5367806
 OpenBabel05082101313D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -0.3639   -0.3596    0.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213   -0.7693   -1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    0.1369   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    0.6849    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312   -0.9739    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    1.2611   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -0.5108   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812   -0.3176   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -1.5100    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.9417   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    1.4167    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854   -0.2995   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311    1.5140   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    1.0678    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516   -1.3531    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -0.6109    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423   -1.8185    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414    0.8814   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    2.0399   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    1.7262    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -1.2379    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -2.1726    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -2.0766   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    1.7256   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    1.9799   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180    0.6050    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.0833    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367806

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 -0.29
11 0.14
2 -0.57
24 0.15
4 0.28
7 0.71
8 -0.12
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
1 9 hydrophobe
3 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0051E7FE0000001C

>  <PUBCHEM_MMFF94_ENERGY>
26.0103

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18270961228709530553
12932764 1 18261407615120046619
14325111 11 18407760330759267235
15775835 57 18202280333648958628
170605 34 18341898532415817072
18175812 5 18409731729369714501
18186145 218 18337117769552719297
20645477 70 18341610365469012151
21293036 1 16917070000893025704
23402539 116 18114454682581467567
3248919 1 17703514285741909291
449060 62 18342742918232729896
57812782 119 17894910745791745443

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.59
1.47
0.94
1.28
0.04
0.24
1.86
-0.89
-0.58
-0.13
0.1
-0.17
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
400.825

>  <PUBCHEM_SHAPE_VOLUME>
135.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
