69189856
  -OEChem-04252422493D

 26 27  0     1  0  0  0  0  0999 V2000
    0.2746    0.8139    1.5492 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -1.0493    0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456   -2.0476   -0.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628   -0.3005   -0.7671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    0.3250    0.2474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7396    1.1597   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256    0.2218    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325    0.3413    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -0.2391   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    2.6135   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -1.0476    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    0.4745    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -0.7018   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818    0.0086    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927   -0.5723   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066    0.7982    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843    0.7131   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331    1.1297   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    3.0854    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    2.6987   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980    3.1763   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928    0.9269    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -1.1572   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159    0.1021    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -0.9290   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4201   -1.9326    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69189856

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
22
24
18
10
8
16
21
20
4
13
23
7
2
17
19
6
5
12
3
14
9
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.65
22 0.15
23 0.15
24 0.15
25 0.15
26 0.5
3 -0.57
4 -0.57
5 0.24
7 0.2
8 0.04
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
041FC0E000000001

> <PUBCHEM_MMFF94_ENERGY>
24.3661

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.653

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 18187940499126179428
11578080 2 16590243485151500228
12032990 46 17632304475435727678
12138202 97 18337942381904320445
12186901 62 18335425629742199573
12236239 1 16732983107235105581
12491281 212 17168432562459597088
12500047 106 18264763277289421878
12932764 1 18408885118195798770
13296908 3 18131913745581501682
13581323 91 18186801391625390586
13583140 156 18196905878294974032
13760787 5 16773795896700556368
14144814 61 15430039842298593812
14289901 80 18260264170524962144
15219456 202 18060418014696221904
15309172 13 16415480454054132854
15653759 3 18342739623939631090
16945 1 18408881832477180333
1741750 31 18119242866325386405
17844478 74 18202285809521154128
18186145 218 18272375230938312746
18534176 82 18339916031051451645
19026448 4 18410852140661845408
19026448 5 17603865577197586760
19049666 15 18129102212502313278
19422 9 17167859734149713634
200 152 15791731936160600227
20279233 1 18201996616535574902
20645477 56 18335703776225251021
20645477 70 17131265749625896636
20715346 28 18130780166283826184
21061003 4 17703791452771587257
21639500 275 16558165216515848872
22094290 60 18333450945360464461
22169311 21 18343017753437712910
23402539 116 17749387078740950079
23493267 7 18269269080303652104
23526113 38 17916010274933606869
23557571 272 18409165523789391280
23559900 14 18199466576715636190
25 1 17771339769393959357
2748010 2 17703779358338749632
6049 1 18343862221027542896
633830 44 16415488164048066384
7615 1 16950280698117891204
77492 1 16805321067810630140
8809292 202 18201727296411757506

> <PUBCHEM_SHAPE_MULTIPOLES>
295.82
7.02
1.66
1.33
1.63
0.35
0.1
-1.02
-0.22
-2.04
-0.36
0.29
0.27
1.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.656

> <PUBCHEM_SHAPE_VOLUME>
170

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$