8438
 OpenBabel05082101303D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.0189   -1.4078    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.9571    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262    0.0400    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829   -0.6582   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    0.6921   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -1.1450   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284   -0.3777    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    1.6303   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -0.2158   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806    1.1639   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -0.6789   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -2.2135   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554   -0.5006   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547   -0.5007    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492    2.6932    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906    1.8895   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -1.7756   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8438

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 -0.15
11 0.42
12 0.15
15 0.15
16 0.15
17 0.06
2 -0.36
3 -0.57
4 0.08
5 0.08
6 -0.15
7 0.56
8 -0.15
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
000020F600000002

>  <PUBCHEM_MMFF94_ENERGY>
25.913

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.527

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343023298161266695
11471102 20 18410006646142419117
12032990 46 18410300206819756739
12897270 3 18409166605983506142
14325111 11 18410574015543289313
14993402 34 18131067164678085735
16945 1 18410574023869538276
17844478 74 17967536774672687501
193761 8 17690279313722444455
20201158 50 18335420166517678483
20645477 70 18411132503316360447
20871998 22 18127416657251626870
21040471 1 18122343750855063908
23402655 69 18267849620200104557
23552423 10 18188777132616598366
2748010 2 18266737982892857092
29004967 10 18335143123809833488
5084963 1 18341612585871768784
528886 8 18411977000659172811
63268167 104 18412548738411016001

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.61
1.47
0.59
1.84
0.24
0
-0.71
0
-0.29
0
0.01
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
457.815

>  <PUBCHEM_SHAPE_VOLUME>
113.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
