46926448
  -OEChem-04172423443D

 47 49  0     0  0  0  0  0  0999 V2000
   -0.1855   -2.9127   -3.0533 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -4.2252    0.1217 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8201   -1.3990    0.8101 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149   -2.8877    1.1062 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947   -2.0308   -0.2203 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014   -1.3316    1.8156 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8675   -0.7221    0.2452 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -1.7937    2.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -1.6948   -0.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    2.4481   -1.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    0.2749    0.7012 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    3.5213   -0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    2.9578    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    2.2291    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    2.3836   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202    0.7085    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    0.8608   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912    2.9313   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   -2.0677    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933    3.6439   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -2.0714   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644    2.4564   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -2.7563   -1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318   -3.2502   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    1.2498   -0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    2.5590    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521    0.1462   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024    1.4554    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    0.2490    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441   -0.9320    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390    4.0156    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882    2.5326    2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    2.5114    2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    2.6710   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    2.8185   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    0.3882    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    0.2678    2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017    0.5291   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    0.5451   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    3.9360    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    3.7643   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449    4.5668   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537   -1.6172   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    1.1518   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757    3.4921    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653   -0.7838   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7013    1.5446    1.6136 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  8  2  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5 30  1  0  0  0  0
  6 30  1  0  0  0  0
  7 30  1  0  0  0  0
 10 18  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46926448

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
100
86
85
95
11
96
56
109
89
15
67
46
78
112
58
62
16
98
81
34
57
65
82
75
94
52
41
103
60
90
47
39
59
64
87
49
102
108
25
88
36
113
97
69
72
71
93
5
24
66
106
51
32
53
18
74
42
54
92
13
35
79
12
10
111
80
45
44
2
70
105
63
84
43
26
110
107
40
104
99
91
83
77
8
7
76
73
21
28
68
14
31
48
17
114
6
38
22
61
30
55
20
19
50
29
4
101
115
9
37
3
27
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.06
10 -0.57
11 -0.85
12 -0.73
13 0.06
16 0.36
17 0.36
18 0.57
19 -0.02
2 -0.06
20 0.44
21 -0.15
22 -0.14
23 0.06
24 0.1
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.14
3 1.5
30 1.16
4 -0.08
40 0.37
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.34
6 -0.34
7 -0.34
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 10 acceptor
1 12 donor
1 2 hydrophobe
1 8 acceptor
1 9 acceptor
5 4 19 21 23 24 rings
6 11 13 14 15 16 17 rings
6 22 25 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02CC0A7000000001

> <PUBCHEM_MMFF94_ENERGY>
42.98

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18196647630122442663
10675989 125 16612491257469039999
10816530 23 16556221404469924180
10838868 158 17833567695115284562
11513181 2 17987244523825899358
12156800 1 16160508281997950134
12422481 6 17623255331858208314
12633257 1 18191022309479768297
12978246 48 18411416232680974339
13122387 1 17474387976589081145
13140716 1 18340199679060425208
13383661 66 17843709706538956526
13402501 40 18410575050393206499
1361 2 18265330806189748819
14117953 113 18340482275614009127
14251757 17 11455352561050369355
14251757 5 16683744485114956647
14725015 67 18263351525929217843
19301679 30 18335999627412160697
19311894 1 15167991466809602924
19930381 70 18408887309014111641
20764821 26 18264496083100056339
20775530 9 18336259072414945801
35225 105 17701825607390199701
373842 8 18049441741000022683
392239 28 18408609175654625251
394071 54 18270978843219627459
437795 70 17982761819609452198
445580 102 18267019449374656532
463206 1 18265617774081503721
5081480 168 16913999992487497023
5309563 4 18410291393895102949
6287921 2 18272095984976139495
6823239 73 17984152465379239118

> <PUBCHEM_SHAPE_MULTIPOLES>
587.58
8.82
6.03
1.82
5.99
0.6
-0.66
0.68
3.5
-0.41
-1.25
-0.56
1.2
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1192.567

> <PUBCHEM_SHAPE_VOLUME>
347.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$