ECMDB: Showing structure for #

135
  -OEChem-09232115533D

16 16  0     0  0  0  0  0  0999 V2000
    3.4587   -0.0255   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -1.1936   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471    1.0736   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916    0.0354    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    1.2330    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120   -1.1828    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979   -0.0057    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828   -1.2034    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    0.0566    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    2.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -2.1383    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    2.1523   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -2.1552    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872    0.8900   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652   -1.1683   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.63
11 0.15
12 0.15
13 0.15
14 0.15
15 0.45
16 0.5
2 -0.65
3 -0.57
4 0.09
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 10 anion
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000008700000001

> <PUBCHEM_MMFF94_ENERGY>
26.4346

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411127065296439266
12032990 46 18411990160797858662
12897270 3 18411417297716728037
14325111 11 18410574011106027136
16945 1 18410573942259904388
193761 8 17545884192768768068
20201158 50 18409165489429315055
21040471 1 18338517572424760384
23235685 24 18410288103807411080
23402655 69 18268695127293280949
23552423 10 18333452062073073487
2748010 2 18266740375231910300
29004967 10 18408608045528839954
5084963 1 18270964655966546417
528886 8 18411412886811688857

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
4.18
1.43
0.59
0.22
0.01
0
-0.01
0
0.14
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.264

> <PUBCHEM_SHAPE_VOLUME>
106.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xb083e61c>