ContaminantDB: Showing structure for CHEM017067: 1,3-Dinitronaphthalene

11818
  -OEChem-10091912093D

22 23  0     0  0  0  0  0  0999 V2000
   -0.0929    3.3767   -0.0010 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9632    2.6075   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978   -1.6758   -0.0018 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8540    0.5043    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    2.4285   -0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1220   -0.5148   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0779   -0.0229    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180   -1.3226    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245    1.0926    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -1.4685    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -0.3491    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    0.9291    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746    0.1233    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   -2.4379   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075   -0.9960   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   -2.2742   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -2.4745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202    1.7941    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    1.0157    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -3.4467   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873   -0.8739   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -3.1452   -0.0006 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 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  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>
11818

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.52
10 -0.15
11 0.13
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 13 14 15 16 rings
6 7 8 9 10 11 12 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>
00002E2A00000001

> <PUBCHEM_MMFF94_ENERGY>
68.9701

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.787

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18050286161064728141
10967382 1 18266459991108191046
11471102 20 18410005533619457807
11680986 33 18193280925554433682
116883 192 17981327789615689607
12032990 46 18411142389745565062
12553582 1 18338518530139625115
13140716 1 18194399115836718114
13380535 76 17904476655598213274
14251717 144 18339073912450133927
14648413 74 18191588755483989915
14790565 3 18265905842013245116
15042514 8 17544758924132843658
15442244 35 18340772546520016361
15490181 7 17473556118807142710
15490181 8 17618492624889084562
16945 1 18410856589741717762
193761 8 17834396005200709030
19591789 44 17257100792090735842
20510252 161 18125998257313326666
20645477 70 18264197188316748551
20871998 184 17913199863236573870
21267235 1 18339371755463157731
21501502 16 17904768778316114090
221490 88 18263931106181203299
2334 1 17834396000720833098
23402539 116 18270387305204670166
23419403 2 17825916352742146028
23463225 33 18410576141304473358
23557571 272 17912929383782472206
23559900 14 16758597047155707174
2748010 2 18195800778477012478
3071541 12 18339083812133531692
3071541 158 18333448733515786317
3071541 250 18411149021353996118
3091708 16 9213757366274313608
34934 24 18338787914814948599
54173680 148 17689997839020358730
7364860 26 18267867357396502513
7832392 63 18340767053256831659
81228 2 17978239261468831192
84936 182 17986674981192584865

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
5
3.19
0.58
2.53
2.45
0
-2.74
0
-0.64
0
-0.06
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
653.888

> <PUBCHEM_SHAPE_VOLUME>
159.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017067: 1,3-Dinitronaphthalene

Structure for CHEM017067: 1,3-Dinitronaphthalene