11747
 OpenBabel05082101303D

 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.1512   -1.8338    0.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    0.8476   -1.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111    0.0473   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -0.6330   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    1.0920    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    0.2211   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.2588    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753    0.4968   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921   -0.7210   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    0.6526    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    1.5167    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    1.9103    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    0.5758    1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -0.7309    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    0.9751    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11747

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
15
4
12
11
9
5
7
10
21
6
8
2
19
3
20
13
17
18
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
3 0.06
4 0.51
6 0.51
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
00002DE30000000F

>  <PUBCHEM_MMFF94_ENERGY>
6.8909

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18413390921252096701
20096714 4 18058733494363484849
21040471 1 18413112757610768735
23552333 60 17099729805872979539
23552449 1 17483936539107023411
24536 1 18268994352583354844
29004967 10 15936957566461223760
5084963 1 18411139108564065647
5943 1 14812290478235411622

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.41
1.31
1.02
0.41
0.49
-0.09
-0.94
0.41
0.24
0.17
-0.39
-0.24
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
242.728

>  <PUBCHEM_SHAPE_VOLUME>
84.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
