643139
  -OEChem-12061804003D

 17 16  0     0  0  0  0  0  0999 V2000
   -2.1238   -1.3126   -0.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750    0.2935   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    0.7211    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    0.5960   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722   -1.1523    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    1.0137    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -0.1594    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    0.4102   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    0.9527    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957    1.1281    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654    0.1845   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642   -1.4374   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -1.2971    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -1.8346   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865    1.4488    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    1.7620   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    0.0889    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
643139

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
10
22
36
43
6
18
31
42
16
25
15
33
20
30
21
19
37
17
34
26
13
38
40
39
11
32
35
9
1
29
44
8
12
5
23
14
2
41
3
7
28
24
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.15
11 0.15
17 0.06
2 0.14
3 -0.29
4 -0.29
6 0.2
7 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0009D04300000004

> <PUBCHEM_MMFF94_ENERGY>
-0.6737

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 9871480815289048893
23552423 10 18187649115137774628
29004967 10 17560802113126198120
5460574 1 9223232940249915724

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
4.31
1.28
0.66
0.73
0.29
0
1.45
-0.13
-0.11
-0.01
0.04
-0.04
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
246.736

> <PUBCHEM_SHAPE_VOLUME>
89.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$