446094
  -OEChem-04262422343D

 18 17  0     1  0  0  0  0  0999 V2000
    2.1855    1.5381    0.8235 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369    0.9331    0.2663 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -1.4960    0.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -1.5486    0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -0.5284   -0.5150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5432   -0.2893    0.2024 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6622    0.7272   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    0.6640   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988   -0.9680   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.0805    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    1.4626   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    0.4397   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    0.2441   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    1.6428   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243   -2.2842    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -1.3852    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    1.9961    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239    1.4947    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  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
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
446094

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
14
12
13
9
4
2
3
11
6
15
8
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.41
15 0.4
16 0.4
17 0.18
18 0.18
2 -0.41
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.23
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006CE8E00000001

> <PUBCHEM_MMFF94_ENERGY>
13.6307

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.306

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18273214226840274745
21040471 1 18334582351462885989
23211744 41 17843124972273655660
23235685 24 18334858337519274452
24536 1 17749390420304679718
5084963 1 17532664438029514293

> <PUBCHEM_SHAPE_MULTIPOLES>
160.6
3.85
1.68
0.89
1.82
0.21
-0.04
-1.88
0.48
-0.49
0.36
-0.2
-0.15
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
271.159

> <PUBCHEM_SHAPE_VOLUME>
111

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$