ContaminantDB: Showing structure for CHEM044418: tetrahydro-4-methylphthalic anhydride

118131
  -OEChem-10101915463D

22 23  0     1  0  0  0  0  0999 V2000
    2.3510    0.3967    0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775    2.5276   -0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611   -1.9035    0.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202    0.0705    0.3445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0168   -1.2830   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738    1.1423   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -1.8128    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    0.5764   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857   -0.7197    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298    0.5491    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.3176   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -0.8612    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -0.0804    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -1.1664   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -2.0296   -0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    1.9845    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    1.5328   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -2.5987   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -2.2664    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766   -0.1847    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504    1.4954    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487    0.7033   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118131

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.3
11 0.71
12 0.71
2 -0.57
3 -0.57
6 0.14
7 0.14
8 -0.12
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001CD7300000001

> <PUBCHEM_MMFF94_ENERGY>
5.2038

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18189052006012394962
11471102 20 18337667521483161685
12423570 1 12327956835782337832
12524768 44 18261951954937820399
13380535 21 18264222467913497255
13380535 76 18265608969234938546
14325111 11 18411138052350322329
14648413 74 18336549416403793729
14993402 34 18340492157679531671
15775835 57 18409455807849170365
16945 1 18410574019516464270
17990270 104 18411136960954122338
193761 8 18266460003982829258
19973954 147 18338800121174989067
20871998 22 18054230929871108286
21040471 1 18266742578449847816
21501502 16 18339076124289563567
23402655 69 18341602699632676117
23463225 33 18193276295316152154
23552423 10 18337390568579570927
23559900 14 18198641006971996420
241688 4 18122908616453498938
2748010 2 17835237848696857471
5084963 1 18201997690514717315
528886 8 18411133653823769979
53812653 166 18342452681791559480
63268167 104 18410296899800180737
7364860 26 18343584074961443480

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.21
2.13
0.61
2.36
0.25
0
0.13
-0.07
-1.02
0.06
0.09
-0.02
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
491.862

> <PUBCHEM_SHAPE_VOLUME>
128.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044418: tetrahydro-4-methylphthalic anhydride

Structure for CHEM044418: tetrahydro-4-methylphthalic anhydride