3331970
  -OEChem-05042411043D

 22 22  0     1  0  0  0  0  0999 V2000
   -1.6862   -1.7248   -0.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061   -1.2561    1.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -0.4802   -1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -0.8305    0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    1.0943    1.1329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    0.9445   -0.9347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020    0.5062   -0.2489 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0355    0.5571   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    0.8972   -0.1883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8281    1.4155    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -0.8997    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -0.2236   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    1.3742   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -0.3647   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121    1.8015   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    2.4751    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    1.2463    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    1.8414    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    0.4024   -1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    1.9136   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -2.6462   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073   -1.2147   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3331970

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
2
17
16
23
20
14
13
18
3
8
5
9
10
22
4
21
12
6
11
15
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.27
11 0.66
12 0.66
18 0.36
19 0.36
2 -0.57
20 0.36
21 0.5
22 0.5
3 -0.65
4 -0.57
5 -0.9
6 -0.99
7 0.33
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 1 2 11 anion
3 3 4 12 anion
5 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0032D78200000001

> <PUBCHEM_MMFF94_ENERGY>
18.3672

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.932

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8285903718456283545
12897270 3 17314237833140735414
13024252 1 14490773242140633532
14128692 85 18264221372818136908
15310529 11 17168156606425983068
16945 1 18269829835428675045
20711983 138 18129667374754418534
21922407 69 14117515475797241982
23552423 10 18042688475523898364
29004967 10 17775280595018727128
369184 2 14261342531612753821
528886 8 17385437700465790136

> <PUBCHEM_SHAPE_MULTIPOLES>
213.52
3.28
1.5
1.3
1.51
0.19
-0.07
0.87
0.48
-0.65
-0.19
-0.02
0.04
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.075

> <PUBCHEM_SHAPE_VOLUME>
123.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$