ContaminantDB: Showing structure for CHEM015214: 2,4,6-Trinitroresorcinol

6721
  -OEChem-10091910503D

20 20  0     0  0  0  0  0  0999 V2000
   -2.3918   -1.2250    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -1.2242    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -3.2690   -0.0011 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0981   -3.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    2.8342   -0.0007 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3864    2.8336    0.0010 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5117    0.9497    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    0.9489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -2.6657   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4288    1.5813   -0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4292    1.5807    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.2409    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    0.8517   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    0.8514   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -0.5432    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.5490   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    2.6365   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932   -2.0626   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810   -0.7016   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  6   3  -1   5  -1   6  -1   9   1  10   1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
6721

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 0.91
11 0.91
12 0.13
13 0.13
14 0.13
15 0.08
16 0.08
17 -0.15
18 0.15
19 0.45
2 -0.53
20 0.45
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 donor
1 2 donor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 acceptor
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
11

> <PUBCHEM_CONFORMER_ID>
00001A4100000001

> <PUBCHEM_MMFF94_ENERGY>
73.1595

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.144

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338235946987161461
10411042 1 17257934789399650119
10967382 1 17834113039632580069
13140716 1 18410573942212367121
13380535 76 18410852161593304449
14648413 74 18192435164841915457
16945 1 18410855451538305159
193761 8 18410856559645519047
19591789 44 18410866455244757858
19868273 325 17472979978866685118
20510252 161 18198909303796513432
20645477 70 18190735329004194213
20871998 184 17695919103998292646
21501502 16 18410852170183239045
2334 1 18410855494488023593
23402539 116 17983288523970072831
241688 4 16897646784222005346
2748010 2 18409454682335500285
3071541 12 18051415067438264684
3071541 158 17541104160140041556
352729 6 18338516459833012937
54173680 148 17977384167987888610
7364860 26 18195245503529863733
81228 2 17834679670325501608

> <PUBCHEM_SHAPE_MULTIPOLES>
287.95
4.15
3.79
0.55
0
1.92
0
-2.74
0
0
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.565

> <PUBCHEM_SHAPE_VOLUME>
157.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015214: 2,4,6-Trinitroresorcinol

Structure for CHEM015214: 2,4,6-Trinitroresorcinol