11508
 OpenBabel05082101303D

 21 20  0  0  1  0  0  0  0  0999 V2000
   -1.6101    1.3024   -0.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -0.6489    0.4351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0547   -0.6128    0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    0.7404    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209   -1.4401   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -0.0312   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    0.6901   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -1.1875    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318   -0.0250    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -1.6304    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688    1.2816    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010    1.3427   -0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -2.3776   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918   -0.8729   -1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -1.7126   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168   -0.6134   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307   -0.0070    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861    1.6938   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007    0.3344   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105    0.0413    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    1.6526   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  1  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11508

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
21 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 5 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00002CF40000001B

>  <PUBCHEM_MMFF94_ENERGY>
8.3247

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18272358806883185245
14390081 3 18408036325268323168
16714656 1 18267025148753943272
20096714 4 18334007289643661153
21040471 1 18340481257305560034
23552449 1 17972883840983017083
24536 1 18058444301330523947
29004967 10 18131079203144440050
5084963 1 18339646766539818834
5943 1 14708348026102364866

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.88
1.36
0.89
0.67
0.17
-0.03
-0.98
0.2
0.03
0.31
-0.12
0.15
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
241.512

>  <PUBCHEM_SHAPE_VOLUME>
91.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
