1475337
  -OEChem-05052417473D

 42 43  0     0  0  0  0  0  0999 V2000
    2.3741   -4.1550    0.6023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -4.6880    0.5837 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9859   -1.5491   -0.5561 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.8487   -1.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644   -1.8269   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -2.2518   -1.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153    2.6476    0.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250   -1.3963    0.5856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045    0.9286   -0.8231 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -0.5517    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    0.7520    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    1.8139    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    0.8934    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834    3.1753   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -3.0023    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.0285   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687    2.1079    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -3.2101    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    4.4734   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089   -2.2268   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -0.3476    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785    0.3938    1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922   -0.0592   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124    1.4185    1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2916    1.6436    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7795    2.8372   -1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -0.3996    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   -1.0819    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    1.7118    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927    0.0696    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    3.8521   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7478    2.2095    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296    4.6444    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    4.4794   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    5.3142   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -1.5399    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    0.1934    2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191   -0.5783   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742    2.0187    2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3279    1.9462   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087    3.1075   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4906    3.6664   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  6 20  2  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 36  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1475337

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
20
32
14
66
53
24
5
52
47
27
73
72
63
23
16
36
54
67
19
51
75
45
43
46
31
62
74
60
42
56
28
69
58
35
30
71
13
55
29
41
44
57
64
68
15
21
26
59
11
4
33
48
10
2
50
61
34
65
70
12
3
49
9
37
17
7
38
22
18
39
6
8
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.14
10 0.25
11 -0.14
12 -0.15
13 -0.15
14 -0.14
15 0.12
16 -0.15
17 -0.15
18 0.15
19 0.14
2 -0.14
20 0.62
21 0.12
22 -0.15
23 0.16
24 -0.15
25 0.39
26 0.28
29 0.15
3 1.21
30 0.15
31 0.15
32 0.15
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.65
5 -0.65
6 -0.57
7 -0.36
8 -0.55
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
6 11 12 13 14 16 17 rings
6 9 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0016830900000001

> <PUBCHEM_MMFF94_ENERGY>
75.5525

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.467

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 17763193836047704828
10675989 125 18268146461763295649
10937287 8 18338796818192255224
1100329 8 18411703162904876450
11059845 2 18051381224009083760
12107183 9 18263064631447389960
12633257 1 18262503858536238304
12788726 201 18052521459946995011
13134695 92 17904202529432495375
13583140 156 18191316970771462379
13590594 115 17762902061169563154
138480 1 17978229353042732138
13965767 371 18040426694517362846
14251751 93 18053670462572009032
14251764 75 18341905086499760993
14713325 29 17834688466967442354
14790565 3 18192152814193724852
14848178 96 18342177756292003840
15439362 3 18412267220806853288
15848702 68 18266740186374733486
15961568 22 16106977639462122192
16988056 13 18049156666455135308
21388113 180 18334571296692729453
21475661 188 18408886200501196343
21860390 5 18057607551264571670
23558518 356 18340764948264758990
23559900 14 18120654631029409579
283562 15 17906166605007846698
474 4 18341327787001808219
5048184 11 18341334495271641864
550186 7 17406856432448042452
57124632 79 18410853231230312465
6034566 193 18337398265536037837
7808743 9 18122628511666671488
9849439 229 18335988652821341565
9981440 41 18337949107691322203

> <PUBCHEM_SHAPE_MULTIPOLES>
509.22
10.4
6.47
1.22
5.69
3.18
0.01
-15.74
-0.44
-3.05
-0.33
0.84
0.02
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1047.448

> <PUBCHEM_SHAPE_VOLUME>
295.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$