20263401
  -OEChem-05032423573D

 35 37  0     0  0  0  0  0  0999 V2000
   -3.5586    1.7776    0.5893 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    2.0330   -1.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976    1.5350    2.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    2.5073    0.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052    2.3060   -0.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226   -2.1890    0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347    0.1749   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -1.6116    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -0.4622    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -0.4127   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932   -1.6363   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910   -2.2382    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -1.6684    1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    1.3813   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1655    0.1841   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073   -0.3633    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542    0.1255    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -2.3619   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    1.9510   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    1.3242    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -0.5416   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957   -1.8145   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414    0.0611   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -3.2031    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541   -3.1720    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -2.1756    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866    0.1936    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5040   -0.3468    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -3.3545   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975    2.8843   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0985   -0.1394   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    1.7680    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313   -2.3803   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    2.8428   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685    2.3526    2.5542 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 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  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 22  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20263401

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
40
13
31
48
7
2
44
30
11
21
43
10
19
49
39
32
12
45
29
26
9
35
18
42
33
41
38
24
36
25
15
16
28
37
34
23
4
22
47
5
6
46
3
27
17
20
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.49
10 -0.15
11 0.1
12 -0.15
13 -0.15
14 0.08
15 -0.01
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
35 0.5
4 -0.65
5 -0.65
6 -0.6
8 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
4 1 3 4 5 anion
6 11 15 16 18 21 22 rings
6 7 8 9 10 12 13 rings
6 7 9 14 17 19 20 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>
5

> <PUBCHEM_CONFORMER_ID>
013531E900000001

> <PUBCHEM_MMFF94_ENERGY>
71.7843

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.828

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17894908508520128754
10498660 4 18131632270462567889
10646746 165 18059851792299539538
10670039 82 18411989087251096996
11640471 11 18340494382583295891
12107183 9 18049714123108546202
12236239 1 18338227258210689166
12422481 6 18045757045891078090
12633257 1 17313088775055193170
12788726 201 18200021967395215735
13257819 101 16557038273511975256
13583140 156 16515680078443825467
14251764 38 17986106538118631184
14464042 87 18341327898692056919
14739800 52 18055048099481930808
14767858 380 18128514043672198445
14790565 3 17896610655821187868
15475509 8 18337121056221098430
17357779 13 14908186356421512458
17492 89 18410571773465983087
17810953 82 18193562159976539457
17818456 19 18129093421026297818
20511986 3 18337371799578021973
20715895 44 17905037050716811941
20739085 24 17894912880870623942
21033648 29 16081357532269892127
21033650 10 17986416527445684932
21503847 285 18262521381992392906
21864079 5 18409172086525494451
22849341 161 17973723572026247498
235170 7 16056884645197523484
23557571 272 17632581577671552819
23559900 14 17702946907815005662
2838139 119 16915077759693009128
3268164 11 17560795576233446695
341906 21 18059564802463397738
3459 110 17532109330765419531
3472631 163 18272652316506303157
38570 142 17825418334336466452
46194498 28 14188418535866792345
469060 322 18195265501462272659
474 4 18113613508340295986
5048184 11 18411142402830790593
5104073 3 18260822718142355842
5895379 119 18202285779957491120
6328613 192 17970633107466485956
633830 44 18334298686607158238
7064713 232 18340760455939463648
7808743 9 18201440255193984745
9981440 41 18336824285747911490

> <PUBCHEM_SHAPE_MULTIPOLES>
428.14
10.78
3.02
1.27
0.88
0.38
0.14
4.95
0.47
-1.57
0.07
-0.39
0.27
-2.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
931.311

> <PUBCHEM_SHAPE_VOLUME>
233.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$