6027
  -OEChem-04242412233D

 20 20  0     1  0  0  0  0  0999 V2000
   -0.6204   -1.6154    0.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.0399    0.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420    1.8056   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -0.4580   -0.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031   -0.7992   -1.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    0.8389   -0.2127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8016    0.7927    0.4451 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4116   -0.3677    0.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4729   -0.5712    0.2681 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6289   -1.6654    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    0.8953   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891    0.9994    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210   -0.2429    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -0.5839    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -1.9088   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -2.4995    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166    2.0415   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    2.6552    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -0.5475   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618   -1.4057   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6027

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.28
17 0.4
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
6 1 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0000178B00000001

> <PUBCHEM_MMFF94_ENERGY>
22.0104

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.8

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11591920903023295466
137420 1 12953381491018266547
16945 1 18410289220293329219
18185500 45 18122055403872683419
21040471 1 18121218675550235288
21922407 69 15911102700615157866
23552423 10 18336546109236771142
241688 4 18195521493801715186
2748010 2 17977390760630825634
29004967 10 17832994123442755337
5084963 1 18131633412897397258

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
2.46
2
0.78
0.56
0.44
-0.07
0
-0.5
-0.1
0.16
-0.16
-0.15
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
350.273

> <PUBCHEM_SHAPE_VOLUME>
102.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$