70680604
  -OEChem-04262423113D

 22 21  0     1  0  0  0  0  0999 V2000
    1.0437    0.5157    1.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -0.5294   -0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    0.5114    1.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    1.4589   -0.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    0.4941   -0.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -0.5501   -0.4219 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0489    0.2580   -0.0228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5467    0.2376   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -1.9299    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -0.4663   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689   -0.7292   -1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    1.2327   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -1.8368    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -2.5046   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354   -2.5249   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -0.9550   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266   -1.1996    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    1.0267    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    0.0095   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    1.0131    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    1.9345   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102    0.0093   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680604

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
4
14
10
9
13
15
6
11
7
8
2
16
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 0.28
18 0.4
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
3 -0.68
4 -0.68
5 -0.68
7 0.28
8 0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0436801C00000001

> <PUBCHEM_MMFF94_ENERGY>
10.4098

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.1

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18336254687416496583
13024252 1 15430036612129700891
14128692 85 13973667469205334188
14325111 11 18335984186012720262
14390081 3 17894347761431314596
15310529 11 18040998423378714058
16714656 1 18334016115838384214
20653085 51 18042141898471177612
21040471 1 18336532850762619978
21293036 1 18261387892566868159
23235685 24 18334292067671735999
23552423 10 18127137368302467678
29004967 10 17603878779715980088
369184 2 18410014325327672934
5084963 1 18342734122060112127

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
3.69
1.33
1.01
1.95
0.49
-0.3
-0.64
0.72
-0.34
0.04
-0.15
-0.2
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
329.132

> <PUBCHEM_SHAPE_VOLUME>
107.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$