71438766
  -OEChem-03252301343D

 28 30  0     1  0  0  0  0  0999 V2000
    1.9392   -1.0745   -0.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -0.8739    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -0.1967    0.2056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3531   -0.3316   -1.1287 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4034    0.1125    0.5110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3763    1.3887    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    1.2236    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    1.0027   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332   -2.3282    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0867    2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -0.0642   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025    1.0548   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101   -0.7071    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543   -0.9481   -1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010    2.3594    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595    1.3085    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    1.9127    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525    1.6907   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457    0.9046   -2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706   -2.8552    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -2.7663   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   -2.5467    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993   -0.0828    2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    1.0271    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -0.7219    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    1.2125    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009    1.9746   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    0.7867   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71438766

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
11 0.45
12 0.06
13 0.1
14 0.1
2 -0.19
3 -0.19
4 -0.19
5 0.16
7 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
044211AE00000001

> <PUBCHEM_MMFF94_ENERGY>
58.1622

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17318204660640347269
13024252 1 14851882599150690460
137420 1 12922568089987933171
15557651 10 17773875307442008497
16945 1 18267317605925197485
2748010 2 18336271149778202677
369184 2 16805878593362865868
5084963 1 18198608969665423751
528886 8 18411139104074029936
54276843 12 17532965785645875669
68250623 7 17631745850393002367

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
2.66
1.69
1.37
1.43
0.65
-0.3
-0.47
0.24
-0.33
0.06
0.05
-0.12
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
532.58

> <PUBCHEM_SHAPE_VOLUME>
138

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$