0  0  0  0999 V2000
    2.9653    1.5993   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -3.0022    0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9469   -2.8431    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -0.6864   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   -2.3219   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6917    1.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -0.1101   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -0.9000   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939    1.8590    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    1.0452    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730   -0.3359   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452    2.0870    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    0.1173   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    0.7039   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    2.9405    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -0.9962   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718    3.1722    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    2.0962    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101   -0.4005   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839    1.3170   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    0.0954   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    0.0954    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
6822

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 0.16
15 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.52
20 0.15
3 -0.52
4 -0.62
5 0.91
7 0.31
8 0.13
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
6 4 6 7 12 13 14 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00001AA600000001

> <PUBCHEM_MMFF94_ENERGY>
60.3363

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.661

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18129663139647977465
10967382 1 18410856529585600485
13140716 1 18050853509217596121
13380535 76 18408882927794048185
14614273 12 18261105236653914989
14648413 74 17976259028395772033
15042514 8 18264490770220645850
15309172 13 18410582798561928105
15536298 74 18200029521899018262
16945 1 18338516459907119301
17990270 104 18049156662186138587
193761 8 17834395622769291108
19591789 44 18410860949302529662
20510252 161 18272091655406694296
20645476 183 17896899826962028612
20645477 70 18191297175135118293
20871998 184 18193566776933909787
21501502 16 18196368118135124889
21524375 3 18343018908509381500
2334 1 18338797818882614313
23402539 116 18270671094909796981
23463225 33 18262232227571835512
23552423 10 18194401078895202357
23559900 14 16323145318996788246
241688 4 16753529384296079257
2748010 2 18337397023978642421
305870 269 18337107865242174536
3071541 12 18051697641921315372
3071541 158 17613159572366127692
3071541 37 18263649467568025837
352729 6 18338239395824664540
43471831 8 18408601439969586386
528886 8 18410849971281647257
53812653 166 18342737407736941672
54173680 148 18049442840062594874
7364860 26 18124313804992969862
81228 2 17762044841304528898

> <PUBCHEM_SHAPE_MULTIPOLES>
281.12
4.83
2.96
0.59
1.61
2.37
0
-2.47
0
0.31
0
-0.01
-0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.928

> <PUBCHEM_SHAPE_VOLUME>
152

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010542: Bisphenol A diglycidyl ether

Structure for CHEM010542: Bisphenol A diglycidyl ether