838
 OpenBabel05082101303D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -1.7245   -2.1965   -0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   -1.3285    0.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770    1.2415   -0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188    1.2587    0.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -0.9629   -0.0416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3422   -0.3833   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693   -0.0088   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -1.1306    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    0.9064   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -0.5886    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    1.4485   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273    0.7010   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    1.0430    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -1.2258    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537   -0.4954   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694    0.1709   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -2.1351    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    1.5318   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201    1.8557   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872    2.4465   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -2.5635   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    0.6179    2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777    0.4177    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135    2.0117    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -0.7990    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218    2.1395   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  1  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
838

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.08
11 -0.15
12 0.08
13 0.27
17 0.15
18 0.15
19 0.36
2 -0.53
20 0.15
21 0.4
25 0.45
26 0.45
3 -0.53
4 -0.9
5 0.42
6 -0.14
7 0.27
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
6 6 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
10

>  <PUBCHEM_CONFORMER_ID>
0000034600000012

>  <PUBCHEM_MMFF94_ENERGY>
38.7082

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

>  <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18334298651819755336
11132069 177 18336253596679601352
11471102 22 17677067801115213129
12202030 40 15213295301015977923
12251169 10 18337949000317015770
12346645 44 18337673139200372260
12491281 212 18341621420603743945
12932764 1 18186520994743337694
13380535 21 18334587862106458126
14144814 61 18409728465152429709
14325111 11 18408038524243930612
15775835 57 18412834581390890409
16945 1 18265328421944822566
17844478 74 17168148905660482325
207724 885 18334010566909371225
21501502 16 18409724092981366878
23402539 116 17917704738970170461
23552423 10 18116429434801542390
2748010 2 17400064284897107590
3248919 1 18060132133014584839
528886 8 18261666069029722728
63268167 104 18261385667694765173
6992083 37 18409728430882303759

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.94
5.24
1.78
0.96
0.1
0.38
-0.2
-1.12
-1.08
-0.04
0.15
-0.55
-0.07
-0.99

>  <PUBCHEM_SHAPE_SELFOVERLAP>
504.446

>  <PUBCHEM_SHAPE_VOLUME>
141.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
