2201779
  -OEChem-04252423023D

 33 34  0     0  0  0  0  0  0999 V2000
    3.2797   -1.4950    1.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906    1.3975   -1.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550    1.0444   -1.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594   -2.1110   -1.7793 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0913   -2.0469   -0.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554   -0.2696    0.2284 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797    1.1811   -1.2309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -1.5814   -0.9241 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0376   -0.0881    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918   -0.6954    0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199    0.8913   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123    0.6702   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -0.4386    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.2457    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121   -0.8456    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    0.0921    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -0.2677    1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599   -0.3984   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3437    1.3986    1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095    0.1207   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5932    1.9175    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3761    1.2787    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -1.1550    1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    1.8553   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613   -0.5563    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254   -1.9370    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855   -0.5082    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    0.7999   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805   -0.9759    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456    1.9077    2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5512   -0.3455   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567    2.8191    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3489    1.6833   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
2201779

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.62
11 0.62
12 0.69
13 -0.15
14 0.03
15 0.3
16 -0.15
17 -0.18
18 0.13
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.52
5 -0.52
6 -0.42
7 -0.49
8 0.91
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 7 donor
6 14 18 19 20 21 22 rings
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
002198B300000001

> <PUBCHEM_MMFF94_ENERGY>
80.635

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16056606421600382266
11089746 13 18411138048155945832
11370993 144 16298667175342262001
11471102 20 17603307068440809536
11796584 16 17632584808120358974
12236239 1 18408041805714872449
12616971 3 18113898247808422330
12788726 201 18339934701142938584
13675066 3 14851612080593230826
13760787 5 17821728338679429042
14294032 229 18129946664463701009
14386348 63 15985107422487615783
14573314 32 17346602945630768484
15081414 286 16877951555273827660
15183329 4 18408605842458686710
15375358 24 16200426957998339291
15788980 27 18342461443181737490
16752209 62 18059568139632582527
16988056 13 15242307736698752425
17844677 252 17775282793809959232
17870717 6 17274829060326987565
18186145 218 16443344294905055952
18785283 64 14925096909564880102
19433438 15 18408888434089886089
19489759 90 17489305261444390681
20279233 1 16128657453075987899
20511986 3 18336535058418222744
20645477 70 17313099731406118970
21033648 144 17749951188562336564
21033648 29 15267052606278159402
21033650 10 17985856768452998400
21065201 7 17632856425498089970
22849339 104 17845939627741828287
23402539 116 18334857216485012408
23402655 69 18260834812701461328
23557571 272 16917351398586933353
23559900 14 17346598586307606496
29717793 49 18411705344753069846
300161 21 18410008840765290256
3004659 81 18129102230394936494
34797466 226 17274826899827023680
474 4 18114181908707475547
497634 4 17749672995452810319
5104073 3 17386011723457201480
5283173 99 16271370686638650137
542803 24 18408326570541742281
573450 72 18343578542806235019
602551 16 17703789249511373582
633830 44 18041002808350809346
9981440 41 17398952064240271665

> <PUBCHEM_SHAPE_MULTIPOLES>
408.46
13.59
1.74
1.46
4.66
0.4
0.05
-1.93
1.35
-1.61
0.41
0.37
0.15
-2.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
880.94

> <PUBCHEM_SHAPE_VOLUME>
221.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$