ContaminantDB: Showing structure for CHEM046373: 1,2-dinitronaphthalene

612684
  -OEChem-10111915083D

22 23  0     0  0  0  0  0  0999 V2000
    1.2741    2.1975   -1.0975 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2744    2.1974    1.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -0.6023   -1.0980 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2556   -0.6016    1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    1.6570    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6539   -0.6500   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9881    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583   -1.0675    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.7629    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -2.1895    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    1.3499   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730   -2.0368    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    1.1971   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303   -3.1947    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434    2.3651   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -2.9239    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164   -2.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8618    2.0729   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598   -0.1948   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  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 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  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   3  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
612684

> <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 3 acceptor
1 3 anion
1 4 acceptor
6 7 8 12 14 15 16 rings
6 7 8 9 10 11 13 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>
0009594C00000001

> <PUBCHEM_MMFF94_ENERGY>
59.21

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.787

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18269295520269915710
10967382 1 18338797806345956487
11132069 177 18338792308423846826
11206711 2 18409165489671941119
12382932 28 18195521502391701731
12423570 1 10750331286872130922
13132413 78 18338798914146903740
13140716 1 18338797943869462339
13172582 1 18337383855513993338
13221675 6 18410576158843064615
13380535 21 18049737496293683563
14144814 61 18409165480929064411
14993402 34 18335707113214042190
15536298 74 18271525402501680361
16945 1 18410856542834726599
17804303 29 18411982459583633499
193761 8 18050567640362870599
20511035 2 18268147754384096142
20588541 1 18265897964725862143
21501502 16 18267021841792701183
2334 1 18050286174229432039
23402539 116 18270391699177630246
23419403 2 16041877471166861275
23463225 33 18189894219150595770
23552423 10 18262518212211322911
23559900 14 18343308029530420046
2748010 2 18193839473240326871
3071541 158 18335704927017724741
528886 8 18338513041255537651
53812653 166 18341605975927695307
63268167 104 18266460902052812099
7364860 26 18200314458350694920

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
5.14
2.34
0.82
0.75
0.36
0
-0.15
0
-0.29
0
-0.51
0.19
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.298

> <PUBCHEM_SHAPE_VOLUME>
160.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046373: 1,2-dinitronaphthalene

Structure for CHEM046373: 1,2-dinitronaphthalene