57781656
  -OEChem-12282221233D

 20 21  0     0  0  0  0  0  0999 V2000
    2.0659    0.6734   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317   -1.4673    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.8016   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    0.4635   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056   -0.9130    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    1.3292    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -1.5357    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218   -0.5322    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -0.5462   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430    2.8122    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086   -1.0855   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    1.5781   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -2.5964    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021   -0.5676    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    3.1467   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    3.2914    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    3.1466    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -0.9095    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066   -0.5906   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186   -2.1616   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57781656

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.03
10 0.14
11 0.14
12 0.27
13 0.15
14 0.15
2 -0.57
3 -0.62
4 -0.15
5 0.26
6 0.17
7 -0.15
8 -0.3
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 acceptor
3 2 3 9 cation
5 1 4 5 7 8 rings
6 2 3 4 5 6 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0371AD9800000001

> <PUBCHEM_MMFF94_ENERGY>
17.3627

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.562

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337394816439195236
12032990 46 18410581703218751247
12423570 1 11955570003181834514
12897270 3 18410573955229241438
16945 1 18266460008361913255
18185500 45 18339080496455468646
193761 8 17762056540964533767
20871998 184 18129658595450823702
21040471 1 17617940231965302784
23552423 10 18188496765731037022
23559900 14 17263286125757448246
241688 4 18410575050366787377
2748010 2 18411696565106641869
29004967 10 18336549412072085051
5084963 1 18201436913762169146

> <PUBCHEM_SHAPE_MULTIPOLES>
211.43
3.49
2.28
0.59
0.49
1.63
0
-1.69
0
0.36
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
459.904

> <PUBCHEM_SHAPE_VOLUME>
116.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$