70491486
  -OEChem-04232411523D

 33 35  0     1  0  0  0  0  0999 V2000
    1.6040   -0.7166   -1.6714 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2945    1.9663   -1.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285    1.5732    1.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602   -0.0101    0.7691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830   -0.8349   -0.4228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7787    0.4016   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613    0.0407   -0.3555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2806   -1.9605    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -1.0835    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -2.3113    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901   -0.4857   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904    1.2571   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -0.1329   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    0.1974    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    0.0217   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526    0.7000    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    0.5210   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872    0.8564    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -1.2094   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    0.8543    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    1.1698   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -0.3001   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -1.6584    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -2.8557    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674   -0.7437    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6987   -1.3630    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -2.7522   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250   -3.0717    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    2.7677   -1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089   -0.2381   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    0.9652    2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361    0.6483   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103    1.2433    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4 11  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70491486

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
25
17
23
29
14
9
21
6
31
8
15
30
5
24
33
4
13
34
3
2
27
18
12
20
7
32
22
10
16
19
28
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
11 0.2
12 0.66
13 0.04
14 0.23
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.65
29 0.5
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 0.18
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 12 anion
5 1 4 11 13 14 rings
6 13 14 15 16 17 18 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
04339D5E00000001

> <PUBCHEM_MMFF94_ENERGY>
28.3042

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.649

> <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 18412265055789485946
10680689 15 18130507538818608055
10912923 1 17240481459515505858
11089746 13 17917981772829312320
11132069 177 18187365407025990173
11471102 20 16773801407301612380
11796584 16 18411143516040028470
12236239 1 17023182764135490215
12403259 415 17988650734962620778
12500047 106 18410855477424582334
12596602 18 16443071598995031065
12616971 3 16588021329808161286
12633257 1 18187077373460541420
12730499 353 17846225431855480375
13583140 156 18201433722686188882
13675066 3 18201721803454073390
13760787 5 15430033284184330278
14178342 30 18114185267324791619
14251764 75 17267802966468325489
14573314 32 18343588442922097766
15209294 21 18113332011788288139
15219456 202 18060143154048547766
15375358 24 18060701693080819662
15375462 189 16370721552312496180
17349148 13 14117804621870503646
17844677 252 18339086007325874928
1813 80 15647050418203570902
18186145 218 18131357392603031499
19078846 21 17822006536543598980
19489759 90 18409725192508851383
19862831 5 14477241556806031991
200 152 15195288620457348187
20279233 1 18131356336004361334
20645477 56 18411986862479038843
20645477 70 17060347301306074334
21033648 29 17774715450315802208
21065201 7 18409452518004838090
212916 134 18334848411791532299
231179 274 17846498149562445430
23402539 116 18411695495791621724
23402655 69 16558752286757599792
23557571 272 18341063994020541263
23559900 14 18341059532209027342
3268164 11 18341042012910787455
341906 21 18408317800334594192
3545911 37 18412831269648942415
4028521 119 18131067104506540153
4072396 5 17489298639227461774
495365 180 17845925243701154950
5104073 3 18408324363018567834
542803 24 17749111106102596788
573450 72 17895186744590448642
633830 44 18131064926810181396
77492 1 17023184971796218246
90127 26 18201159953006849418

> <PUBCHEM_SHAPE_MULTIPOLES>
357.56
11.03
1.73
1.32
2.48
0.22
0.16
-4.79
-0.73
-2.7
-0.17
0.74
-0.09
1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.013

> <PUBCHEM_SHAPE_VOLUME>
200.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$