ContaminantDB: Showing structure for CHEM046401: 1,2,5,8-tetranitronaphthalene

125508662
  -OEChem-10111915083D

26 27  0     0  0  0  0  0  0999 V2000
    2.7687   -0.9895    1.1026 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7698   -0.9978   -1.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -3.1380   -1.1028 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9982   -3.1377    1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135    1.2924    1.0963 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2135    1.2862   -1.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    2.3421    1.0955 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2261    2.3394   -1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   -0.6456    0.0034 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5677   -2.7118   -0.0028 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7314    0.9290   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6692    2.1103   -0.0021 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1881   -0.3186    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    0.5828    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    0.1887   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386   -1.7004    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888    0.0756    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521    1.5646   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286    1.9645   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    2.4508   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   -2.1867    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -1.3003    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    2.6940   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424    3.5260   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -3.2554    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -1.6971    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  CHG  8   1  -1   3  -1   5  -1   7  -1   9   1  10   1  11   1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
125508662

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.52
10 0.91
11 0.91
12 0.91
15 0.13
16 0.13
17 0.13
18 0.13
19 -0.15
2 -0.52
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
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>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 acceptor
1 7 anion
1 8 acceptor
6 13 14 15 18 19 20 rings
6 13 14 16 17 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
077B1C3600000001

> <PUBCHEM_MMFF94_ENERGY>
97.981

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.415

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17690280405145862695
10863032 1 18342177820737280853
10967382 1 18338517443559988705
1100329 8 18409729534610135034
12553582 1 18266744567035432683
13140716 1 18410574002368276507
13583140 156 16733529585957675065
14178342 30 18268420420404222377
14790565 3 18267043673027921676
15042514 8 17616815873725548419
16752209 62 18050558839985209753
16945 1 18338517413521500451
18186145 218 18410860953650166717
19591789 44 18337962284571994147
20510252 161 17911525603517455521
20645477 70 18337102381080751165
20739085 24 18190482505190384521
21501502 16 18338230582578114415
22182313 1 18267880547262343142
2334 1 18266458887364854023
23419403 2 17467406270936685155
23558518 356 18263646345406668603
23559900 14 18342748412339426902
2748010 2 18338524152193345167
3091708 16 9189031527234922683
335352 9 18338797797370796543
350125 39 18121507018723308945
58807428 26 18337378426902133112
7364860 26 18341612555891367566
81228 2 16826432515813564979
84936 182 18131911563643781089

> <PUBCHEM_SHAPE_MULTIPOLES>
385.87
5.71
3.64
0.93
2.51
1.69
0
-3.49
0
-1.37
0
-0.25
0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
853.214

> <PUBCHEM_SHAPE_VOLUME>
206.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046401: 1,2,5,8-tetranitronaphthalene

Structure for CHEM046401: 1,2,5,8-tetranitronaphthalene