560572
 OpenBabel05082101313D

 21 20  0  0  1  0  0  0  0  0999 V2000
    1.8255    0.2648    0.7644 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -0.0597    0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    1.2213   -1.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   -0.2467   -0.6704 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7090   -1.7728   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299   -2.3461    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    0.3966   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    2.0478    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443    0.4949    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    0.1123   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -2.2109   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398   -2.0769   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   -2.3284    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447   -1.9184    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2805   -3.4135    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.2878   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    2.5317    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838    2.4528    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135    0.0492    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    0.2533    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691    1.5780    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
560572

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
9
16
29
24
3
28
10
34
30
2
31
21
13
1
8
6
26
33
32
17
25
18
19
27
15
22
20
23
7
4
12
14
11
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
2 -0.43
3 -0.57
4 0.29
7 0.66
8 0.23
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 6 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00088DBC0000001D

>  <PUBCHEM_MMFF94_ENERGY>
22.3099

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11473884434314840878
137420 1 16092675080274201854
20653085 51 15553616256183584000
20711978 78 18054508006753490847
21040471 1 18266757945884946534
23552449 11 18125446310944765739
29004967 10 17837773322410567806
5084963 1 18056451011287547688
68250623 7 17417822788980677199

>  <PUBCHEM_SHAPE_MULTIPOLES>
177.33
2.49
2.27
1.15
0.28
1.1
0.13
-1.55
-0.97
-0.14
-0.04
-0.17
-0.14
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
315.264

>  <PUBCHEM_SHAPE_VOLUME>
117.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
