439194
  -OEChem-06042102403D

 13 12  0     1  0  0  0  0  0999 V2000
    0.6542    1.6481    0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741   -0.6895   -0.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -1.2546    0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    0.6161   -0.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845    0.3492    0.6938 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4208   -0.6267    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -0.0425    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908    0.4167    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -0.2843    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802   -1.6338    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101    1.5842   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080   -1.3145   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -1.5296    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439194

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
5
9
3
7
2
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
11 0.4
12 0.4
13 0.5
2 -0.68
3 -0.65
4 -0.57
5 0.34
6 0.28
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0006B39A00000001

> <PUBCHEM_MMFF94_ENERGY>
2.983

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.592

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15465876336256603152
139733 1 11386378036128525042
20096714 4 14346082966581101254
21040471 1 17897990361839058649
24536 1 18202558514290476649
29004967 10 18131354111274391162
5943 1 16101896087158729113

> <PUBCHEM_SHAPE_MULTIPOLES>
120.58
2.04
1.27
0.9
0.01
0.28
0.11
-0.46
0.4
0
-0.12
-0.11
-0.05
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
223.579

> <PUBCHEM_SHAPE_VOLUME>
75.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
