ContaminantDB: Showing structure for CHEM046259: 2,3,6-trinitrophenol

3013916
  -OEChem-10111915043D

19 19  0     0  0  0  0  0  0999 V2000
   -1.3143    1.9530   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    2.0587    1.0979 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8204    2.0589   -1.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627   -1.1931   -1.0978 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0628   -1.1929    1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -0.1274    1.0972 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6986   -0.1296   -1.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    1.5869    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4682   -1.0857   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0990   -0.2117   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5621    0.4680   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -0.8323   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.6807   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -0.4069    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   -1.9198    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -1.7071    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718   -2.9393    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536   -2.5646    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    2.6098   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  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 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  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>
3013916

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 0.91
11 0.13
12 0.13
13 0.08
14 0.13
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>
5

> <PUBCHEM_CONFORMER_ID>
002DFD1C00000001

> <PUBCHEM_MMFF94_ENERGY>
59.9393

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.069

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18264206915916046709
11680986 33 18337953505933037522
12382932 28 18194673997917277609
12423570 1 12385395469404337144
12524768 44 18339924921454237359
13140716 1 18338516451486243579
13380535 21 18193008237885644563
13380535 76 18196644314364686394
13380536 305 18336837454227942430
13922767 16 18411128122048278491
14181834 199 18339908424616599086
14911166 2 18409731733580714599
161256 15 18410009940081849548
16945 1 18410573950934566311
18186145 218 18408322198713395311
193761 8 18050568735542822182
20511035 2 18266459991214030510
20645477 70 18412819210114355983
21029758 27 18188781547932714462
21501502 16 18267020754955329487
2334 1 18122062267383779943
23402539 116 18198894817304470534
23419403 2 15610934875186654498
23552423 10 18189335851905959358
23557571 272 15123792873077969363
2748010 2 18265618873466797119
5084963 1 18131068203875600251
63268167 104 18341612680788278177
7364860 26 18201439228960538144

> <PUBCHEM_SHAPE_MULTIPOLES>
273.24
4.98
2.19
0.94
2.48
0.66
0
-0.72
0
-1.27
0
-0.15
0.1
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
582.465

> <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 CHEM046259: 2,3,6-trinitrophenol

Structure for CHEM046259: 2,3,6-trinitrophenol