53725854
  -OEChem-04192416083D

 16 15  0     1  0  0  0  0  0999 V2000
    0.6489   -1.7148    0.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -0.1990   -1.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -0.6610   -0.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723   -0.2582    1.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    1.7663    0.1690 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6785    0.6698    0.3776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5834    0.9065   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -0.6060   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631    0.0963    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    0.6134    1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    0.6544   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954    1.9571   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    1.6491    0.7868 H   2  0  0  0  0  0  0  0  0  0  0  0
    1.1894    2.6488    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256   -2.5362   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -0.7272   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  ISO  1  13   3
M  END
> <PUBCHEM_COMPOUND_CID>
53725854

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
8
6
14
16
3
4
11
13
5
15
12
7
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
13 0.36
14 0.36
15 0.5
16 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
6 0.33
7 0.06
8 0.66
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 8 anion
3 2 4 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0333CA9E00000001

> <PUBCHEM_MMFF94_ENERGY>
6.4706

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.713

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17822581520710326190
12932741 1 17967812777570912621
14128692 85 18060136535572217612
18185500 45 18198059179444480427
21040471 1 18121779697237660728
23552333 60 17916850430903519599
24536 1 17749109989163381413
29004967 10 18337959986885433522
5084963 1 17988635311392078525

> <PUBCHEM_SHAPE_MULTIPOLES>
156.76
3.24
1.41
0.86
0.67
0.11
-0.05
-0.4
0.43
-0.8
-0.07
0.44
-0.04
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.552

> <PUBCHEM_SHAPE_VOLUME>
95.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$