19
  -OEChem-06042102273D

 17 17  0     0  0  0  0  0  0999 V2000
   -0.0719   -2.0399   -0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -1.2765   -0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    0.8387   -0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651   -1.1808    0.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    0.2512    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -0.7189   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -0.3400   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548    1.6002    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866    1.0091    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    1.9791    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -0.1222    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    2.3785    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304    1.3111    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    3.0292    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -2.1535   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -2.1544   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415    0.5791   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.63
12 0.15
13 0.15
14 0.15
15 0.45
16 0.45
17 0.5
2 -0.53
3 -0.65
4 -0.57
5 0.09
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
13

> <PUBCHEM_CONFORMER_ID>
0000001300000001

> <PUBCHEM_MMFF94_ENERGY>
31.0881

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.508

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410289237721105677
13380535 76 18051686651463703021
16945 1 18265612276243776825
18185500 45 18193838364880015806
193761 8 17907298754360357239
20871998 184 18201998824122443447
21040471 1 17980199690696153625
23552423 10 18261112920239286562
241688 4 18411414042427176905
2748010 2 18411696595198001005
369184 2 18336544928147333392
5084963 1 18202282463857525698
66348 1 18267022941035232137

> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
3.46
1.97
0.62
1.05
0.01
0
-0.37
-0.1
-0.53
0.02
0.07
0.03
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.506

> <PUBCHEM_SHAPE_VOLUME>
112.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
