8820
  -OEChem-10091913533D

 12 11  0     0  0  0  0  0  0999 V2000
   -0.3800    1.2779    0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -0.6073   -0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048    0.1293   -0.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    0.2967   -0.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387   -0.9167    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    0.0573    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384   -0.2372   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -1.5442    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475   -1.5692   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -1.6200   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296   -0.1665   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534   -0.1678    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8820

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.37
11 0.36
12 0.36
2 -0.42
3 -0.73
4 -0.56
5 0.26
6 0.57
7 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000227400000001

> <PUBCHEM_MMFF94_ENERGY>
6.3564

> <PUBCHEM_FEATURE_SELFOVERLAP>
21.809

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18338508750382606170
11062470 55 17676205771087416565
14390081 3 18343017783154233352
16714656 1 18343582953663755950
20096714 4 18338518521913148226
29004967 10 18334583442469027203
5460574 1 9295289443170841730

> <PUBCHEM_SHAPE_MULTIPOLES>
123.24
3.88
0.96
0.56
0.01
0.1
0
0.22
-0.05
-0.02
0
0.03
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
227.873

> <PUBCHEM_SHAPE_VOLUME>
75.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$