219302
  -OEChem-05211311283D

 19 19  0     0  0  0  0  0  0999 V2000
    2.2043    0.1084   -0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    0.8495   -0.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415   -1.1859   -0.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    0.0881    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701   -1.1004    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372    1.3792    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -1.1386   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    1.1758   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -0.1762   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603    0.2031    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -2.0521    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   -0.9934    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252    1.6943    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    2.1979    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -1.9094   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -1.3880   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    0.9729   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8916    2.0834   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287    0.6692   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
219302

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
19 0.5
2 -0.65
3 -0.57
4 0.06
7 0.28
8 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 9 anion
6 1 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000358A600000001

> <PUBCHEM_MMFF94_ENERGY>
12.3469

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.432

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13595269348383931616
12897270 3 18194960979226677951
137420 1 11681714555835594923
14128692 85 18059010695715945262
16945 1 18340489971620234128
18185500 45 18339923714536746146
21040471 1 18116717502716653984
23552423 10 18408884053059856839
24536 1 17822849917485259489
29004967 10 18410301297804480866
5084963 1 14634870863763143617

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.6
1.49
0.94
0.64
0.08
-0.1
0.06
0.68
-0.26
0.01
-0.01
-0.09
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
332.013

> <PUBCHEM_SHAPE_VOLUME>
97.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$