11027
 OpenBabel05082101303D

 27 28  0  0  1  0  0  0  0  0999 V2000
    2.5131   -1.2710    0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824   -0.0675   -0.7232 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3695    1.1742   -0.9129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0822    1.3004   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    0.9147    0.1155 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4477   -1.1280   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -0.4464    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -0.5975   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069    1.3343    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    0.6081    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157   -1.8214    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794    1.3125   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650    1.4086   -2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    2.1427   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    1.3978   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -1.1506   -1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   -2.1489   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -0.5342    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718    0.4955    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    1.8076    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    2.0738    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1346    0.7964    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410    0.2316    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    1.5361    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -1.9391   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   -1.9651    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -2.6452    0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  6  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  6  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 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
 10 22  1  0  0  0  0
 10 23  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>
11027

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
6
13
3
14
5
9
11
10
12
1
2
7
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
12 0.1
13 0.1
14 0.1
2 -0.19
3 -0.19
4 -0.2
5 0.16
6 0.16
7 0.09
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 7 10 11 hydrophobe
6 2 3 4 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00002B130000000D

>  <PUBCHEM_MMFF94_ENERGY>
99.083

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8128402006392798589
13024252 1 13914324481728642486
137420 1 17316163047735896052
16945 1 18265061236213425556
20653091 64 18191606317541940083
21922407 69 17902529399304905121
241688 4 18259703423562729003
29004967 10 17749399216381877492
5084963 1 18337386136194316447
68250623 7 17749971993405264156

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.85
1.75
1.26
0.44
0.25
0.08
0.68
0.93
0.03
0.04
-0.03
-0.42
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
459.432

>  <PUBCHEM_SHAPE_VOLUME>
131.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
