ContaminantDB: Showing structure for CHEM046411: 1,3,5,8-tetranitronaphthalene

101282917
  -OEChem-10111915093D

26 27  0     0  0  0  0  0  0999 V2000
    2.7116   -1.9847   -1.1000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7151   -1.9835    1.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    0.7002    1.1000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5915    0.6970   -1.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    2.7393   -1.0978 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9315    2.7404    1.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -2.2169   -0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2860   -3.8502    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613   -1.7458   -0.0016 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0040    0.8321    0.0014 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3701    2.5248   -0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5671   -2.6275    0.0009 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5794    0.1976   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659    0.6373   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -1.1802    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    1.1486   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    2.0150   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -0.3136    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -1.6785    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877   -2.1111    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    2.5136   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    2.9461   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361    0.0151    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -3.1730    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    3.2568   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053    4.0138   -0.0011 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 19  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 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  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>
101282917

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <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 -0.15
19 0.13
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>
0609746500000001

> <PUBCHEM_MMFF94_ENERGY>
94.3507

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.414

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18050287265251494918
104564 63 18339084894581049076
10693767 8 17048213954460379815
10967382 1 17834114147786896453
1100329 8 18122340181790079610
116883 192 18340493377634704191
12553582 1 18193561287987122835
13140716 1 17906450278959502473
138480 1 16176788217804210593
14178342 30 18338785780559100824
14223421 5 18341330075892270752
14790565 3 17692270542630193388
15042514 8 18409725132606026344
16945 1 18338517555202758148
193761 8 18410575080399799109
19591789 44 18122918529443804563
20028762 73 18129659678848244671
20510252 161 18198343059877567104
20645477 70 17619061072596648871
20739085 24 17689465709483858600
20905425 154 18340773723177674718
21421861 104 18187359947816907611
21501502 16 18408886200743854434
22182313 1 18202285801569523294
23184049 29 18409726253271009794
2334 1 18410573950807673444
23419403 2 15384051690108337441
23557571 272 18272365348414126850
23558518 356 18334013869665888746
23559900 14 18271534101066125556
23566358 2 18411984637153080631
238 59 16755456300220613583
2748010 2 18339085869470118428
283562 15 18194407925078639408
352729 6 18123187905355379987
589210 1 18410294700613336212
5939293 188 17691404534987609034
6438718 38 17989205941337823679
6443956 14 17905047302597408703
7364860 26 16971678598875078417
81228 2 18335427914807394777

> <PUBCHEM_SHAPE_MULTIPOLES>
385.87
5.23
4.48
0.84
0.55
0.48
0
-1.59
0
-3.31
0
0.32
0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.65

> <PUBCHEM_SHAPE_VOLUME>
206.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046411: 1,3,5,8-tetranitronaphthalene

Structure for CHEM046411: 1,3,5,8-tetranitronaphthalene