7772
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -0.4234   -0.0046   -0.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936    1.6585    0.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -0.1987    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808    1.1015    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    0.9584   -0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -1.2943    0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807   -0.6764   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034    0.4841    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -0.6581    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -1.3706   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -0.0002    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    1.8805   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909    1.4434    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    1.9266   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946    0.6126   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097   -2.0911    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -1.7870    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -0.9348    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -0.9856   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925   -1.5374   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587    0.1139   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990   -1.3517    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -0.2460    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -1.8613   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   -2.1360   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379   -0.6656   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 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
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7772

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
19
20
42
17
36
7
47
12
2
27
35
24
31
21
25
33
32
30
3
10
15
18
26
48
43
38
9
14
46
37
45
22
28
11
39
23
6
5
40
4
13
8
16
41
34
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.28
8 0.66
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
3 3 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00001E5C00000013

>  <PUBCHEM_MMFF94_ENERGY>
12.5602

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16128381544582666627
12897270 3 17603584144722247026
12932764 1 18261110738248285105
14128692 85 18408892853511000492
177051 138 18130786810619507791
20201158 50 17822565096739860867
20653091 64 18410574007022257952
20711985 344 15793679025039978340
20715346 28 17489579031276074520
21293036 1 16950569921183896654
23552423 10 18260551159944340005
29004967 10 16878517730367924784
449060 23 18412550907227342046
5084963 1 16200139993673733164
8030462 33 18186519895121011371

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.76
1.53
0.97
0.39
0.14
0.06
-1.79
0.51
0.33
-0.09
-0.09
-0.12
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
357.082

>  <PUBCHEM_SHAPE_VOLUME>
123

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
