53223365
  -OEChem-04232419143D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.7922    2.5402    0.5510 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161   -1.7277   -0.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708    0.4088   -1.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2317   -1.1090    0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    0.7527   -0.8345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585    0.2240    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    0.0278    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061   -0.8574   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936    1.4903    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886   -0.6727   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.8465    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762    1.6750    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236    0.5935    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568   -0.9857    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -0.2567   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    0.5912   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323   -0.3804   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190   -1.4673   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.8499   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -1.4103    1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914    2.6615    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868    0.8078    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471   -1.6653    1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843    1.1964   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0255   -2.4164   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8062   -0.7741   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8576   -1.1296    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0464    0.3168   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  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  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  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>
53223365

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 0.08
11 -0.15
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 -0.15
9 0.19

> <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 11 14 15 16 rings
6 6 8 9 10 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>
032C1FC500000002

> <PUBCHEM_MMFF94_ENERGY>
62.4622

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 18334017168622355952
11045515 52 17967529090981950981
11046707 91 18413669119411412083
11578080 2 17898539125453042845
11806522 49 18334012804713952470
12107183 9 17543909010360751162
12236239 1 18187366514995631495
12553582 1 18269541879895304703
13167823 11 18409728426798774714
13288520 33 18342739611249985911
13760787 5 17022911125271931166
13862211 1 18270959150520677711
14576447 43 18260543450304223754
17349148 13 17822293461844156410
17834072 33 18334859424382902902
17862501 102 18334573517137112298
18222031 100 18059280072270981951
200 152 18259703410804375483
20300324 65 18411421704405999289
20645477 70 15574980737921671418
20871999 31 18335693932639840685
21267235 1 18409737278705155819
21426921 1 18340205194236036289
22646028 1 18260828189703648326
2297311 6 18060430105224436508
23402539 116 18412259519471075133
23402655 69 17968373442617732365
23557571 272 17988932153814645221
23559900 14 18341323482986031489
29717793 49 18408602556571529823
34797466 226 17775013439990768596
4214541 1 18411418371448132364
465052 167 18126852818820490511
474 4 17677340562136303172
5104073 3 18341895203294093080
57096353 35 18187652422167666806
573450 72 18337104562654832912
7495541 125 17775562070148321512
77492 1 18186805742490545401
7970288 3 18199179767047510607
8863177 126 17828210119220201803
9709674 26 18410865334464385750

> <PUBCHEM_SHAPE_MULTIPOLES>
340.57
10.6
1.72
0.88
2.98
0.58
0
-4.22
-1.56
-1.72
0.2
0.5
-0.01
-1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
742.199

> <PUBCHEM_SHAPE_VOLUME>
186.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$