8400
 OpenBabel05082101303D

 28 29  0  0  1  0  0  0  0  0999 V2000
   -0.5505    1.9251   -1.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    2.3985    1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099    1.7002   -0.2022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6098    0.5047    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    1.5404    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    0.4091    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    0.1912   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -0.2525    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -0.1735   -1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236   -0.0934    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   -0.9117   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -1.3555    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -1.6851    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736   -1.2585   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -1.1783    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.7608   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    2.5803    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    0.7842   -1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477   -0.0052    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    0.1715   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    0.3437    2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -1.1665   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -1.9536    2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066   -2.5425    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    2.7770   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -1.7117   -2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -1.5704    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020   -2.6055   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 25  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  1  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8400

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
15
17
11
9
14
6
8
10
13
4
2
18
7
12
5
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
3 0.48
4 -0.14
5 0.42
6 0.09
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
6 4 7 8 11 12 13 rings
6 6 9 10 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000020D00000000F

>  <PUBCHEM_MMFF94_ENERGY>
49.3306

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18410299094370440590
11127187 94 17967535649238508927
11471102 22 17774710996608853906
11582403 64 15888462540661072133
12202030 40 18410854356321573229
12363563 72 18411699872216038126
128993 33 9655581820092281899
14115302 16 17676768686712877967
14817 1 15681117002919282300
15775835 57 10159694672838349782
16752209 62 17532638058599020701
16945 1 17987797547961620813
17834072 14 18339909468077458331
18186145 218 11963395111514725682
18981168 100 8142091939902623807
19766037 51 18338817653105111830
20361792 2 18335712653853696703
20645477 70 18269541905548680911
20711985 344 18115870702632891877
21061003 4 17917992741817090248
21731516 1 18341631303270737743
22721475 48 18410299094365009922
23419403 2 18048277233183464700
23557571 272 17968088737773094996
23559900 14 18116416082513032394
25 1 11025789864915313678
2748010 2 18114738360433003699
3797600 57 15766677527691103639
549884 4 13840262606462684719
568465 68 17489013873736031866
576247 118 18198087848467095902
5845 1 8353403763745745168
7097593 13 13757793655623045502
81228 2 17983584000529911240
8809292 202 17982171119698341558

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.58
2.16
1.48
0.46
0.73
0.11
-3.93
0.08
-0.19
-0.12
-0.11
0
0.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
685.63

>  <PUBCHEM_SHAPE_VOLUME>
173.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
