1001
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.5997    0.9562   -0.7860 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773   -0.5963    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804   -0.2830    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787   -0.4194   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099    1.0170    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -1.2900   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    1.3099    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -0.9972   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    0.3028   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650    0.0368    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -1.6277    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -1.0940   -1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796   -0.6833    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    1.8112    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   -2.3064   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987    2.3217    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -1.7811   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    0.5308   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    1.1687   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    1.0501   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  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  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1001

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.99
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.36
2 0.14
20 0.36
3 -0.14
4 0.27
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000003E900000003

>  <PUBCHEM_MMFF94_ENERGY>
16.4259

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17687171007293600737
12716758 59 18201435835619837258
12897270 3 18342742952797715868
15310529 11 17603298228912746281
15775835 57 18113344089426384772
16714656 1 18343580729034135907
16945 1 18272359863424066875
20645464 45 17345732162439004930
20653085 51 18187940429911031676
21040471 1 18055341453715403353
23552423 10 18265048046364117330
2748010 2 17981866842835123911
29004967 10 14979666698101204074
369184 2 15502373426333923449
5084963 1 18265325114735563218

>  <PUBCHEM_SHAPE_MULTIPOLES>
180.23
3.7
1.38
0.85
1.45
0.06
0.03
0.26
-0.9
-0.39
-0.03
0.26
0.03
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
364.174

>  <PUBCHEM_SHAPE_VOLUME>
104.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
