193577
  -OEChem-10201906473D

 18 17  0     1  0  0  0  0  0999 V2000
    1.0151   -1.4535   -0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    0.0217    0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -1.3929    0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    0.4283    1.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    1.7988   -0.8786 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -0.0300   -0.6587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5734    0.3448   -0.8223 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5431    0.4497    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391   -0.1670    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939    0.3665   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -0.0781   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    0.0247    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280    1.5401    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024    2.0283   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    2.1743   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -1.7249   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -0.9467    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195   -1.7211    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  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
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
193577

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
14 0.36
15 0.36
16 0.4
17 0.4
18 0.5
2 -0.68
3 -0.65
4 -0.57
5 -0.99
6 0.28
7 0.33
8 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002F42900000001

> <PUBCHEM_MMFF94_ENERGY>
9.9319

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.739

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 15985109595651455216
21040471 1 17319012732751222597
23552333 60 17543093602340667683
23552449 11 17825958292913005707
24536 1 17488735662575594418
29004967 10 17313960743141102009
5084963 1 18270668866127569216

> <PUBCHEM_SHAPE_MULTIPOLES>
156.76
2.86
1.32
1.12
1.33
0.09
0.14
-0.45
1.02
-0.41
-0.39
-0.09
0.14
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
294.375

> <PUBCHEM_SHAPE_VOLUME>
97.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$