5610
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.3987   -0.3570    0.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -1.1125    0.8372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363    0.5796   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    0.3322   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    0.2852    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438   -0.9270   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    1.3600    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.1584   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    1.1286    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -0.1307    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -0.0219   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    1.6238   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    0.9256    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    0.5068    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -1.7361   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345    2.3449    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217   -2.1434   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    1.9330    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789   -1.7198    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -1.3109    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139   -1.2804    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5610

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.08
15 0.15
16 0.15
17 0.15
18 0.15
19 0.36
2 -0.99
20 0.36
21 0.45
3 0.14
4 -0.14
5 0.27
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 cation
1 2 donor
6 4 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000015EA00000002

>  <PUBCHEM_MMFF94_ENERGY>
18.8815

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18060421334732393385
11769659 78 17386285501451447603
12932764 1 18409447020361972052
15310529 11 17603588568459499429
16945 1 18202290212089342989
20645464 45 17203607090672926956
20653085 51 12319448939624305218
21040471 1 18200327514945585021
22445834 79 18262511503514799762
23402655 69 10666602631390470243
23552423 10 17975697504118259509
2748010 2 17983313542365367221
29004967 10 16515684472295654228
369184 2 18341886398679583684
5084963 1 18187085035602816140

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.94
4.42
1.33
0.85
0.65
0.04
-0.02
-0.57
1.2
-0.11
0.02
0.32
-0.07
-0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
397.703

>  <PUBCHEM_SHAPE_VOLUME>
113.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
