11340
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.3194    0.3311   -1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489    0.2465   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -0.9794   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    1.4357   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098   -1.0158    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   -2.2681   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    0.3137   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    1.3990    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389    0.1733    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074    0.3640    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    2.3972   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440   -1.9620    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -2.3398   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689   -2.3496    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312   -3.1340   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    2.3250    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241    0.1451    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    0.3300    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    1.2951    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -0.4977    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11340

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
4
2
1
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.06
11 0.15
12 0.15
16 0.15
17 0.15
2 0.09
3 -0.14
4 -0.15
5 -0.15
6 0.14
7 0.42
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 8 9 rings

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00002C4C00000004

>  <PUBCHEM_MMFF94_ENERGY>
30.3437

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340483477782637641
12524768 44 17982173627579317268
15310529 11 16660640808035840869
16945 1 18410856568588491753
20645464 45 17988635341794544448
20871998 184 18055915647830330734
21040471 1 18410575054603582607
23211744 41 17845640543045320704
23235685 24 18408327665895572157
23552423 10 18189341156174843063
2748010 2 18193279585693273423
29004967 10 16343989121515985608
369184 2 18131057255903671072
5084963 1 18201732755224980804

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.37
1.8
0.86
0.56
0.8
-0.01
-0.78
-0.29
-0.38
0
0.58
-0.09
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
413.17

>  <PUBCHEM_SHAPE_VOLUME>
116

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
