952237
  -OEChem-05052407373D

 33 35  0     0  0  0  0  0  0999 V2000
    1.3551    1.6756    0.0312 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949    0.2573    0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -2.3635    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5952    1.4131   -0.0295 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6763    2.4792   -0.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -0.8892    0.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -0.0361    0.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289    1.3938   -0.0167 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9040   -0.3503   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142   -1.0771   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603    1.0468    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646    0.9963   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -0.3938   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816    1.7396    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402    0.0796    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397   -2.5729   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6773    1.7070   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -1.2111    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892   -1.0097    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686   -1.9158    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6510    0.1734   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0536   -1.1420   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650   -0.9564   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    2.8256    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643   -2.9500    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -3.0003   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -2.9339   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373    1.1339    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    1.8595   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6020    2.6827    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197    0.8525    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887   -2.9932    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0719   -1.5047   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 31  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 22 33  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
952237

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
10
7
6
9
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 -0.14
11 0.04
12 -0.14
13 -0.15
14 -0.15
15 0.44
16 0.14
17 0.14
18 0.71
19 0.05
2 -0.28
20 -0.15
21 0.22
22 -0.15
23 0.15
24 0.15
3 -0.57
31 0.37
32 0.15
33 0.15
4 -0.52
5 -0.52
6 -0.57
7 -0.49
8 0.96
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 7 donor
5 1 6 9 11 15 rings
5 2 19 20 21 22 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
000E87AD00000001

> <PUBCHEM_MMFF94_ENERGY>
44.357

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.835

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906453230705568398
10595046 47 18339077202252729295
10835480 77 18412258463057293912
11089746 13 17489303131393864984
117890 112 18411136948369666912
12107183 9 17979356352424357714
12236239 1 18130790083500482178
12403259 415 17988357178221684585
12788726 201 17632585920199968520
13073987 5 18407760347976449579
13167372 99 18409446977681369816
13533116 47 17988925535734577658
13785724 45 17835520423661099306
14251764 18 18409449211053599723
14341114 176 18409736144648984981
14933364 13 18410296916943178433
15183329 4 18411981338692186305
15196674 1 18410575089084841643
17844677 252 18337680809747946041
1813 80 16805323292719669862
20281389 69 18260266309550758533
20511986 3 18201990049915785650
20621476 66 18340209596783249705
20645477 70 18341897381539194494
21033648 29 18201428229158890649
21065198 57 18338236075947034427
21279426 13 18339081479965985014
21421861 104 17895741917022826674
23402539 116 18272083920386397597
23402655 69 18413105087047260438
23536379 177 18409166618968719450
23559900 14 18272928362354208032
239999 70 18272658952784715606
29717793 49 17704078365614536558
300161 21 18273210924200081322
3004659 81 18335703811112334458
335352 9 18410856530092334390
34797466 226 17560249144771809380
34934 24 18411978100877877062
3545911 37 18339644550563657650
4073 2 18113623429846826802
4214541 1 18410855481624097281
4340502 62 16443060613101152010
4463277 17 18410856586037509740
5104073 3 18335138700014754707
5283173 99 18411981334323807889
542803 24 18410854386444470522
543358 83 18410013226227657770
6327066 14 18263637378316912301
6328613 192 18336831982703734836
77779 3 18409730685671815623
8272917 22 18412546501181895910
9995097 60 18411699876621340118
9996256 80 18413109489958769299

> <PUBCHEM_SHAPE_MULTIPOLES>
418.18
16.51
2.49
0.59
5.77
0.25
0
-5.98
-0.18
0.2
-0.01
-0.1
0.01
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
905.757

> <PUBCHEM_SHAPE_VOLUME>
232.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$