5206
  -OEChem-09272320593D

 15 14  0     0  0  0  0  0  0999 V2000
    1.2852   -1.7729   -0.3891 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143   -1.3472    1.3282 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -2.0796   -0.5270 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    0.0880   -0.5846 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027    2.0543   -0.4320 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    0.7172    1.2925 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    1.2778    0.1765 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    0.9476    0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791    0.1569   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -1.2739   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    0.7639   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    0.4680   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    0.1955   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -0.4742    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    0.4552   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5206

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.34
10 1.02
11 1.02
12 0.62
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.56
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 8 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000145600000001

> <PUBCHEM_MMFF94_ENERGY>
24.3877

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
13024252 1 17532363364979764900
137420 1 12922765417817655167
16945 1 18412259575152669077
18185500 45 17475233501030970847
20653085 51 16414380929821289520
21040471 1 18409733941378183092
2748010 2 18264493875313000989
29004967 10 17473839324592584603
5084963 1 18272649021891704092
54338 74 17831290967136163896

> <PUBCHEM_SHAPE_MULTIPOLES>
190.17
2.99
1.96
0.88
1.67
0.55
-0.25
-1.54
0.14
-0.11
0.12
-0.23
0.1
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
381.631

> <PUBCHEM_SHAPE_VOLUME>
112.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$