87110
  -OEChem-04232407383D

 16 17  0     0  0  0  0  0  0999 V2000
   -3.4906   -0.7001   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.8492   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -0.6800    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -1.3405    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -1.1196    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    1.6517   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576   -0.3740   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -0.1718    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    1.1921    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    1.7386   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515   -2.4079    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -2.1835   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    2.7137   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -0.4478   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    1.9236    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87110

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 -0.15
11 0.27
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 0.03
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.3
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
0001544600000001

> <PUBCHEM_MMFF94_ENERGY>
15.0266

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.389

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343587364927588711
10857977 72 18411408518835236729
11206711 2 18335704888410401141
12032990 46 18410863156794348543
12897270 3 18409728443550953839
14325111 11 18410575067683799713
16945 1 18410575119043922788
18185500 45 18339641247380314206
193761 8 17762338011725248999
20201158 50 18334856134380256603
21040471 1 17906170651072066176
23402655 69 18267567037148231325
23552423 10 18188778232043856110
241688 4 18264490593973850032
2748010 2 18339358539732139477
29004967 10 18335706065168025978
369184 2 18410570643672182672
5084963 1 18271525312344193130
528886 8 18339920527613009858

> <PUBCHEM_SHAPE_MULTIPOLES>
202.68
4.16
1.57
0.61
1.44
0.3
0
-1.1
0
0.02
0
0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.149

> <PUBCHEM_SHAPE_VOLUME>
113.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$