7997
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.2233   -0.4210   -0.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -0.6525    0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526   -0.2850    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -1.1647   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    0.9527    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796    0.0372   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    1.5332   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -0.8645    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    0.0217    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -2.0699    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -1.4747   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015    0.6711   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442    1.5677    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    1.5780   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433    1.9672    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066    1.9000   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883    1.8446    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  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
  7 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>
7997

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.28
6 0.66
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001F3D0000001E

>  <PUBCHEM_MMFF94_ENERGY>
14.0254

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 16464701981910058599
139733 1 18131639980023666543
18185500 45 17835798977536665925
20096714 4 18341901847545091612
21040471 1 18059863852303884423
24536 1 17560818639965050867
29004967 10 14996289097725714148
5084963 1 17917719002002814935

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.64
1.38
0.82
0.38
0.33
0
0.53
-0.42
-0.05
0.07
0
-0.11
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
238.047

>  <PUBCHEM_SHAPE_VOLUME>
85.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
