15592
  -OEChem-10041908123D

 20 21  0     0  0  0  0  0  0999 V2000
    2.3514    0.1305   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -0.4550    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    0.9125    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -0.7775   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   -1.4298    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    1.8685    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   -1.0514   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.2015    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069    0.2983   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844    1.4297   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938   -2.4926    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    2.3238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    2.9323    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -2.7232   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027   -2.2592    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -2.7230    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405   -1.8096   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528    0.5916   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047    2.1402   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15592

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.15
11 0.16
12 0.15
13 0.15
14 0.15
18 0.15
19 0.15
20 0.15
4 0.17
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 2 3 4 7 11 rings
6 2 3 5 6 8 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>
1

> <PUBCHEM_CONFORMER_ID>
00003CE800000001

> <PUBCHEM_MMFF94_ENERGY>
32.6957

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.25

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12533697584826415474
12524768 44 18339644442936345631
12897270 3 18338234984967130661
13380535 76 18336821012913739826
16945 1 18410856598415931461
17990270 104 18410572868486535842
18185500 45 18411418410086916330
193761 8 18338516318109920996
19973954 147 18410858745983884561
20201158 50 18409444799721390023
21040471 1 17762337315893152228
21501502 16 18411136931057850991
23402655 69 18341035373165596093
23463225 33 18334850628527335440
23552423 10 18335424585928054911
23559900 14 17405424400431971142
241688 4 18049724014317560176
2748010 2 18266175020028069109
5084963 1 17914342517620745496
528886 8 18267017452067060457
63268167 104 18410858724488085705
66348 1 18411139104084481967
7364860 26 18343581828730464458

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
3.46
2.18
0.61
0.79
0.26
0
0.28
0
-0.81
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
484.783

> <PUBCHEM_SHAPE_VOLUME>
120.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$