10795
  -OEChem-09042102363D

 16 15  0     0  0  0  0  0  0999 V2000
   -0.7147    0.7476   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530   -0.3880   -0.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -0.3239    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -1.6475   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    0.8124    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    0.7993    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -0.1926    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -1.7246   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307   -1.7692    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -2.4897    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663    1.7900   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630    0.7184    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723    0.0514   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    1.0064    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    1.6497   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154    0.6510   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10795

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
2
3
7
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.56
5 0.28
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 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>
00002A2B00000001

> <PUBCHEM_MMFF94_ENERGY>
14.9013

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.187

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9365142516490199730
16714656 1 18337957890909809343
20096714 4 18337952294493628112
21040471 1 18410293596880678600
23552449 1 18196931299679066208
5943 1 13698446570304629795

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
2.56
1.43
0.62
0.58
0.5
-0.02
-1.08
-0.05
-0.47
0.03
-0.01
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
191.899

> <PUBCHEM_SHAPE_VOLUME>
75.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$