59659042
  -OEChem-04262418463D

 34 36  0     0  0  0  0  0  0999 V2000
    3.3355    1.7063    0.1166 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145    0.8988    0.0585 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488    2.6545   -0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    2.0322    1.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    1.7527   -0.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -1.6169   -0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    0.0703    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -0.2021    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178   -1.5082   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773   -1.0062   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -0.4203   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -2.5778   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104   -2.3138   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186   -0.1500   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580   -0.7905   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    1.1171   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -1.1557    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588    0.3728    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593    1.3785   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -0.8943    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7238    0.6526    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -3.6030   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8016   -3.1519   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227   -0.4785   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653   -0.0839    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811   -1.7242    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463    1.9349   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755   -2.1502    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7153    2.3671   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794   -1.6862    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1536    0.4387   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2382    0.0404    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9241    1.6999    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352    3.6225   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 34  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59659042

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.49
10 -0.14
11 0.33
12 -0.15
13 -0.15
14 0.05
15 0.14
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.08
20 -0.15
21 0.14
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.68
30 0.15
34 0.5
4 -0.65
5 -0.65
6 -0.57
7 -0.01
8 0.04
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
4 1 3 4 5 anion
5 2 6 8 9 11 rings
6 14 16 17 18 19 20 rings
6 7 8 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
038E532200000001

> <PUBCHEM_MMFF94_ENERGY>
53.7986

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.725

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17978229353581646662
11045977 3 18187370934554292331
11405975 8 18408886209460532931
11471102 20 18411700963364331326
11578080 2 13625254250476386020
11595378 159 16081359718408187333
12107183 9 17620760479554215091
12236239 1 17489304157822405279
12403259 327 16588298453624799136
12403259 415 18113613448606250125
12616971 3 18060128826317151983
12730499 353 18409456894381191179
13140716 1 18339352080729535074
13533116 47 18343302535686752561
13836976 161 18202001010482616174
13955234 65 18341328911946149682
13965767 371 18046321284161367912
14170010 4 18342735192113786234
14341114 176 18335990809142466825
14528608 73 18343300396698158751
14790565 3 17831025984887429836
15196674 1 18409730685972359575
15536298 74 18412263938834140949
15961568 22 17458349679643034340
16992752 21 17542788604346386330
17834072 33 18272085007329731983
17844677 252 18339368457460634625
18681886 176 18202275892948466162
200 152 18059851728260223219
20612939 158 18411142419804567685
20645477 56 18187083928213273879
20645477 70 18272090461331699015
21033648 29 17604139342929827029
21065198 57 18336828598369498323
21267235 1 18339651039884987870
21315763 129 18336262354054484461
21452121 103 18341322362516090400
21709351 56 18411130338077590215
221357 26 18340487763959675389
221490 88 18336273378835061427
22289505 5 18338232670148771228
23227448 37 18340768247015465575
23557571 272 17386286493899876277
23558518 356 18046901860380996970
23559900 14 18409166614605089331
239999 70 18342462491349657774
245318 6 17026860763638134220
29717793 49 17560805390101777767
3004659 81 18334013865528741600
3060560 45 18059861632370795678
335352 9 18410857651358425502
350125 39 18410012122468580852
3545911 37 18408324367729772015
4073 2 18040723597322952267
4214541 1 18337391544138358333
42630746 31 18342175557453130726
474 4 18334860557953796392
495365 180 17988634233866990530
5104073 3 18408888425974862003
543358 83 18340773615507878698
59755656 215 18408889520521375022
633830 44 18261385667800552599
7364860 26 18341612599178767598
77779 3 18409731738329095831
7808743 9 17905325487803776448
8272917 22 18412830165974495710
9709674 26 18335426776799751995
9999458 23 18333732416649220374

> <PUBCHEM_SHAPE_MULTIPOLES>
417.28
12.6
2.5
0.75
13.7
0.17
-0.11
2.48
-0.14
-2.94
0.04
-0.3
0.23
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.117

> <PUBCHEM_SHAPE_VOLUME>
233.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$