53223349
  -OEChem-04232406023D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.9218    2.1754    0.8137 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193    0.1213   -0.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    0.8062   -0.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027   -0.9135    0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    0.7664   -0.7557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -0.0663    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -0.1363    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    1.1032    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168   -1.1727   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -1.0722    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598    0.0594   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160    1.1660    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101   -1.1100   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -1.0824    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -0.1694   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458    0.7261   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514   -0.1551   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8174   -1.0461   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -2.0916   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -1.7803    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162    2.0797    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259   -2.0050   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -1.8075    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    1.4716   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8876   -0.8200   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6375   -1.8933    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911   -1.2875   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    0.8061   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53223349

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
9
3
7
4
8
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 0.09
16 0.16
17 0.63
18 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.5
3 -0.65
4 -0.57
5 -0.62
7 0.31
8 0.19
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 17 anion
6 5 7 10 14 15 16 rings
6 6 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
032C1FB500000002

> <PUBCHEM_MMFF94_ENERGY>
62.4452

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18412263960646613647
11471102 20 17675926499814024638
12107183 9 17615966608366559810
12236239 1 18334294262326210167
13288520 33 18272933812741253951
13533116 47 18335416842761747802
13862211 1 18272366503839496319
14115302 16 18261116321811148167
14386348 63 16343707637891344367
15048467 5 17821443552483367605
17834072 33 18408885156866393582
17862501 102 18408601436075266400
187816 3 18334013904352291451
200 152 18334293171589081255
20279233 1 16487260984046828031
20510252 161 17916871205676427841
20645477 70 16515952671686994882
21267235 1 18411144640566566195
2297311 6 17846790593611440396
23402539 116 18130782352627817597
23402655 69 18186796946576812997
23557571 272 17632585924210273888
23559900 14 18270959158941436888
26918003 58 17966971629811662579
29717793 49 18411136909403829350
34797466 226 17489314130968848188
3545911 37 18334576845283404162
4463277 17 18342458149559168777
474 4 17822581624217179476
5104073 3 18410858801644458464
542803 24 18259987067360637476
7495541 125 17418087762856430346

> <PUBCHEM_SHAPE_MULTIPOLES>
340.57
11.39
1.42
0.85
0.45
0.3
0
-2.05
-1.43
-0.48
0.2
0.3
0.04
-1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
742.186

> <PUBCHEM_SHAPE_VOLUME>
186.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$