2247379
  -OEChem-04252409233D

 29 30  0     0  0  0  0  0  0999 V2000
   -3.2488   -1.6082    1.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    0.7822   -1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459    1.5091   -0.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    1.8620    1.8095 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7540    1.3195    0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -0.0446    0.4774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807    1.1340   -1.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    1.1697    0.8620 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6360   -0.9523    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -0.6141   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529    0.1803    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    0.0103    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -1.1325    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184   -0.4791    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -1.7488   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   -1.5786   -1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   -0.7826    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830    0.5226   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759   -0.4578   -1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400    0.9089   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    0.6156    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838   -1.8735    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -2.5039   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -2.2070   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246    0.5275   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -0.7009   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -1.1711   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916   -0.2208    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    1.8269   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 28  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
2247379

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.14
11 0.13
12 -0.15
13 -0.18
14 0.03
15 -0.15
16 -0.15
17 0.62
18 0.62
19 0.14
2 -0.57
20 0.69
21 0.15
22 0.15
23 0.15
24 0.15
28 0.37
29 0.37
3 -0.57
4 -0.52
5 -0.52
6 -0.49
7 -0.49
8 0.91
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 donor
6 6 7 14 17 18 20 rings
6 9 10 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00224AD300000001

> <PUBCHEM_MMFF94_ENERGY>
70.2319

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.869

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 16081092606018229619
10366900 7 18340208492432971877
10498660 4 17968100793682764085
10646746 165 18113339691237325102
11132069 177 17748829596702837847
11471102 20 17918277545704769482
11543360 7 17703495645847498007
11615757 297 17418094304102294751
12236239 1 15841554041824973582
12403259 415 18410585006327825994
12596602 18 15502668121346883564
12730499 353 18342461417691911239
12969540 114 18338502068025306767
13214271 11 18260546753550558975
13583140 156 18335413582586281538
13631057 29 14059288724514151930
13760787 5 16845579707583964235
14115302 16 15482659174447954174
14341114 328 16443065027969056372
14739800 52 17169842308877573356
15219456 202 18411984663002251942
15375358 24 18334853905402661957
18186145 218 17846785126329056166
19050596 39 15791733005243505401
19422 9 15985107405107520487
19862831 5 16343979208673411807
200 152 17060059203109958483
20612939 158 17561366180098144604
20645477 70 17846503603865268358
21033648 29 18411416236875896896
21065201 7 17822019700186071875
231179 274 18413107273301645714
23402539 116 17821734944054787710
23557571 272 18115041765555308779
23559900 14 17968104053779596262
23598291 2 16056610815383639634
25 1 17846781849400774250
3060560 45 17775283833788169742
3082319 5 15841550786192128010
341906 21 17748824111771287389
474 4 17346023593571836024
495365 180 18270949159650981739
5104073 3 17895758379452883953
573450 72 16660363705567952747
633830 44 17059798665961730771
77492 1 15913333463600126859
90316 7 16370996391359078045

> <PUBCHEM_SHAPE_MULTIPOLES>
367.3
9.6
1.69
1.5
2.21
0.11
-0.19
3.4
1.16
-0.9
-0.19
0.38
0.02
2.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
799.691

> <PUBCHEM_SHAPE_VOLUME>
196.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$