31374
  -OEChem-04252406373D

 15 14  0     0  0  0  0  0  0999 V2000
    1.2663    1.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -0.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059    1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -1.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658   -2.1856    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046   -1.4493   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -1.4490    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    1.0203   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760    2.0394   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    1.0203    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -0.8087   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -1.6851    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -1.6852   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31374

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.66
3 0.57
4 0.3
5 0.3
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00007A8E00000001

> <PUBCHEM_MMFF94_ENERGY>
11.8023

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18266741285928468293
16714656 1 9149158871998858058
20096714 4 9366806086093779679
21015797 1 18410855417215431590
21040471 1 9294472506047377831
24536 1 9295014500839323339
29004967 10 10374995589771288221

> <PUBCHEM_SHAPE_MULTIPOLES>
112.63
2.18
1.55
0.59
0
0.15
0
-0.01
0
-0.14
0
-0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
199.391

> <PUBCHEM_SHAPE_VOLUME>
75.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$