ContaminantDB: Showing structure for CHEM046442: 2,3,4-trinitrophenol

13878536
  -OEChem-10111915103D

19 19  0     0  0  0  0  0  0999 V2000
   -2.7319   -1.9548    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    2.2217    1.0980 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6608    2.2233   -1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305    1.1951    1.0982 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6318    1.1960   -1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817   -0.1540   -1.0967 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1800   -0.1564    1.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257    1.6380   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1852    0.7920    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5995   -0.3182    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2056    0.2462   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272   -0.1650   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -0.7026   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376   -1.5249   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -2.0625   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -2.4737   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036   -2.8142   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -3.5365    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -2.9273    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  6   2  -1   4  -1   6  -1   8   1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
13878536

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 0.91
11 0.13
12 0.13
13 0.13
14 0.08
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.45
2 -0.52
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 0.91
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00D3C50800000001

> <PUBCHEM_MMFF94_ENERGY>
59.0995

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.069

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18338790135592271402
11206711 2 18337388339702788111
12382932 28 18339354171924648282
12423570 1 8338669049824750803
12524768 44 18125725586645279527
13140716 1 18411136969470165401
13172582 1 18337110072813056440
13380535 220 18336272352395516836
161256 15 17979076303308106502
16945 1 18338517426274708932
193761 8 18122343755070851463
20588541 1 18338510820577948087
21501502 16 18265901447907363933
22802520 49 17916037767283428766
2334 1 18266457804959502252
23419403 2 15895790910366257175
23493267 7 17388272147111132984
23552423 10 17612590429175509718
23559900 14 18271533014439386614
2748010 2 18267015231616551525
5084963 1 18129387162202804283
528886 8 18339077090535872986
53812653 166 18342168955924788707
63268167 104 18196924479550438525
7364860 26 17768255961331685272

> <PUBCHEM_SHAPE_MULTIPOLES>
273.24
3.95
2.62
0.94
0.81
0.14
0
-0.07
0
-0.68
0
0.16
-0.42
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
582.85

> <PUBCHEM_SHAPE_VOLUME>
151.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046442: 2,3,4-trinitrophenol

Structure for CHEM046442: 2,3,4-trinitrophenol