ContaminantDB: Showing structure for CHEM015262: 2,6-Naphthalenedicarboxylic acid, dimethyl ester

61225
  -OEChem-10091912243D

30 31  0     0  0  0  0  0  0999 V2000
    4.7830   -0.6944   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7830    0.6946   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370    1.5544    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371   -1.5542    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    0.6819    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -0.6823   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    1.0179   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -1.0181   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -1.6702   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    1.6701   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    0.0232    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -0.0232    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   -1.3183   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    1.3183   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    0.3880    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381   -0.3879    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858   -0.4064   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1858    0.4067   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    2.0675   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -2.0676   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -2.7251   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428    2.7249   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904   -2.1225   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902    2.1226   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4564    0.1533   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274   -1.3559   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567    0.1530    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4568   -0.1526    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4564   -0.1530   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7275    1.3562   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61225

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
3
8
10
2
4
7
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 -0.15
11 0.09
12 0.09
13 -0.15
14 -0.15
15 0.63
16 0.63
17 0.28
18 0.28
19 0.15
2 -0.43
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.57
4 -0.57
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 5 6 7 9 11 13 rings
6 5 6 8 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000EF2900000001

> <PUBCHEM_MMFF94_ENERGY>
57.668

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18411135844684306717
11471102 20 18411417306607336469
11578080 2 16880182304714511783
12011746 2 18410575076073144447
12236239 1 18410574002331320373
12403259 415 18336535067388166788
13214271 11 18412544327833186775
13288520 33 18412827971372612932
13533116 47 14117528597797979966
13862211 1 18410851079462363214
15048467 5 17917996049374600561
15196674 1 18410855507372802049
17834076 25 16370727019373197625
18522853 276 18413108346579297921
200 152 18130785659699835697
20645477 70 18271526381807361527
21267235 1 18410582772723272930
21709351 56 18261667160246809165
23402539 116 18341888614977777735
23402655 69 18342172242144352309
23557571 272 17385722443923273693
23559900 14 18340203089812714304
26918003 58 18040720268527722491
2871803 45 18335700511828150542
335352 9 18410573998036353471
34934 24 18410006620678791127
350125 39 18410293610156464356
351380 180 18410573998579659072
3545911 37 18409449167961502007
4072396 5 18336253579283480586
4214541 1 18410856529649300257
42788 4 18410856563971699621
4340502 62 16805606958351338411
4463277 17 18410575093253253865
474229 33 18411418418935638606
4990 188 17988650683496756158
5104073 3 18410856598294496192
542803 24 17095243622300798183
59755656 215 18339366271174939094
59755656 520 17313101964578545051
69090 78 18201717375258518782

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
12.19
1.59
0.6
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
751.794

> <PUBCHEM_SHAPE_VOLUME>
191.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015262: 2,6-Naphthalenedicarboxylic acid, dimethyl ester

Structure for CHEM015262: 2,6-Naphthalenedicarboxylic acid, dimethyl ester