126383
  -OEChem-05052419333D

 15 15  0     1  0  0  0  0  0999 V2000
    1.5938    1.7315   -0.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    0.0673    0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414   -1.9177   -0.2561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078    0.1563   -1.1277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -0.2225    1.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424    0.3490   -0.2974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    0.1358    1.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -0.5389   -0.6119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6242   -0.1894   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.4286    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092   -0.4502   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -2.0249    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -2.1206   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    0.6388   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    2.3174    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126383

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
10
2
3
6
7
4
9
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.66
12 0.36
13 0.36
14 0.27
15 0.5
2 -0.57
3 -0.99
4 -0.71
5 -0.23
6 0.57
7 -0.42
8 0.51
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 10 anion
3 4 5 9 cation
5 4 5 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001EDAF00000001

> <PUBCHEM_MMFF94_ENERGY>
11.1911

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.583

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16878235263295791409
12897270 3 13470690381794952016
14390081 3 16630526236807422937
18185500 45 17632292363158383097
20653085 51 16199327527895944176
21040471 1 18129382760103639638
23235685 24 18341899618773589120
23552423 10 16342589340329836575
29004967 10 18335424521572117170
369184 2 17676200307968228233
5084963 1 18201430436919604396

> <PUBCHEM_SHAPE_MULTIPOLES>
169.15
3.42
1.23
0.98
0.43
0.21
0.07
-0.67
0.54
-0.83
-0.16
0.32
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
346.421

> <PUBCHEM_SHAPE_VOLUME>
99.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$