62545158
  -OEChem-04262412493D

 35 37  0     0  0  0  0  0  0999 V2000
   -1.8459   -2.2871    0.3414 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6894   -0.6612   -1.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027    1.2393   -0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155    0.0487   -0.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566    0.1172    0.6747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5380    0.5509    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -0.0976    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.1650    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3656    0.7344   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243   -0.6912    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -0.6169    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574   -0.2184   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078    0.8668    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -0.7586   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167    0.9436    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    1.4714    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -2.0240    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496    1.2806   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284    0.2672   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0535   -0.1520    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622    1.5126    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121   -0.7615    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    0.8778    1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8590    1.4253   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4686   -0.2237   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533    0.6964   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -1.6045   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990    1.4076    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891    2.3253    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998   -2.8496   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3270    1.4038   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6840    2.2561   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2999    0.5997   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    0.7967   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725   -0.2977   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62545158

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
29
16
44
23
39
31
4
6
40
26
8
9
21
27
34
24
17
20
42
36
10
41
38
18
14
33
37
22
11
12
30
25
19
3
35
1
15
32
46
43
28
7
5
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.17
11 0.2
12 0.08
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.11
19 0.56
2 -0.36
26 0.36
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
4 -0.9
5 -0.57
6 0.27
7 0.45
8 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
5 1 5 10 11 17 rings
5 2 3 12 13 19 rings
6 8 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
03BA5D0600000002

> <PUBCHEM_MMFF94_ENERGY>
28.857

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.826

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18337394949430401683
10354089 29 14490192704390924844
106641 1 11963401747423814453
10693767 8 17489024838450396958
11471102 20 17917439743809276522
11796584 16 18260272971478038898
12011746 2 18411702084303426717
12236239 1 16443066122905849752
12403259 415 18339081596515664579
12596602 18 14634871938201851917
12670543 26 18131071506979640409
12730499 353 18411704266579576763
12969540 114 18336252497315602047
13668630 136 15195571199425569453
13862211 1 11239994560450579741
14252887 29 10665221540598355665
14528608 73 18343293761363965837
15003188 100 18342733061752257817
15048467 5 15719113565275061573
15183329 4 17346317077435231517
15238133 3 16588029025920252452
15242439 84 18343308088884371978
17834072 8 18272373078716631254
200 152 16343713135460201642
20281389 69 17385438809021273749
20645477 56 18260830419002788555
20645477 70 17418106390641452094
21033648 29 18335133249980992993
21150785 3 15482671303715354432
21521239 73 17275103912158452407
21637258 2 13542457658035386905
22122407 14 15864649305347642709
221357 26 17989203724845191673
2215653 11 17988933270891114822
22224240 67 12829493670703988857
22289505 5 18343585140161033056
23402539 116 18341612650285780622
23402655 69 18060704995747192011
23559900 14 17988643055492498376
2767999 5 17967529065412217069
2838139 119 17895180105008820269
293599 30 18259984868923048283
29717793 49 16487260962740919673
3004659 81 13902184902679614225
335352 9 18343306955619673974
3472631 163 18114184184807767428
351380 3 12463567375054327917
4340502 62 13767927909904250993
465052 167 10447925087781819753
542803 24 16226047825051094970
59682541 35 9079105640814516310
59682541 52 17775006747750953999
59755656 215 18341050735720047671
59755656 520 18187076270107886599
633830 44 17823135803820716114
8863177 126 12678309761597514573

> <PUBCHEM_SHAPE_MULTIPOLES>
373.16
16.26
1.68
1.13
21.25
0.78
-0.08
-9.56
-7.27
0.58
0.15
-0.19
-0.17
1.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
788.529

> <PUBCHEM_SHAPE_VOLUME>
214.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$