321710
  -OEChem-06042102403D

 17 18  0     0  0  0  0  0  0999 V2000
    3.3159   -0.0788    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -1.1068   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413    0.7289   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    1.2541   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -0.6634   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955   -0.0304   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -1.4280   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    0.6603    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840   -0.7468    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    1.8286   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    1.8286    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662   -2.0847    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    2.4947    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -2.5113   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833    1.1687    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150   -1.3075    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
321710

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.15
13 0.37
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.55
3 -0.14
4 0.2
5 0.12
6 0.57
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_CONFORMER_ID>
0004E8AE00000001

> <PUBCHEM_MMFF94_ENERGY>
26.5254

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.388

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339913909052446200
12897270 3 18410291427916867509
13024252 1 15719393927828777729
14128692 85 18339645662580320788
14325111 11 18410575076315964800
16945 1 18410575080468357893
193761 8 17401769017377438471
20871998 184 18129947896085054359
21040471 1 18338797797413085061
23235685 24 18340482275197173201
23402655 69 18124014764624074717
23552423 10 18188490310178620996
2748010 2 18122624121993485597
29004967 10 18412548725220139386
369184 2 18411697690382759601
5084963 1 18271807951288695993
528886 8 18411131412030163521

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
3.84
1.49
0.6
1.43
0.06
0
-0.13
0
-0.43
0
-0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
426.266

> <PUBCHEM_SHAPE_VOLUME>
108.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
