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125
  -OEChem-09042100143D

17 17  0     0  0  0  0  0  0999 V2000
   -3.0999    0.0000    0.7991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -0.0004    0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    0.0000   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -1.2080   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    1.2081   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581   -0.0001   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -1.2079   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952    1.2082   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.0002    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -2.1557   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    2.1557   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896    0.8798   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -0.8828   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222   -2.1557    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    2.1524    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    0.7026    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486   -0.9207    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
125

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.15
11 0.15
14 0.15
15 0.15
16 0.4
17 0.45
2 -0.53
3 -0.14
4 -0.15
5 -0.15
6 0.42
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000007D00000001

> <PUBCHEM_MMFF94_ENERGY>
20.8205

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410293609702192549
10857977 72 18259981591488357809
14325111 11 18411416241170694885
15310529 11 16732974323863377076
16945 1 18410568487704082190
21040471 1 18194962065742562396
23235685 24 18412258450040042420
23402655 69 18123447425129616077
23552423 10 18044659685456679078
2748010 2 18050842230649151566
29004967 10 18260831475226996833
5084963 1 18270671082183020373

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.76
1.29
0.7
0.76
0
-0.02
0
-0.63
-0.28
0.06
0.24
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
358.034

> <PUBCHEM_SHAPE_VOLUME>
100.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0xab8493c8>