92268
  -OEChem-05112401523D

 17 18  0     0  0  0  0  0  0999 V2000
   -3.6233   -0.3894    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -1.2586    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    0.9177   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -1.3261   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    0.6681    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133   -1.4940   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585    2.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    0.6251   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880   -0.8321   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048   -0.2831   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    1.8543    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083   -2.3108   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211    1.2195    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    3.2380   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    3.2374   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92268

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.21
11 0.69
12 0.84
13 0.37
14 0.37
15 0.37
16 0.4
17 0.4
2 -0.57
3 -0.54
4 -0.49
5 -0.54
6 -0.66
7 -0.9
8 0.12
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 cation
1 7 donor
5 3 4 8 9 11 rings
6 5 6 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
43

> <PUBCHEM_CONFORMER_ID>
0001686C00000001

> <PUBCHEM_MMFF94_ENERGY>
36.4944

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.04

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410006654901061311
12032990 46 18339085895266627230
13380535 76 17976814616659073488
14128692 85 18342739632471621271
16945 1 18338516459891022215
193761 8 17906171007491184646
20871998 184 18057316185278669942
20871998 22 18199194992299593622
21040471 1 17690280834046116580
23552423 10 18193275427827366191
241688 4 18338517409200348184
2748010 2 18339356353646578772
5084963 1 18273214205322928611
53812653 166 18198621227877009880
63268167 104 18410298046456306417
7364860 26 18270682111664688016

> <PUBCHEM_SHAPE_MULTIPOLES>
210.31
4.01
1.98
0.56
1.45
1.16
0
-1.46
0
-0.89
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.223

> <PUBCHEM_SHAPE_VOLUME>
111.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$