11176
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.5115    0.3619   -0.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025    1.6994    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.2772   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    1.1329   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -1.1434   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -0.9487    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    1.1295    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    0.2338   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540   -0.4024    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -1.7857    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253   -0.1845   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472    1.7247    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    1.6598   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219   -1.6272   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -1.9704   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938   -0.5915   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674   -0.8280    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -0.4979    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -2.0171    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    1.2186   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285   -0.3928   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461   -0.5106    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    0.1897    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -2.4173   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -2.2740    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -1.7667    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  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 11  1  0  0  0  0
  4  7  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
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  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>
11176

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
49
10
48
14
50
13
40
9
36
5
56
24
37
42
45
6
43
11
51
44
8
57
47
2
39
21
35
41
25
4
7
46
31
52
19
34
3
23
38
54
16
18
12
20
30
33
17
26
15
55
53
32
27
29
28

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.06
7 0.66
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
3 3 5 6 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>
00002BA800000031

>  <PUBCHEM_MMFF94_ENERGY>
18.4741

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17632567254124386820
12897270 3 17604160323201223156
15076042 46 17838616656671993378
15310529 11 18041290927694381909
16945 1 18042413443029767117
17834069 17 14619361204534693586
18185500 45 18411133628064723510
20201158 50 17967531272303006602
20651381 6 18114468846761254098
20653091 64 17915459621402917297
20711983 138 18046633304401980322
21922407 69 16341742939635561627
23552423 10 18187372025243584532
24536 1 17604420929042696605
29004967 10 18040441022338500788
369184 2 17987786424048935295

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.33
1.7
1.2
0.52
0.1
0.07
1.04
-0.1
0.15
-0.35
-0.23
0.18
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
359.394

>  <PUBCHEM_SHAPE_VOLUME>
123

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
