278
  -OEChem-06042102283D

 12 11  0     0  0  0  0  0  0999 V2000
   -1.1451    0.0102   -0.0807 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -0.6831   -0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -1.2581   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    0.5993    1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935    0.9999   -1.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    1.2099    0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   -0.8711   -0.0691 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931   -0.0070   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -1.1011   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    1.1369    1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129   -0.5363   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -1.8718   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
278

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
6
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 1.51
10 0.5
11 0.37
12 0.37
2 -0.42
3 -0.77
4 -0.77
5 -0.7
6 -0.57
7 -0.8
8 0.78
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
4 1 3 4 5 anion

> <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>
0000011600000001

> <PUBCHEM_MMFF94_ENERGY>
-25.5735

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.482

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18272094906796631056
21040471 1 17607225585409914885
24536 1 17989487398628275566
29004967 10 17824263923951298675
5084963 1 18409166636238252666

> <PUBCHEM_SHAPE_MULTIPOLES>
134.16
3.07
1.17
0.93
1.01
0
0.13
-0.63
-0.08
-0.1
-0.08
-0.5
0.28
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
239.71

> <PUBCHEM_SHAPE_VOLUME>
87.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
