439665
  -OEChem-04272400583D

 16 15  0     1  0  0  0  0  0999 V2000
   -0.5504    1.2108    0.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002   -1.3207    0.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293    0.2271   -0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895    0.4038    0.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    0.2678   -0.3713 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6495   -0.5288   -0.4562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8812   -0.6099   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.3499   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970    0.8582   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155   -1.2039   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -1.1772    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298   -1.3073   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.9579   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    1.8702    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -1.9106    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    0.8435    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439665

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
13 0.06
14 0.4
15 0.4
16 0.4
2 -0.68
3 -0.68
4 -0.57
5 0.28
6 0.34
7 0.28
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0006B57100000003

> <PUBCHEM_MMFF94_ENERGY>
8.2914

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.544

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18130498746993887059
12897270 3 17846505828520794268
14390081 3 18272088296815744597
16714656 1 17561084717431264541
21040471 1 18187933931699430838
23552333 60 18262515884054192627
24536 1 17771900528517920740
29004967 10 17385730183670455845
5084963 1 18335145271694408172
5460574 1 7997974565640870071

> <PUBCHEM_SHAPE_MULTIPOLES>
141.16
3.58
1.04
0.78
0.58
0.09
0
-0.42
-0.08
-0.02
0.21
-0.12
0.01
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
260.732

> <PUBCHEM_SHAPE_VOLUME>
88.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$