6987
 OpenBabel05082101303D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -0.4884   -2.3302    0.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    0.0409    0.6887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6561    0.4323   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037    1.1659    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580    1.4335    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -1.2031    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451    0.1691   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898   -0.7092   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    1.7025   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -1.0442   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    0.3425   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714   -0.2164    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    0.6317   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    0.8576    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    2.0924    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    2.0860    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    1.9781   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439   -1.5582   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914   -0.3807   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815   -1.0614   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    2.5865   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    1.8941   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142    1.6226    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -1.9451   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    1.0055   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -0.6087   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    0.7811   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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 12  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  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 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>
6987

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
4
5
1
2
7
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.14
11 0.14
2 0.06
24 0.15
5 0.14
6 0.49
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 8 9 hydrophobe
6 2 4 5 6 7 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00001B4B00000004

>  <PUBCHEM_MMFF94_ENERGY>
15.6074

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18189627033682864757
11206711 2 18411982489732826845
12423570 1 16395204695175982275
12716758 59 18410012178076068674
12897270 3 18338786901365820581
13024252 1 13984948501366207648
14128692 85 17489299849495356501
15775835 57 18337394837861576349
16945 1 18336825406739000250
17844478 74 18189069735953722139
18185500 45 17908977712747427771
18534176 82 18116440421491623566
20653085 51 17822309984541223988
20820808 20 18191587458430402529
21040471 1 18408035225851361704
22802520 49 18125160690944669783
23211744 25 18340475733993493587
23419403 2 11663298049824492498
23552423 10 18121494657448637407
23559900 14 18343306947330224732
25 1 18263650558542511861
2748010 2 18338531732990126514
5084963 1 18271523190730679433
528886 8 18334574594762732625
63268167 104 18269559334056443472

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.84
1.87
0.99
0.89
0.42
-0.04
-0.82
1.71
-0.53
-0.29
-0.05
-0.07
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
438.76

>  <PUBCHEM_SHAPE_VOLUME>
131.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
