50886708
  -OEChem-05122417503D

 46 48  0     0  0  0  0  0  0999 V2000
   -3.5253   -2.6662    2.0084 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    0.2401   -1.0292 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485   -0.5246   -0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726    0.2973   -2.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    0.0068    1.1037 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -3.4768   -0.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039   -1.0837   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479   -2.2016   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601   -0.6600   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821   -1.2189   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    0.6388    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -2.0663    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4872    1.0925    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -2.6253    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -2.7913   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656   -2.0686   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -0.6685    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    1.6827   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686    1.3570    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7644    2.3415    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922    1.4911   -2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    3.0074   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    2.3956    1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    4.0161    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    3.7165    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    2.6436   -2.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -2.8751   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387   -0.9020   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677    1.4343    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    0.4193    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181    1.2799   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1567    0.2838    0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -3.3917    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -3.8741   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8098    2.6450    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1319    3.1728    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5759    2.1642    2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265    1.3609   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346    1.7120   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    3.2488   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    2.1727    2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546    5.0482    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    4.5143    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    3.5755   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    2.7749   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117    2.4471   -3.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  2  0  0  0  0
  5 19  1  0  0  0  0
  6 27  3  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 13 20  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 26  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50886708

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
95
83
89
129
137
115
110
103
80
118
78
87
102
88
132
92
3
119
57
71
114
51
70
48
22
54
52
55
111
36
93
26
96
130
97
139
121
82
101
135
53
30
20
105
41
91
74
49
81
106
84
75
127
104
126
116
77
100
76
44
45
107
63
37
66
68
9
29
43
24
65
38
8
27
90
73
62
46
99
124
61
117
28
7
34
23
131
64
25
1
32
59
21
108
136
11
4
67
50
120
98
134
123
109
5
13
128
16
133
17
138
12
14
15
56
86
47
85
60
18
113
39
58
122
40
112
42
6
140
33
94
69
31
19
79
35
72
10
125
141

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 -0.15
11 0.28
12 0.11
14 -0.15
15 -0.18
16 0.11
17 0.33
18 0.04
19 0.23
2 -0.08
21 0.28
22 -0.15
23 -0.15
24 -0.15
25 -0.15
27 0.49
28 0.15
3 -0.36
33 0.15
34 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.57
6 -0.56
7 0.08
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 2 5 17 18 19 rings
6 18 19 22 23 24 25 rings
6 7 8 9 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0308783400000002

> <PUBCHEM_MMFF94_ENERGY>
78.4303

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.749

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17906751541367607626
12156800 1 16763453859822260948
12173636 292 17765147658992008758
12633257 1 18261382330695080795
12788726 201 17547272421147662466
13140716 1 18260275135566581699
13878862 14 18265314150438924693
13965767 371 18189601908113861024
14279260 333 17558013864067892396
151778 21 18411417340677483156
15238133 3 18198072369331361414
15295992 7 18409453565992741259
15475509 84 16534548437248796449
21475661 188 18342460309927803273
21860390 5 17916313740295776351
21864079 5 18199746027886862593
23536364 44 18268447758804322846
238 59 18051935295541689782
350125 39 18117003186587332743
3797600 57 16083616122743156036
5252454 2 18337669840449166148
6086070 43 18272378550858829623
6287921 2 17687192301762917036
6442390 28 17618794990967180930
7226269 152 17759781669214782314

> <PUBCHEM_SHAPE_MULTIPOLES>
543.74
9.52
5.3
1.89
8.18
0.92
0.52
3.42
-2.79
-4.13
-1.26
1.16
1.28
1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1134.967

> <PUBCHEM_SHAPE_VOLUME>
314.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$