ContaminantDB: Showing structure for CHEM008054: Naphthalic anhydride

6693
  -OEChem-10091909213D

21 23  0     0  0  0  0  0  0999 V2000
   -2.4162   -0.0001    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122   -2.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123    2.2534   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -0.0001    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -1.2052    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    1.2053    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785   -1.2247   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    1.2248    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -2.4212   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    2.4212   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   -1.2011    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    1.2011   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -2.4275   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659   -1.2523   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    1.2524    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468   -3.3716   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470    3.3717   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -3.3711   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    3.3711   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 16  1  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6693

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.3
10 -0.15
11 -0.15
12 0.63
13 0.63
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 -0.57
6 0.09
7 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
6 1 4 6 7 12 13 rings
6 4 5 6 8 10 14 rings
6 4 5 7 9 11 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00001A2500000001

> <PUBCHEM_MMFF94_ENERGY>
54.5373

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18050286972750113445
11680986 33 18340200800199188306
12382932 28 18195238923798306618
12423570 1 11397436795463695098
13140716 1 18410854317978071898
14790565 3 17615711947530859333
16945 1 18410573985225297669
193761 8 18410856564029702407
20510252 161 17983580985441854992
20511035 2 18129367242149376878
20588541 1 18052819139713370518
21501502 16 18410293613981335559
2334 1 18410855494730545248
23402539 116 17623563563815722414
23419403 2 16322223137761184899
23552423 10 18408605880844256166
23559900 14 18198913509782702390
2748010 2 18411136935336968150
2897 32 18265615566257277916
528886 8 17906728107530025635
589210 1 18410012134830989893
66348 1 18410573993846887310
7364860 26 18341895194972955520

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
3.49
3.39
0.6
0.71
0
0
0
0
-0.29
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
668.479

> <PUBCHEM_SHAPE_VOLUME>
149.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008054: Naphthalic anhydride

Structure for CHEM008054: Naphthalic anhydride