ContaminantDB: Showing structure for CHEM046429: 1,2,3,4,5,6-hexanitronaphthalene

54366927
  -OEChem-10111915093D

30 31  0     0  0  0  0  0  0999 V2000
    0.5371   -2.9712   -1.0932 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5300   -2.9682    1.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388    3.2377    1.0980 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3383    3.2377   -1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -1.7859    1.0939 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0059   -1.7796   -1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650   -2.6406   -1.0988 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7657   -2.6406    1.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302    0.4284    1.0958 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2285    0.4288   -1.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    1.0467    1.0965 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8062    1.0514   -1.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -2.4155    0.0029 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0686    2.7057    0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7081   -1.2655   -0.0024 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4238   -2.1509   -0.0011 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.6330    0.3838   -0.0014 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2063    1.0724   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5933    0.0647    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    1.3406    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   -1.0845   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    1.4294    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -0.0245    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049   -0.9775   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071    0.2770   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880    2.4898    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    1.1279    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    2.3825    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    3.4918    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    3.2901    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 18  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
M  CHG  8   1  -1   3  -1   5  -1   7  -1   9  -1  11  -1  13   1  14   1
M  CHG  4  15   1  16   1  17   1  18   1
M  END
> <PUBCHEM_COMPOUND_CID>
54366927

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.52
10 -0.52
11 -0.52
12 -0.52
13 0.91
14 0.91
15 0.91
16 0.91
17 0.91
18 0.91
2 -0.52
21 0.13
22 0.13
23 0.13
24 0.13
25 0.13
26 -0.15
27 0.13
28 -0.15
29 0.15
3 -0.52
30 0.15
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 1 anion
1 10 acceptor
1 11 acceptor
1 11 anion
1 12 acceptor
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
1 9 acceptor
1 9 anion
6 19 20 21 22 24 25 rings
6 19 20 23 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
033D92CF00000001

> <PUBCHEM_MMFF94_ENERGY>
130.5492

> <PUBCHEM_FEATURE_SELFOVERLAP>
102.048

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15600609997962832997
10616163 171 18411422846788087709
10967382 1 18410855442990646528
1100329 8 18266743656624276617
11578080 2 17024292051493753230
12553582 1 18337952401841638201
12788726 201 18271802402565898865
13140716 1 18338519758826826081
13583140 156 17022895731597751265
14178342 30 18411408502209729824
14223421 5 18412545426854223380
14790565 3 18120672475896259820
15042514 8 18265053715810482562
16752209 62 18265321996742332426
16945 1 18338517443755174023
19591789 44 18194409896062036941
20510252 161 18270683206997490832
20905425 154 18341335569393001254
21267235 1 18266468795896974199
22182313 1 18269854119369205534
2334 1 18122625221884862945
23402539 116 18339915039108840908
23558518 356 18335992960736725753
23559900 14 18343023320232273652
23566358 2 18341332184763736348
238 59 17177393436239457893
2748010 2 18266740379880130045
335352 9 18410856594221451220
34934 24 18410568509073442984
350125 39 18194691362892437937
352729 6 18338242681474892837
5104073 3 18338519612492457673
58051976 378 18412542128498746804
59755656 215 18342464707547072580
9709674 26 18342177743596590404

> <PUBCHEM_SHAPE_MULTIPOLES>
475.91
7.23
3.95
1
3.05
0.25
0
-1.48
0.01
-1.62
0
-0.08
0.2
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1053.979

> <PUBCHEM_SHAPE_VOLUME>
255

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046429: 1,2,3,4,5,6-hexanitronaphthalene

Structure for CHEM046429: 1,2,3,4,5,6-hexanitronaphthalene