2295461
  -OEChem-05112401473D

 30 32  0     0  0  0  0  0  0999 V2000
    2.2684    1.6803    0.0619 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345   -0.0385    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412    2.6103   -0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9114   -1.2583   -0.0471 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9725   -2.2868   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    0.2960    0.0559 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713   -3.3680    0.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459   -1.2143   -0.0231 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8637   -0.0225   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -1.1965    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    1.3013    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735   -0.5202    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    0.8402    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216   -0.9183    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885    0.1895    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -2.2671    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    1.4663    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    1.2384    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    2.1230   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917    0.0190   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196    1.3262   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8258   -0.1142    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -0.0332   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212   -1.6022    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594   -1.9949   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228    2.0835   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175    1.6466    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -0.5928    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909    3.2018   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445    1.6690   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7 16  3  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 21 30  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
2295461

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 0.18
11 0.18
12 -0.18
13 -0.14
14 0.02
15 0.1
16 0.54
17 0.71
18 0.05
19 -0.15
2 -0.28
20 0.22
21 -0.15
28 0.37
29 0.15
3 -0.57
30 0.15
4 -0.52
5 -0.52
6 -0.49
7 -0.56
8 0.96

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 acceptor
5 1 12 13 14 15 rings
5 2 18 19 20 21 rings
5 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002306A500000001

> <PUBCHEM_MMFF94_ENERGY>
52.7157

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.019

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412263922087184735
108634 29 18336559286661425450
11488393 25 17344647945633557838
11578080 2 17025424492213794574
11806522 49 18408605855412341780
12107183 9 17476081224501417409
12596602 18 17203612618338113467
12788726 201 17058369163897565713
12839892 36 18265879307773355978
13167823 11 18410853248378324900
13402501 40 18336267941770520219
13631057 29 18343017826599830395
13862211 1 18408321073600658346
13911882 115 18131080324384482446
14528608 73 18408045117588689196
14617045 38 18411705391881931819
15196674 1 18410855443206872400
15352361 1 18410574007074719497
17349148 13 17967256381816907736
17492 89 18266739078125984762
17844677 252 18413396436048802720
18681886 176 18409165537391640072
19591789 44 18340203085185119166
200 152 18272087184224218177
20028762 73 18272086106778693110
20261772 1 17988638631438968886
20645477 70 18263925449887998826
21054139 6 18408882953796369862
21267235 1 18411144648929465637
21421861 104 17826794729130140824
21618674 54 18337107848215247189
21673915 165 18411136943700348214
21709351 56 18187362125523595084
221490 88 18336833107536435688
22393880 68 18338238137773877950
23402539 116 18259700082162718020
23559900 14 18052249601317111930
239999 70 18272937085939038918
2871803 45 18408599271106008259
33824 294 18337390444547713322
3545911 37 18410293567169738189
4073 2 18187372033817656226
4214541 1 18410855434754458121
4325135 7 18334297591068419604
474229 33 18410292532129878218
5104073 3 18342453708209629040
5486654 2 18410859901583249500
59755656 215 18408603647662105767
7495541 125 17988638623334441360
77779 3 18411700950331898720
9709674 26 18335990774477124307

> <PUBCHEM_SHAPE_MULTIPOLES>
397.6
12.85
2.8
0.6
3.35
1.37
0
1.83
-0.5
0.81
0.03
-0.12
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.791

> <PUBCHEM_SHAPE_VOLUME>
219.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$