35746191
  -OEChem-04182411093D

 37 39  0     0  0  0  0  0  0999 V2000
    2.3409   -0.5446    1.5586 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052    0.4899   -1.7816 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412   -0.7800   -1.7247 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088   -1.0396   -0.2486 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -4.6618    0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -3.2618   -1.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    0.0966   -0.6146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -1.3731    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.5220    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -0.5969    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006   -0.8864    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    0.9101   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -2.8775    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    0.4992    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    0.7312   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    1.4792    1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834    2.2554   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4092   -0.0879   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    1.0716    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    1.5660   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    2.8246    1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    3.2127    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881    1.8938   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906    2.1391   -1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177   -3.5820   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027   -1.5608    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921   -3.0118    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470   -3.3743    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    1.2009    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218    2.5830   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674    0.8844    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    1.7644   -2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    3.5695    2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455    4.2602    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739    2.3468   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564    2.7814   -2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122   -5.1307   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 25  1  0  0  0  0
  5 37  1  0  0  0  0
  6 25  2  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  1  0  0  0  0
 17 30  1  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  0  0  0  0
 20 24  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35746191

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
4
32
31
10
17
33
30
34
9
15
28
7
14
26
20
23
24
18
29
21
25
22
12
19
3
11
35
8
2
6
5
13
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.08
10 0.33
11 -0.18
12 -0.14
13 0.2
14 0.04
15 0.23
16 -0.15
17 -0.15
18 1.16
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.66
26 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
4 -0.34
5 -0.65
6 -0.57
7 -0.57
8 -0.09
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 5 6 25 anion
5 1 7 10 14 15 rings
6 14 15 19 20 23 24 rings
6 9 12 16 17 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0221718F00000001

> <PUBCHEM_MMFF94_ENERGY>
59.8433

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10940486 97 17695898939169737551
11370993 144 13190610690083791132
11582403 64 16268219576824132162
11640471 11 18335705979279846761
121448 382 18272934955239705448
12173636 292 18266198238816729456
12539773 59 16527843052021518292
12633257 1 12757143606282876948
12788726 201 17901666295873843650
13149001 5 17767395043647833643
133893 2 18118408341057384786
13911987 19 18264491852768428965
17349148 13 18408884049197516728
17492 54 18190447454288699471
17980427 23 18048291389484817474
1813 80 17469886580412426378
18981168 100 17827109262433185627
192875 21 18335133215563621616
20715895 44 17607783038438746005
20775438 99 16978118382544532063
21033650 10 17773345420743391748
21524375 3 18187364363338355192
21731516 1 10447638059354587616
22907989 373 18121801666005812644
23366157 5 18118685409292362562
23419403 2 16911442872133326810
235170 7 16773801398380251972
23557571 272 17768251576534131600
23558518 356 18122626051072462699
23559900 14 17840286849078350859
23566358 27 18194693561968135827
340366 18 17477482006895000765
352729 6 18335986449445116074
4017518 198 18271800200092292454
4409770 3 18120380006045578858
474 4 18188209780131911785
9981440 41 18409448085487299978

> <PUBCHEM_SHAPE_MULTIPOLES>
479.8
7.65
4.36
1.69
2.96
4.53
0.19
-6.19
2.79
0.36
-0.22
-0.24
-0.37
-1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1039.779

> <PUBCHEM_SHAPE_VOLUME>
265.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$