ContaminantDB: Showing structure for CHEM046374: 1,4-dinitronaphthalene

81336
  -OEChem-10111915093D

22 23  0     0  0  0  0  0  0999 V2000
    3.3662    1.9277   -0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3662    1.9277   -0.0005 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4737   -0.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -0.2649   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188    0.8019   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8189    0.8019   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7077   -0.4929   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076   -0.4929    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    0.7321   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944    0.7321    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -1.7179   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944   -1.7180    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    1.9397    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    1.9398    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958   -2.9256   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   -2.9257    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -1.9157   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -1.9158    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    2.9052    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957    2.9052    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -3.8689   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   -3.8690    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  CHG  4   1  -1   2  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
81336

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.52
10 0.13
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.52
20 0.15
21 0.15
22 0.15
3 -0.52
4 -0.52
5 0.91
6 0.91
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
6 7 8 11 12 15 16 rings
6 7 8 9 10 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
00013DB800000001

> <PUBCHEM_MMFF94_ENERGY>
84.3103

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.787

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575067488588422
11471102 20 18121776128315036237
11680986 33 18336838480609328587
13140716 1 18410009914396507138
13380535 76 18410571786128572359
13897977 150 18265331707816389005
14790565 3 18338537281835620229
15309172 13 18410865343127751393
16945 1 18410855464423246017
193761 8 18410575084668970791
19591789 44 18410859862470179362
20510252 161 18127134288557351720
20588541 1 18410295800124976980
20645476 183 17969241077756587654
20645477 70 18120929509015318701
2334 1 18338799038827516618
23419403 2 17100566177908516182
23463225 33 18334852788684784794
23559900 14 18271530884093500532
241688 4 16897646784201094715
2748010 2 18410303505307173879
3071541 12 18195812860019445493
43471831 8 18336543828672706963
528886 8 18411131454879603224
54173680 148 18121500425452676370
7364860 26 18052537668752084839
81228 2 17904753736844518235
84936 182 18058160635720669369

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
4.49
3.25
0.58
0
1.72
0
-2.49
0
0
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.635

> <PUBCHEM_SHAPE_VOLUME>
158.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046374: 1,4-dinitronaphthalene

Structure for CHEM046374: 1,4-dinitronaphthalene