4644
  -OEChem-06042102313D

 15 16  0     0  0  0  0  0  0999 V2000
   -0.3211   -2.6932   -0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    1.1329    0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    1.5076   -0.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    0.5140    0.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -0.7521   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    1.4661   -0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -0.5661    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    0.9178   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382   -0.7042    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -1.4756   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    0.6528    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252   -1.6083   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991    2.4903    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.6230   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -1.2962   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4644

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.62
11 0.84
12 0.15
13 0.4
14 0.4
15 0.37
2 -0.57
3 -0.45
4 -0.5
5 -0.49
6 -0.66
7 0.03
8 0.49
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
5 3 4 7 8 9 rings
6 5 6 7 8 10 11 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>
25

> <PUBCHEM_CONFORMER_ID>
0000122400000001

> <PUBCHEM_MMFF94_ENERGY>
50.7469

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.45

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410855447449267553
16945 1 18122625221510355560
18185500 45 17259063420362068814
193761 8 17906171011659518913
20871998 184 18056486285669678014
21040471 1 18410856594152599684
23235685 24 18411695452662860132
23552423 10 18044374070247208292
23559900 14 18270975622194881932
241688 4 16825308810461060915
2748010 2 18410015441945310391
5084963 1 18130784508226620296
528886 8 18411132502746219337

> <PUBCHEM_SHAPE_MULTIPOLES>
194.71
3.15
2.08
0.56
0.31
1.1
0
-1.21
0.02
0.2
-0.01
-0.01
0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
427.333

> <PUBCHEM_SHAPE_VOLUME>
103.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
