65275
  -OEChem-05092409253D

 19 20  0     0  0  0  0  0  0999 V2000
    1.5110   -1.9106   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -1.5696    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636    0.4234   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    1.7579   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    0.4347    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751    2.7760   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -0.6495    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    0.5800    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -0.7248    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8082    1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -1.8262   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -2.5758    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -1.3850   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -2.8446   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921   -1.3201    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -1.3193   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049    3.6706   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839    2.7155   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65275

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.04
11 0.72
12 0.28
13 0.27
14 0.15
18 0.4
19 0.4
2 0.03
3 -0.57
4 -0.57
5 -0.62
6 -0.9
7 -0.15
8 0.48
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0000FEFB00000001

> <PUBCHEM_MMFF94_ENERGY>
30.0804

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.578

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18122625221531630180
13380535 76 17975406133700383603
16945 1 18338516442811483749
17990270 104 18409443721626622083
193761 8 18410573972351425989
20645476 183 17103411027138697036
20645477 70 18266167513206724199
20871998 184 17912639112211618438
21040471 1 17618223252861480996
23552423 10 18337675333611896199
23559900 14 17836639731146232550
241688 4 18194118512622213536
2748010 2 18195238927903337108
7364860 26 18341894146890230512
81228 2 17907303143785201010

> <PUBCHEM_SHAPE_MULTIPOLES>
216.18
3.58
2.55
0.57
0.1
1.29
0
-1.85
0
-1.53
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.725

> <PUBCHEM_SHAPE_VOLUME>
118.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$