3015937
  -OEChem-10191918283D

 12 12  0     0  0  0  0  0  0999 V2000
   -2.0283   -1.2149   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151    1.0505    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    0.6698    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236   -0.6716    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    0.0353   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    1.1437   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -1.0536   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    0.0408    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    2.2044   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -2.1115    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    1.2032    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0088   -1.1812   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3015937

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
10 0.15
11 0.27
12 0.5
2 -0.57
3 0.3
4 -0.71
5 -0.09
6 -0.3
7 0.14
8 0.81
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002E050100000001

> <PUBCHEM_MMFF94_ENERGY>
5.395

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18411418375737747011
20096714 4 18411138047533154568
21040471 1 18338516460144281764
23552423 10 18260833687193364910
24536 1 18338219540317449165
29004967 10 18411140220960601882
5084963 1 18271530912981488592

> <PUBCHEM_SHAPE_MULTIPOLES>
142.94
2.94
1.28
0.57
0.5
0.03
0
0.02
0
0.09
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
298.692

> <PUBCHEM_SHAPE_VOLUME>
82.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$