979735
  -OEChem-05102411063D

 36 39  0     0  0  0  0  0  0999 V2000
   -5.9778   -0.0943    0.0637 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520    4.8142    0.0020 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.7787    2.3638   -0.3481 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -3.3703   -1.5632 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965   -1.4177    0.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    0.8742   -0.0617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947   -1.1622   -0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    0.3459   -0.1429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379   -0.0215   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282   -1.2621   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534    0.1315   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367    2.2652   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -2.5464   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3793    0.8653    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908    2.9534   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487    2.2147    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108   -0.3409    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939   -3.2358    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239    0.3328    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735   -4.4499    0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -4.6462   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645   -0.4393    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    1.7083    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1964    0.1933   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901    2.3409   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2593    1.5834   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    2.7513   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    1.2873   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716    2.7871    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -2.8969    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -5.1448    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -5.4781   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324   -1.5227    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842    2.3429    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0992   -0.4097   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256    3.4255   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 23 34  1  0  0  0  0
 24 26  2  0  0  0  0
 24 35  1  0  0  0  0
 25 26  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
979735

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.11
10 0.23
11 0.14
12 -0.18
13 0.04
14 0.16
15 0.11
16 -0.15
17 0.54
18 -0.15
19 0.09
2 -0.11
20 -0.15
21 -0.11
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.18
27 0.15
28 0.37
29 0.15
3 -0.18
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.08
5 -0.57
6 0.33
7 -0.57
8 -0.49
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 hydrophobe
1 5 acceptor
1 8 donor
3 6 7 11 cation
5 4 13 18 20 21 rings
5 6 7 9 10 11 rings
6 19 22 23 24 25 26 rings
6 6 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000EF31700000001

> <PUBCHEM_MMFF94_ENERGY>
71.3617

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.786

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18050568440250433845
10411042 1 17473264756864131450
1100329 8 18120657096134869725
11297010 23 17835789812156195733
12107183 9 17758670053862439672
12173636 292 18411130355241530956
12390115 104 18342190937509952416
12788726 201 18121204644114431042
13540713 4 17972045735015608557
138480 1 17545881529673240978
13911987 19 18263909060451255045
140371 6 17188669374969725523
14251757 5 18268715081373532792
14466204 15 18195237828771745264
14508225 48 17621870315909499743
1454969 45 18412541046847483135
14790565 3 18337674122726836064
15042514 8 18120660394443088187
15131766 46 15504361490171925796
15230672 131 18409173187234978678
15463212 79 18336536214043760034
15664445 248 17479180760570736718
15927050 60 18412263956321115254
16087824 20 18266739276786730935
18785283 64 17978229353143036827
20101258 96 17761500591929046602
20286276 3 17979077085857129259
20771845 165 18271259261206849300
21033648 144 18041271076466647709
21033648 29 18342448262065088088
21133410 127 17825674352700357004
21133410 171 16973866503342360534
23366157 5 17901672570630892243
23559900 14 17693368941686736303
249057 3 18410013252472000926
25019877 29 18271531974023177399
283562 15 18411981369363709817
3298306 158 18270123401007622574
3411729 13 18265896844071876315
350125 39 18410575093528054281
3610482 184 17897458405155830924
4073 2 18190461757220781152
5265222 85 18411147935481728934
59755656 520 18337385041120243670
6138700 20 18052543162828471470
6700243 42 17333697084956356484
7808743 9 18338232769175768024
9981440 41 18336266760659373185

> <PUBCHEM_SHAPE_MULTIPOLES>
531.86
11.89
6.17
0.85
10.02
3.24
0.1
-13.42
0.46
-2.18
0.47
0.03
0.67
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1130.23

> <PUBCHEM_SHAPE_VOLUME>
305.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$