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1110
  -OEChem-10042218553D

14 13  0     0  0  0  0  0  0999 V2000
    2.8998   -0.8740    0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946    0.8812    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    1.2670   -0.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -1.2651   -0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -0.5438    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    0.5341   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    0.0626   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199   -0.0620    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -1.1857   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -1.1642    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    1.1567   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    1.1747    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.4688    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    0.4818    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1110

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
13 0.5
14 0.5
2 -0.65
3 -0.57
4 -0.57
5 0.06
6 0.06
7 0.66
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 7 anion
3 2 4 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0000045600000001

> <PUBCHEM_MMFF94_ENERGY>
5.1317

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.564

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410574002336608164
12932764 1 17385997360458373475
14325111 11 18410574010952916416
14390081 3 18341328972064869001
19973954 147 18410014368119428041
23552423 10 18260830422907385134
29004967 10 16558755619720695826
3248919 1 17274830142168174567
5460574 1 9295291642183417858

> <PUBCHEM_SHAPE_MULTIPOLES>
141.16
4.43
1.15
0.56
0
0
0
0
-0.01
0
0
0
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
265.946

> <PUBCHEM_SHAPE_VOLUME>
86.9

> <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:0xa61c3f08>