56588741
  -OEChem-04242415053D

 44 46  0     1  0  0  0  0  0999 V2000
   -5.3466   -2.6012    1.1102 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705   -3.7755    0.3793 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310    1.3504   -3.4880 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    0.6784    2.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    1.7827   -0.7516 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163    0.9775   -1.9058 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    0.7439   -0.6907 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6370    1.4563    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    1.9351    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -0.7272   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233    2.1432   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    1.3690   -1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    2.6617    1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    1.5678    1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784    0.9906   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -1.4776   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -1.3493   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621    2.7902    1.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -2.8501    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -2.7217   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650    1.2279    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868   -0.3176   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -3.4722    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604    0.1572    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821   -1.3884   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689   -1.1511    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    1.1807   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    0.7225   -2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    2.4573   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836    3.0248   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760    2.1487    1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841    2.7211    2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    3.6960    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760   -1.0015   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338   -0.7783   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152    3.3123    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    3.4747    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125    2.4881    1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -3.2060   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810    2.2426    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -0.5505   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -4.5407    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5822    0.3594    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778   -2.4008   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 19  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>
56588741

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <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 0.18
2 -0.18
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.11
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>
035F79C500000005

> <PUBCHEM_MMFF94_ENERGY>
78.8658

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18267308805484473590
11578080 2 18189609437292200020
12035758 1 18270945939359154602
12156800 1 12696424408147620791
12403259 327 17985835830656254717
12506688 2 18195809565922090798
12633257 1 17489594424591759681
12788726 201 16544660666958709392
12892183 10 18201441423889533601
12969540 37 18409166571866776682
13140716 1 18341334396935462187
13533116 47 18342176657703113235
13583140 156 18130212809768364557
14142880 1 10846168774830057704
14178342 30 18410009979221890929
14787075 74 18343864403582618182
14863182 85 18191314981367738615
15664445 248 17167869659698121141
17492 54 17097240391557727446
1813 80 17458064876461885029
1979834 28 18193003831850943467
20775530 9 18334863766674635947
21304303 282 14793922174795832349
21756936 100 17268612610705580864
23419403 2 18193535810483495460
23559900 14 18334856074182344373
3052486 1 17688033428157827798
35225 105 17196817769327135482
392239 28 18200585900726635082
427121 178 17986679387701753856
469060 322 17679884612836133678
6287921 2 18411139181615920059

> <PUBCHEM_SHAPE_MULTIPOLES>
530.9
8.06
4.41
2.15
9.39
3.41
-1.16
4.33
3.4
-2
0.84
-0.91
-2.05
1.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1107.357

> <PUBCHEM_SHAPE_VOLUME>
310.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$