ContaminantDB: Showing structure for CHEM046388: 1,3,5-trinitronaphthalene

16721
  -OEChem-10111915093D

24 25  0     0  0  0  0  0  0999 V2000
   -3.6505    1.7241   -0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9999    3.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281   -0.5359   -0.0009 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6793   -1.9852   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -3.7548    0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9009   -2.9473    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285    1.9953   -0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1064   -0.8085   -0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6567   -2.7859    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7784    0.0386    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017    1.1467    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    0.9228   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    0.2627    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461   -1.2611    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -1.4652    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -0.3754   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761    1.5608    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105    2.6507    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -2.1842    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    3.3972   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -0.5464   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    1.7709    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131    3.6600    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  CHG  6   1  -1   3  -1   5  -1   7   1   8   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
16721

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.52
12 0.13
13 0.13
14 -0.15
15 0.13
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.52
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 0.91
8 0.91
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
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
6 10 11 12 14 15 17 rings
6 10 11 13 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000415100000001

> <PUBCHEM_MMFF94_ENERGY>
98.1661

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.096

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122344846457554306
10693767 8 17625237729657854583
10967382 1 18122343471597800130
1100329 8 18411417284842700632
11578080 2 17130412713212554811
11680986 33 18340760554655152568
116883 192 18340487892824680927
12553582 1 17906173210630189379
13140716 1 18339645645416282609
138480 1 16825306611627579109
14178342 30 18338218471303414944
14790565 3 17979652143007795240
15042514 8 18336827472951027370
15442244 35 18410292549040527242
16945 1 18338516477139761988
193761 8 18338517563666202628
19591789 44 18050569534448657951
20028762 73 18273492356654816199
20510252 161 17911514303590634864
20511035 2 18130215038898192916
20645476 183 18043556948281785174
20645477 70 16391257444528513847
20711985 365 18338233872549722743
20905425 154 18125167284115199180
21421861 104 18116706511789920626
21501502 16 18337112388090793524
21524375 3 18116155472033978985
23184049 29 18338514273963678142
2334 1 17906453577489097652
23402539 116 18126552432369026300
23558518 356 18189053260126806720
23559900 14 18270681958032055702
238 59 17393283691283590805
2748010 2 18194127308683599869
3084891 72 18123746448703919656
3091708 16 9057852110792539025
335352 9 18410573972350958717
34934 24 18336259047172266240
350125 39 18337961189397356385
352729 6 18411421687537242879
43471831 8 17761212120123348584
54173680 148 18410293639782833352
589210 1 18338234989304412784
7364860 26 17980764058431692874
74978 22 18410291419501246516
81228 2 18116993497452277649
9709674 26 18343302561335412710

> <PUBCHEM_SHAPE_MULTIPOLES>
340.85
5.12
4.12
0.57
1.6
0.27
0
1.36
0
-2.4
0
0.03
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.94

> <PUBCHEM_SHAPE_VOLUME>
182.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046388: 1,3,5-trinitronaphthalene

Structure for CHEM046388: 1,3,5-trinitronaphthalene