59692258
  -OEChem-04252421233D

 28 29  0     0  0  0  0  0  0999 V2000
    2.6534   -0.5673    0.0760 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -1.2612   -1.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413    0.2610    0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612   -1.5936    1.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623    0.0336    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    0.9647   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509    0.4940   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607    0.5043    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513   -1.3408    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -1.7907    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -0.8750   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389    2.3390   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    1.8733    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815    2.7890    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243    1.4238   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -3.2540    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -2.1077    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466   -1.2323   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238    3.0907   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406    2.2679    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    3.8548    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    2.0637    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991    2.0451   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772    0.8828   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696   -3.6711    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -3.4629   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -3.7740   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -2.0390   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59692258

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 0.14
17 0.15
18 0.15
19 0.15
2 -0.68
20 0.15
21 0.15
28 0.5
3 -0.65
4 -0.65
7 -0.14
8 -0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
038ED4E200000001

> <PUBCHEM_MMFF94_ENERGY>
44.8313

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.529

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17841692038541300623
10967382 1 18338233752374768177
11132069 177 18412540981642186952
11578080 2 17243262111442681548
11680986 33 18196646513435668097
116883 192 18198340848270057559
12382932 28 18413102887981729088
12553582 1 18409726266155749410
13140716 1 18338797917661561833
14178342 30 18123177159194595321
1420 336 18410293631404083843
14790565 3 18123486993793381969
15001771 113 18338801250677586985
15309172 13 18267029345163838657
15375462 175 18122630452791136706
15375462 189 18114179731021568626
15442244 35 18339079410145117499
16752209 62 18048594824418347732
16945 1 18338234869003026553
17990270 104 18268995465059116094
193761 8 18194400228412666873
19591789 44 17907869400979465097
19868273 325 18410294726383205087
20028762 73 18201721774033543535
20510252 161 18056194670386178808
20511035 2 18129653235495311269
20588541 1 18342740676217284924
20645476 183 17822875090246623951
20645477 70 17691964182523357783
20905425 154 17980488084949308116
21197605 99 14371425009328507722
21501502 16 18193560192754449653
23184049 29 18266176321519509559
2334 1 18194402414387308345
23402539 116 18198326395171797798
23419403 2 16471975608079100929
23463225 33 18335981969582833017
23552423 10 18118120509539254925
23557571 272 18271533069582702294
23558518 356 18045782548895334081
23559900 14 18341895161298993598
2748010 2 18338795727455139285
34934 24 18409440388948245680
43471831 8 17832143823108411483
589210 1 18193837274127186097
7364860 26 18054227910303273408
74978 22 18409726304910402429
7832392 63 18410570716734099571
81228 2 18268437840976028704
8809292 202 18410577271097039566
9709674 26 18343303699253891222

> <PUBCHEM_SHAPE_MULTIPOLES>
315.51
4.99
3.2
0.75
1.16
0.25
0.07
0.92
0.07
-1.22
-0.03
0.35
0.21
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
673.772

> <PUBCHEM_SHAPE_VOLUME>
176.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$