521355
  -OEChem-09042102483D

 17 16  0     1  0  0  0  0  0999 V2000
   -2.1454   -0.8635    0.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    0.6172   -0.5646 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7710    0.1813   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331    1.5101    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -0.5944   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168   -0.6200    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   -0.2307    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    1.1915   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -0.4318   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470    1.0732   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    0.9739    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    2.3813    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437    1.8745    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -1.2413   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -1.5798    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -0.8589    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    0.7138    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
521355

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
20
30
27
29
24
3
25
15
26
10
2
28
31
4
19
17
23
22
16
6
7
14
12
18
11
21
5
13
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
14 0.06
15 0.15
16 0.15
17 0.15
2 0.06
3 0.14
5 0.45
6 -0.29
7 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0007F48B00000001

> <PUBCHEM_MMFF94_ENERGY>
5.3593

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272076245132055618
20096714 4 11959733763210542598
21040471 1 17765170374900256397
23552333 60 17896340153614940525
23552449 11 18055354892821131083
24536 1 18270115691440670468
29004967 10 18409729594623320562
5943 1 11092233155029367125

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.05
1.2
0.98
1.36
0.41
-0.1
-0.81
0.86
-0.5
0.21
0
0.03
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
249.112

> <PUBCHEM_SHAPE_VOLUME>
88.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$