53223333
  -OEChem-04202400133D

 28 29  0     0  0  0  0  0  0999 V2000
    1.3607    1.7101    0.5258 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0771    1.3937    0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130    1.2469   -0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -0.3157    0.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319    0.5586   -0.8526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -0.5517   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -0.3844   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644    0.5177    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491   -1.7873   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    0.3514    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.1514    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -1.9535   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -0.8841   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -0.9370    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166    0.0245    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707    0.7389   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478    0.2715    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    1.1518    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -2.6324   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342   -1.8974    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462   -2.9156   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435   -1.0831   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662   -1.5270    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263    1.5067   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882    2.0871    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7702    0.8999   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8125    0.3994    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811    1.4049   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 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>
53223333

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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 0.19
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 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>
032C1FA500000001

> <PUBCHEM_MMFF94_ENERGY>
62.5225

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335980891704323340
11132069 177 17967818249496391407
11471102 20 18343584032027503830
12236239 1 16774079561646312366
12403259 415 18187647947239018757
12730499 353 18411708681341746290
13214271 11 18334856168729354575
13544592 145 18261963950708235710
13675066 3 18186527600830436539
13760787 19 17418371415513688815
14386348 63 18333455334854094194
14993402 34 16200433584784736768
15196674 1 18338798918610662865
15219456 202 18408605859438199254
15375358 24 18334013895308721506
17834072 33 18060415833090355447
18186145 218 18188490164693006437
18785283 64 18045228377518105277
19784866 170 18261112997627650324
200 152 17918272043693453267
20279233 1 18333737918001068986
20510252 161 18261671472362799365
20645476 183 16702014314250833813
20645477 56 18261109699008409885
20645477 70 18201442432895689830
21267235 1 18271536294971526150
22289505 5 18342170012465982188
22854114 59 18411138047506683364
23048698 100 17632300055487229170
23402539 116 18040708199442916703
23402655 69 18201997707620759461
23557571 272 17603869949326536726
23559900 14 17895484617990107502
2916195 48 18260826012224015497
296302 2 18412263947455912423
33824 294 18411139113075869362
34934 24 18341326769047313434
3545911 37 18413111683805693275
4047638 21 18334577936648001154
4072396 5 18341037559277452370
42630746 31 18202001019557697758
449060 50 18410858776117233973
495365 180 18272359858997542770
5104073 3 18188213091941730427
542803 24 16773800290145982747
69090 78 18410572886157307799
77492 1 16774079544450807326
77779 3 18341896260256850231
8272917 22 17988651748248089246

> <PUBCHEM_SHAPE_MULTIPOLES>
340.57
10.59
1.64
0.86
3.42
0.25
-0.01
-3.3
0.54
-1.44
-0.07
0.39
0.04
1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
742.713

> <PUBCHEM_SHAPE_VOLUME>
186.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$