ContaminantDB: Showing structure for CHEM046258: 3,4,5-trinitrophenol

15346089
  -OEChem-10111915043D

19 19  0     0  0  0  0  0  0999 V2000
   -0.0014   -3.7765    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    2.4026   -1.0974 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0014    2.4021    1.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897    0.6466    1.0975 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9902    0.6451   -1.0978 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9901    0.6443   -1.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905    0.6437    1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    1.8021    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4594    0.3571    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4598    0.3561   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0002    0.3743   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.3228    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -0.3234   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -1.7176    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -1.7184   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -2.4154    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455   -2.2701    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -2.2651   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -4.0927   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  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 10  1  0  0  0  0
  6  9  2  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  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
M  CHG  6   2  -1   4  -1   5  -1   8   1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
15346089

> <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 -0.15
15 -0.15
16 0.08
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 5 anion
1 6 acceptor
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>
4

> <PUBCHEM_CONFORMER_ID>
00EA29A900000001

> <PUBCHEM_MMFF94_ENERGY>
58.3954

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.069

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18193835070730206247
12423570 1 17268907975352727351
13140716 1 18410573942213107667
13172582 1 18408885165377154928
13380535 220 17975138948042865668
14617773 55 17627504935276526185
161256 15 18051139090056466871
16945 1 18410856559640101377
20645476 183 17968668219303415558
21501502 16 17690562987674905429
22802520 49 18058470788615670430
2334 1 18410855494488614743
23419403 2 16097334402536130753
23493267 7 17603876541769162640
23552423 10 17977951180938005079
241688 4 16895389486829445867
2748010 2 18410583880756763806
589210 1 17690279730207736584
7364860 26 17909824336695813274
81228 2 17978508959666984194

> <PUBCHEM_SHAPE_MULTIPOLES>
273.24
3.61
3.13
0.94
0
2.02
0
-1.37
0
0
0
0
-0.48
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
582.162

> <PUBCHEM_SHAPE_VOLUME>
152.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046258: 3,4,5-trinitrophenol

Structure for CHEM046258: 3,4,5-trinitrophenol