62098
 OpenBabel05082101303D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.0416   -1.6205    0.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164    0.0254   -0.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -0.1538   -1.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176    1.3151    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189    1.0045    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949    0.0596    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -0.4773    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0395   -0.2364    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    0.4626   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    1.9648   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    1.6953   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952   -1.2950   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908   -0.6673   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592   -2.0769   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    1.8030    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681    2.0192    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183    0.3588    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908   -0.6212    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652   -0.9929    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    2.9300   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    2.4332   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -2.0285   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946   -1.3636    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809   -2.6755   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   -2.0862   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -2.5355    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62098

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 0.56
13 0.45
14 0.06
19 0.15
2 -0.36
20 0.15
21 0.15
3 -0.57
4 0.14
5 -0.14
6 0.06
7 0.08
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 1 2 7 9 12 rings
6 5 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000F29200000017

>  <PUBCHEM_MMFF94_ENERGY>
34.113

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.527

>  <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18201435848567867226
11806522 49 18341329015262305856
12202030 40 15984560922032390580
14128692 85 18342461460309015040
14289901 80 16271923818206966346
15001771 113 18341333396060259161
16945 1 18335425689829816456
18186145 218 17022629649773007112
18619055 16 18410567422847598375
21634736 98 18268152139735622614
22802520 49 17458339737004324061
232386 152 17917716807242852205
23402539 116 18261676957331097694
23552423 10 18265618864971548281
25 1 17313659339938027217
2748010 2 17684392902456742144
449060 23 18201168654468250830
63268167 104 18261113001717032225
6338986 31 18189316997041799658
7364860 26 18129098003550771704
74978 22 18411698824655052325
90525 40 18270410365004849321

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.46
1.99
1.01
0.3
0.04
-0.06
2.15
-1.02
-0.09
-0.13
0.54
-0.05
-0.75

>  <PUBCHEM_SHAPE_SELFOVERLAP>
576.604

>  <PUBCHEM_SHAPE_VOLUME>
151.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
