17739
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.2915   -1.1485   -0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    1.5986   -0.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -0.8248    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374   -0.1874    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -0.8881   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -0.9701    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    1.1915    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -0.3738   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    0.4919   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    1.7878    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    1.0052   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -1.6824    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.2781    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -1.8401    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -1.3546   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376   -1.5214   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872   -2.0451   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    1.8141    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    0.9200   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    1.1837   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451    0.4193   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543    2.8628    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    2.5555   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342   -0.8770    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -2.3402    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348   -2.2683   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  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>
17739

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 -0.15
11 0.08
12 0.28
17 0.15
18 0.15
2 -0.53
22 0.15
23 0.45
3 0.14
4 -0.14
6 -0.15
7 -0.15
8 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 9 hydrophobe
6 4 6 7 8 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000454B00000006

>  <PUBCHEM_MMFF94_ENERGY>
35.1364

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409719669127914679
12138202 97 18265607685250681439
12423570 1 10203178321902463761
12897270 3 18343022147363076588
12932764 1 17775276179834778670
13380535 21 18197505030074357411
13538477 17 18189610549555924994
14128692 85 18411420647912681060
15775835 57 17968387740890876036
161256 15 18197210558341914912
16945 1 18197208161739646776
20279233 1 17346022390912466278
20281407 28 18343584074639930547
20645476 183 18044376019740510447
20645477 70 17908407406048473815
20715346 28 17774425157697437938
20871998 184 18130785637924436071
20871998 22 18270397320830663723
20871999 31 18410576179943056253
22802520 49 17844815789276504998
228727 97 18261683648584072858
23552423 10 18189613839580436722
23557571 272 18201445787633932092
23559900 14 18128529380916113130
25610 137 18115879657518176810
2748010 2 18269816744373794017
369184 2 8069731984583337396
528716 315 18410864256548218878
7364860 26 17913487114870717336

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.23
1.83
0.88
1.69
0.37
0
-1.65
-1.17
-1.14
0.1
0.38
0
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
478.027

>  <PUBCHEM_SHAPE_VOLUME>
138.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
