138851
  -OEChem-04172423563D

 14 14  0     0  0  0  0  0  0999 V2000
   -2.2949    0.2986    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    0.2053    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129    0.6590   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -1.4662   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.5611   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374   -0.0990    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363   -0.1447   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    2.1080   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -2.0643    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860   -2.0636   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037   -2.2696    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    2.4548    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    2.4825   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399    2.4771   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138851

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
11 0.37
2 -0.57
3 -0.42
4 -0.73
5 0.36
6 0.57
7 0.69
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00021E6300000001

> <PUBCHEM_MMFF94_ENERGY>
6.0438

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18411142432910924766
18185500 45 18410853278311266143
20096714 4 18338517563718787751
21040471 1 18410855455838586183
29004967 10 18334304140787862457

> <PUBCHEM_SHAPE_MULTIPOLES>
142.94
2.17
1.85
0.57
0.09
0.49
0
0
0
0
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
290.329

> <PUBCHEM_SHAPE_VOLUME>
85.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$