ContaminantDB: Showing structure for CHEM043612: Benzoic acid, 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)-

407912
  -OEChem-10101915113D

37 40  0     0  0  0  0  0  0999 V2000
    5.1305    1.6129   -0.0167 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4160   -2.9829   -0.0005 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    5.3097   -0.2076 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -5.2124   -0.1637 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    0.1194   -2.9400 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907    0.5303    2.4338 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099    0.4901   -3.0141 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9226    0.6962   -0.3219 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -0.3539   -0.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923    4.3148   -0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -5.0403   -0.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    1.4073    2.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967   -0.8416    2.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304   -0.0082   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677    1.1425   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -1.2615   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    0.1641   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396    0.9078   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -1.4594   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    2.4758   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384    0.2553    0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -2.4610   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572    1.9628   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    0.2359   -1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630   -2.6921   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    3.5349   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047    3.2782   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204   -3.7027   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234    0.4191    0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -3.9111   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765    0.3998   -1.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924    0.4914   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.1785    2.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370    2.7009   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610   -2.3504   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928    3.9489   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583    1.3609    3.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 24  1  0  0  0  0
  6 29  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 27  1  0  0  0  0
 10 36  1  0  0  0  0
 11 30  2  0  0  0  0
 12 33  1  0  0  0  0
 12 37  1  0  0  0  0
 13 33  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 23  2  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 34  1  0  0  0  0
 21 29  1  0  0  0  0
 21 33  1  0  0  0  0
 22 28  2  0  0  0  0
 22 35  1  0  0  0  0
 23 27  1  0  0  0  0
 24 31  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
407912

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.11
10 -0.53
11 -0.57
12 -0.65
13 -0.57
14 -0.06
15 0.03
17 0.03
18 0.08
19 0.08
2 -0.11
20 -0.15
21 0.09
22 -0.15
23 0.11
24 0.18
25 0.12
26 0.11
27 0.08
28 0.12
29 0.18
3 -0.11
30 0.54
31 0.18
32 0.18
33 0.63
34 0.15
35 0.15
36 0.45
37 0.5
4 -0.11
5 -0.18
6 -0.18
7 -0.18
8 -0.18
9 -0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 hydrophobe
1 10 donor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 9 acceptor
3 12 13 33 anion
6 15 18 20 23 26 27 rings
6 16 19 22 25 28 30 rings
6 17 21 24 29 31 32 rings
6 9 14 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
0006396800000002

> <PUBCHEM_MMFF94_ENERGY>
111.315

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.162

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18045529609496975516
10411042 1 17906451030727219134
1100329 8 18411134745342127182
11582403 64 17100260737240620949
11621639 254 17549302179890416678
11640471 11 17631474348241182761
11725454 13 17460003336778092205
11763715 3 17475542489595203703
12156800 1 16751228656584203539
12236239 1 17775282742660663269
12553582 1 18123196701469949542
12655364 131 18201716237793643394
12788726 201 16821919024966318963
13009979 54 17632007542655668519
13140716 1 18196371653262650168
13583140 156 17604981697121388832
1361 2 18410289207556263339
13690498 29 16975350400887944822
13911987 19 18262245391847617126
15219462 58 17832754219871611329
15274700 242 13720069012533359819
15324884 4 17748825220146948965
15927050 60 18267867357813916438
17138139 8 17557963307448013367
1813 80 17913777119552166982
19319366 153 18202005464779998107
19930381 70 18409162199732247365
20101258 96 17763468314258569150
20511986 3 17632571635139345681
20600515 1 15338823236856345675
20642791 105 17836918272221722592
20739085 24 18266199252582141640
23419403 2 17968110672233969723
23559900 14 18336826403588293963
350125 39 17689439703709452012
3886686 26 17477450542355650640
469060 322 18053374401564991450
474 4 18342178911675129633
50150288 127 17343808120861084979
5309563 4 18121783820385627095
57527295 17 17608353663434927831
59755656 520 17982474863848724072
6004065 56 18337103467312032963
70251023 43 18051129194378308046

> <PUBCHEM_SHAPE_MULTIPOLES>
681.03
8.45
6.76
2.09
4.12
2.56
0.18
-2.66
-0.72
-8.12
-0.4
3.56
-0.4
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1428.478

> <PUBCHEM_SHAPE_VOLUME>
400.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043612: Benzoic acid, 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)-

Structure for CHEM043612: Benzoic acid, 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)-