94176
  -OEChem-05082412193D

 16 15  0     1  0  0  0  0  0999 V2000
   -0.6659   -0.7362   -1.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -1.4036    0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    0.3581   -0.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    0.9778   -0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -0.5180    0.1849 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7135   -0.2936    0.6963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6466    0.6501    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.9654    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234   -1.4389    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -0.2078    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140    1.5790    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546    0.8138    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761    1.9145    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -1.4836   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822   -1.2934    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    0.2086   -1.0212 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>
94176

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
00016FE000000001

> <PUBCHEM_MMFF94_ENERGY>
8.0234

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14923952262262997993
137420 1 13373503784543197418
14390081 3 18411138073445675641
16714656 1 17775290507787460945
20096714 4 18410575119102081648
21040471 1 18341608256507746234
24536 1 18189034512573525658
29004967 10 18043245747731112090
5084963 1 18198898124302129217

> <PUBCHEM_SHAPE_MULTIPOLES>
141.16
3.14
1.19
0.88
1.09
0.12
-0.13
-0.91
-0.22
-0.51
0
0.01
0.1
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
260.87

> <PUBCHEM_SHAPE_VOLUME>
88.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$