56588762
  -OEChem-04192403403D

 44 46  0     1  0  0  0  0  0999 V2000
    0.4163   -3.7448    1.3683 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1895   -2.7298    0.7323 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662    1.6380   -3.4091 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    0.5173    2.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644    1.8233   -0.6435 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    1.1866   -1.8457 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    0.8670   -0.6489 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5668    1.4507    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905    1.8917    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -0.6161   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046    2.1330   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    1.5406   -1.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882    2.4891    1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136    1.4797    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    0.9189   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -1.3568    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -1.2590   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    2.7118    2.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -2.7404    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809   -2.6426   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    1.0544    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   -0.3450   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807   -3.3834   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855   -0.0737    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   -1.4731   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500   -1.3375    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    1.3407   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390    1.0283   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640    2.5242   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978    2.9484    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    1.9191    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587    2.4890    2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    3.5358    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511   -0.8947    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   -0.6936   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664    3.1401    2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    3.4639    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975    2.4433    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943   -3.1431   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2732    2.0337    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -0.5077   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -4.4606   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6166    0.0469    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -2.4519   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588762

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.11
10 -0.14
11 0.44
12 0.5
13 0.14
14 0.49
15 -0.14
16 -0.15
17 -0.15
18 0.06
19 0.11
2 -0.18
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.18
28 0.37
3 -0.38
34 0.15
35 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.47
6 -0.73
7 0.58
8 -0.12
9 -0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
6 10 16 17 19 20 23 rings
6 15 21 22 24 25 26 rings
6 5 6 7 8 9 12 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>
10

> <PUBCHEM_CONFORMER_ID>
035F79DA00000005

> <PUBCHEM_MMFF94_ENERGY>
79.1805

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
114674 6 18337670927134284539
11578080 2 18191016803622741884
12035758 1 18200014266729162586
12156800 1 13634295714901404391
12403259 327 17986681359387758925
12506688 2 18268994176553083622
12539773 59 14016693115725996839
12788726 201 16760274914298187312
12892183 10 18059859519230886025
12969540 37 18411136900998737946
13533116 47 18343303678607099527
13583140 156 18059563703058011789
14142880 1 7815339602609650056
14178342 30 18338229470635473433
14787075 74 18343305860297291020
14863182 85 18193000541251405359
15448158 6 18046632205354901087
15664445 248 17385730205077124053
17093844 170 18263084473241911066
17492 54 17169576170690662350
1813 80 17530965804597929013
20291156 8 18264497195575980311
20691752 17 17676205754018492627
20764821 26 17826815903430588971
20775530 9 18336270033446064247
21304303 282 14722138372017062437
21756936 100 17125059281603463408
23419403 2 18267846321142591724
23559900 14 18408603630508727421
25222932 49 17486767752280601559
2838139 119 8573848123096165494
35225 105 16684504741744321530
46194498 28 17096377296968969807
463206 1 18266187317227059739
469060 322 17751659649539127726
6287921 2 18339924934418539831

> <PUBCHEM_SHAPE_MULTIPOLES>
530.9
7.73
4.42
2.33
8.92
3.37
-0.74
4.56
1.54
-1.74
0.96
-1.48
-1.91
2.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1107.911

> <PUBCHEM_SHAPE_VOLUME>
309.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$