ContaminantDB: Showing structure for CHEM045739: Naphtalenedicarboxaldehyd

96400
  -OEChem-09292108263D

22 23  0     0  0  0  0  0  0999 V2000
   -2.7205    2.6034    0.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -2.6032   -0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    0.7045   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -0.7043    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584    1.3882   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -1.3880    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    0.6927   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -0.6927    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    1.3881   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -1.3882    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993    0.6924   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -0.6929    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117    1.4457   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119   -1.4457    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603    2.4718   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604   -2.4717    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    2.4710   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -2.4711    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    1.2331   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396   -1.2338    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893    0.9354   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   -0.9354    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96400

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.42
14 0.42
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.06
22 0.06
5 -0.15
6 -0.15
7 0.09
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings
6 3 4 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0001789000000001

> <PUBCHEM_MMFF94_ENERGY>
44.0553

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412260649211361384
10967382 1 18193838132941284224
11132069 177 18337386054953954304
11206711 2 18336267945679852550
12382932 28 18340765953597615008
12491281 212 18335990778729653256
13140716 1 18336824191489992194
13380535 21 18338526239642377036
13380535 76 18268988687658634911
14178342 30 18336813226570380354
14325111 11 18409730660134087956
15442244 35 18265048046690898674
15775835 57 18261118409334110892
15906896 17 18201430338504622053
16945 1 18411138034679797252
18186145 218 18052819152366482325
193761 8 18410012139009899655
20510252 161 18270964656014259824
20871998 184 18273497900808475879
21501502 16 18335139795579379052
21524375 3 18118122468355818625
2334 1 18408886269336620166
23388829 49 18192432098008354317
23402539 116 18266447887990941758
23463225 33 18334857208216701236
23552423 10 18259985993909041750
23559900 14 18270961216716198126
25610 137 18191871347141647767
2748010 2 18410575084842440142
3312278 4 18413392020974922560
5104073 3 18409163308229397424
528886 8 18337948978989904792
6333449 129 18410571760516738373
69090 78 18338232661806678225
74978 22 18339080393576752524
7832392 63 18338234860624211940
81228 2 18261392312325663969

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.45
2.43
0.62
1.61
0
0
0
0
-2.1
0
0.01
0
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.657

> <PUBCHEM_SHAPE_VOLUME>
149.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045739: Naphtalenedicarboxaldehyd

Structure for CHEM045739: Naphtalenedicarboxaldehyd