3617804
  -OEChem-05191306533D

 40 42  0     0  0  0  0  0  0999 V2000
   -9.0500    0.8907   -0.1219 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.5882    2.3607   -1.6180 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    2.2592    0.8100 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977   -0.6246    0.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -2.1712   -0.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    0.0050    0.2394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -0.1609    0.0261 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -0.2364    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402   -1.1558    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007    0.5226   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852   -0.1162    1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.4795   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -1.6304   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    1.4018   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   -2.7918   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    0.3911   -2.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    0.7628    1.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066    1.5220    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -1.3383   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648    0.0845   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838    0.6527    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3365   -0.9248    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9215    1.3276   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7099   -0.6834    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2948    1.5691   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1891    0.5636   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450   -0.6998    2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -3.1445   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   -3.7467   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998    1.3783   -2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474   -0.1226   -2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -0.1593   -2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.8565    2.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1180    2.2026    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    0.6167    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.1536    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9728   -1.8988    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680    2.1132   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3932   -1.4776    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6529    2.5412   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 14  1  0  0  0  0
  3 21  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 19  2  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3617804

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
36
43
30
19
17
34
28
14
40
39
33
45
37
44
42
16
13
24
38
46
20
35
7
32
31
8
9
41
11
18
23
4
6
10
26
22
5
21
3
12
27
1
29
25
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.11
10 -0.14
11 -0.15
12 -0.15
13 0.05
14 0.18
15 -0.15
16 0.14
17 -0.15
18 -0.15
19 0.71
2 -0.18
20 0.12
21 0.5
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.11
27 0.15
28 0.15
29 0.15
3 -0.38
33 0.15
34 0.15
35 0.37
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.28
40 0.15
5 -0.57
6 -0.49
7 -0.55
8 0.05
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 4 9 12 13 15 rings
6 20 22 23 24 25 26 rings
6 8 10 11 14 17 18 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>
5

> <PUBCHEM_CONFORMER_ID>
0037340C00000002

> <PUBCHEM_MMFF94_ENERGY>
77.9579

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.711

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113620092925801587
10666366 153 9439409017252371635
10670039 82 18340220596389745196
10835480 77 18337665309886643389
11638347 137 16660359251370226296
11719270 70 18409445869100058410
125118 31 18260547775900819325
12516196 113 18202279183288605593
12592606 108 9079112254953797497
12596602 18 17603584144817095880
12730499 353 18060423508323955518
13617811 41 18412541020260755649
14216079 64 8502377736849595041
14294032 229 18338508750715286294
14461889 52 18260833717453744211
14840074 17 17561359565896215845
15183329 4 18408326583933663297
15188451 53 12324235061952610454
20157964 124 18334576806623495266
20567600 234 18040715870143679236
21049683 271 18341612642693573353
21792934 111 18269262487634328427
221357 26 16630812106116069472
22149856 69 18340504278958157619
23559900 14 17838894833241025291
25269216 80 16701165542787535501
3472631 163 18340211903264798228
34797466 226 16988562394451618421
3918712 181 18342736373204159800
4073 2 18260272945581563203
4325135 7 18408887321877953551
4340502 62 17313101934423921363
44249763 50 17774427408165751598
444735 82 18337674122885358069
45377200 153 15338544060320330295
5104073 3 18267305331362483467
53794403 172 18127404781815273048
5486654 2 18344148098809747551
550186 72 18271247115077513033
5758199 1 18272652338387172123
59682541 52 16487264248912855292
6438161 24 10807937046398864812
8988823 20 15647055971437528838
9962374 69 18129089031333254174

> <PUBCHEM_SHAPE_MULTIPOLES>
525.03
23.86
2.5
1.29
30.63
0.71
-0.01
-13.3
-0.72
-2.19
-0.44
-2.96
-0.53
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1104.484

> <PUBCHEM_SHAPE_VOLUME>
304.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$