16226864
  -OEChem-06202408573D

 34 35  0     0  0  0  0  0  0999 V2000
    5.5636    1.9401   -0.2291 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433   -1.6151   -0.3662 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236   -0.0934    2.1380 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -2.3007    0.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051   -2.0674   -1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685    0.4470    1.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -1.4745   -0.2735 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -0.5926    0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.6424   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030   -1.1396    1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -0.8544   -1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   -1.3530    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    0.0843   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.2447    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378    0.6470    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229    0.8652   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    0.9349   -0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    1.9903    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838    2.2085   -1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217    2.7711   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    0.4188   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069   -0.9279   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441   -1.7852    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -0.0952    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   -1.8965   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693   -0.2269   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -1.0732    2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -2.4100    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417    0.4498   -2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    1.5832   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    0.2049   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    2.4281    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791    2.8167   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025    3.8170    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16226864

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
32
23
46
28
38
35
19
21
40
53
49
29
31
50
25
42
16
60
47
27
45
58
52
13
56
4
22
57
34
9
11
10
48
51
8
20
36
2
30
55
33
61
44
12
15
39
7
14
3
18
24
17
59
5
54
41
43
26
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.29
10 0.36
11 0.3
12 0.3
13 -0.01
14 0.57
15 0.19
16 -0.15
17 0.35
18 -0.15
19 -0.15
2 1.45
20 -0.15
29 0.15
3 -0.19
32 0.15
33 0.15
34 0.15
4 -0.65
5 -0.65
6 -0.57
7 -0.85
8 -0.66
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 13 15 16 18 19 20 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00F79A3000000001

> <PUBCHEM_MMFF94_ENERGY>
34.0428

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.39

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18060132129078697000
11552529 35 16878517863701562722
11640471 11 18263630776054826867
12173636 292 17917716743087296769
12788726 201 18268409382760648047
13134695 92 17039224317079238247
13994607 96 18201721764462167029
14123260 362 18342457036761790452
14142880 1 18335139787148051197
14178342 30 16588314851519447122
14251751 93 18339084890608341812
14251764 30 12246524943668055157
14251764 75 18125167039107963033
14957384 54 18116705210536232888
15099037 8 10087630524822850218
15209294 21 17967530177703102244
15342168 16 18198346148207043857
1741750 31 18340200795714440259
18186145 218 18201728310387679174
18981168 100 18201170848996137367
19862831 5 13901905579375952396
20361792 2 8717382833683443875
21731516 1 8501782926928790767
21756936 100 17896336847307800604
21864079 5 18125724482796661745
22907989 373 17988912397233992573
22956985 138 16097981422375167914
23557571 272 18129947913085543135
23559900 14 17631172988225469462
23728640 28 8141818196035994101
27216 239 18260835873474286393
3268164 11 18058442265505547782
4921388 177 10519714388145069700
5262128 65 14691697988652942513
7808743 9 18412266125273746704

> <PUBCHEM_SHAPE_MULTIPOLES>
382.47
8.57
2.69
1.66
11.94
0.69
0.1
6.35
0.4
-1.94
-0.2
-0.67
-0.17
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.446

> <PUBCHEM_SHAPE_VOLUME>
224.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
