68476
  -OEChem-04252408133D

 19 20  0     0  0  0  0  0  0999 V2000
    0.6472    1.8548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510   -2.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    0.9095   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    1.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750    0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317   -2.4938    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265    2.3312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -0.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523   -1.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    0.6413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690    2.2582    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -2.9522    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385   -2.4167    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68476

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.62
10 -0.15
11 0.16
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.4
19 0.4
2 -0.9
4 0.31
5 0.1
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
6 1 3 4 5 8 11 rings
6 3 4 6 7 9 10 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>
00010B7C00000001

> <PUBCHEM_MMFF94_ENERGY>
44.7979

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.403

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18340489958782922047
12897270 3 18338236080152116653
16945 1 18410575119138965765
17990270 104 18410573968013981378
18185500 45 18411418414381883618
193761 8 18266458706939603140
19973954 147 18410858745973348057
20201158 50 18409444799716134759
21040471 1 17834114525907691712
23402655 69 18340753868113740253
23463225 33 18334569153550598800
23552423 10 18335424585922786647
241688 4 18049724014333384432
2748010 2 18266457598811381365
5084963 1 17986681578077065536
528886 8 18267017443477106376
63268167 104 18410858724477529705
66348 1 18411420574771493583
7364860 26 18343863299438601050

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.49
2.02
0.6
0.64
0.28
0
0.05
0
-0.56
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
477.483

> <PUBCHEM_SHAPE_VOLUME>
115.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$