17579278
  -OEChem-05082416093D

 44 46  0     1  0  0  0  0  0999 V2000
   -3.3170    3.1714    1.5912 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120    3.4275   -1.4722 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -2.0740    0.5530 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -2.1419    1.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086   -3.0612   -0.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    1.6730    1.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164    0.8285   -1.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979   -1.9625    0.1159 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8597    0.9262   -1.6844 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -1.1573    1.0438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4585   -1.7202   -1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -0.6114    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102   -1.9567   -1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642   -1.0056   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367   -2.0535    2.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550    0.3012    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -0.5277   -1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263   -0.4792    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    0.7860    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548    0.3665   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017    0.6016    0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -0.2666   -1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556    1.8447    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204    1.9533   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    3.0583    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2000    0.0794   -0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -0.2876    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -0.6927   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591   -2.4118   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -1.8090   -2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -2.9845   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -2.4319    2.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -2.9268    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -1.5196    2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    0.6342    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902   -0.8465   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372    0.4805    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -1.0645   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    3.6358    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831    3.2843    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706    3.3455    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0396    0.5761   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099   -0.9360   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3974    0.0448    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 22  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17579278

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.5
11 0.36
12 -0.14
13 0.14
14 -0.14
16 -0.15
17 -0.15
18 -0.01
19 0.08
2 -0.18
20 0.08
21 -0.15
22 0.16
23 0.18
24 0.49
25 0.28
26 0.28
3 1.45
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.65
5 -0.65
6 -0.36
7 -0.36
8 -0.85
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 acceptor
6 12 14 16 17 19 20 rings
6 8 10 11 12 13 14 rings
6 9 18 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
010C3D0E00000005

> <PUBCHEM_MMFF94_ENERGY>
80.2323

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.643

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18270953558077482797
10646746 165 18411421743498483234
10764073 3 16117361895083396058
10928967 22 7997686545077004664
11552529 35 13696165044990880953
11640471 11 17895463735958983843
12788726 201 18337376232855021375
13103583 49 13335017140744183677
13583140 156 18411140277143947130
13944108 23 17110718969495645773
13965767 371 17605823716980240757
14251757 17 18131361803745285264
14251764 30 13685429440028784445
14251764 38 18341893056180281264
14713325 29 18271258199960179451
14739800 52 18191279728524268912
14950920 106 14056719019695781964
15961568 22 17760083317114792516
21864079 5 18127691526768986193
22393880 68 17346873425507019340
23402539 116 14620531008061667262
23557571 272 18337965604887890095
23559900 14 18201162027846091430
238 59 17274523374287339405
2838139 119 18339345405722440684
341906 21 18188201104603811824
508706 21 18336539503641042661
5252454 2 18188209788911860637
5895379 119 17484513434940704545
7808743 9 18187650180326873509
7970288 3 11743539003987268749
9849439 229 17969775277379083061
9981440 41 18340752798102634435

> <PUBCHEM_SHAPE_MULTIPOLES>
509.22
10.7
3.7
1.97
7.55
1.44
0.25
8.82
-3.19
-3.4
0.77
-0.34
-0.11
1.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1056.134

> <PUBCHEM_SHAPE_VOLUME>
294.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$