90884
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
    0.1096    1.3732   -0.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   -1.3731   -0.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    1.2246    0.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027   -1.2250    0.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    0.5908   -0.0645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3095   -0.5908   -0.0645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0108    0.8218    0.4913 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0108   -0.8218    0.4912 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9515    0.5768   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -0.5766   -1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736    1.8022    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -1.8021    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    0.7673    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710   -0.7675    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553    0.1410   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    0.0340   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    1.5999   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -0.0336   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596   -1.5997   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -0.1409   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827    2.0504   -0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825    1.4108    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    2.7489    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -2.7489    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -2.0502   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -1.4107    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    1.9015    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -1.9021    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  3  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  1  0  0  0
  8 12  1  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  0  0  0  0
  9 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
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90884

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
13
3
14
21
11
6
22
24
20
23
16
4
8
18
12
19
17
7
5
2
15
9
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
2 -0.56
27 0.4
28 0.4
3 -0.68
4 -0.68
5 0.56
6 0.56
7 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
000163040000000D

>  <PUBCHEM_MMFF94_ENERGY>
35.7759

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.609

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18122647177388538677
12423570 1 17415573265536614132
14128692 85 18263937540136755454
15775835 57 18340775827442741096
16945 1 18266458895859843098
18185500 45 18268422619363894687
20082192 1 17313383443601562020
20511035 2 18339080367569416023
20653091 64 18040436572958214650
207724 885 17827080610574744890
21040471 1 18338805494057990953
21922407 69 17677634070962095001
23235687 12 16988570151088507238
23419403 2 16321097237791071529
23552423 10 18187091632720101002
241688 4 18189611653178007720
24536 1 18113053843851875851
2748010 2 18410856538164953141
29004967 10 18189614011099137995
369184 2 18131062770662726057
5084963 1 17604147129067055226
53812653 217 18202006529668162975
68250623 7 18117302309595185883
8030462 33 18410573998062733535

>  <PUBCHEM_SHAPE_MULTIPOLES>
223.48
3.32
1.86
1.14
0
0
-0.43
0
0.08
0
0.26
0
0
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
443.254

>  <PUBCHEM_SHAPE_VOLUME>
133.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
