45747951
  -OEChem-04252421233D

 47 49  0     1  0  0  0  0  0999 V2000
    1.4587   -4.9242    0.2179 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8212    0.5513    0.3585 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -2.1549    0.9293 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028   -0.6606   -2.1395 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    1.7961   -1.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518    0.3018    1.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.9839   -0.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    1.6346    0.3843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    2.0504    0.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436    3.0627    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275    2.4214    1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188    3.3143   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    1.2322    1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201    2.0938   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    2.2304   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    1.3056   -0.0955 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0178   -0.9057   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -0.1737    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6320    1.8918    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -1.2592   -1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -2.5731   -1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905   -1.0850   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010   -0.6251    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671   -3.1738   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439   -2.4478   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545   -1.9879    1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259   -2.8993    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    4.0297    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    3.1848    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    2.1099    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    3.6483   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    4.1375   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    0.4048    0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398    0.9076    2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719    2.3870   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    1.2947   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268    2.4612    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798    1.4548   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5283    1.3465    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7563    2.9421    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5875    1.8610    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -0.6187   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135    0.0698    2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -3.0461   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205   -3.1570   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601   -2.3394    2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100   -3.9602    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  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  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45747951

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
89
35
7
119
82
122
68
49
101
169
28
98
27
116
107
160
138
148
91
115
40
48
129
39
44
96
152
64
37
162
156
120
61
127
42
59
34
47
124
147
71
123
75
164
100
2
106
154
8
155
52
168
146
31
78
170
74
62
88
24
157
63
16
118
128
25
72
5
9
167
69
102
103
132
125
99
70
142
66
50
17
36
57
26
139
104
112
111
121
55
131
87
10
45
65
53
73
137
33
166
19
135
81
150
145
4
143
136
30
67
126
80
56
43
90
151
12
93
15
79
134
117
77
32
13
54
165
38
84
109
114
141
6
86
159
29
108
140
21
14
18
161
153
149
144
58
11
23
60
94
95
105
22
41
97
76
110
163
133
3
130
51
92
85
158
20
83
46
113

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.06
10 0.06
13 0.36
14 0.36
15 0.57
16 0.44
17 -0.02
18 -0.14
2 1.5
20 -0.15
21 -0.15
22 0.19
23 -0.15
24 0.1
25 -0.15
26 -0.15
27 -0.15
3 -0.08
37 0.37
4 -0.19
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
6 -0.65
7 -0.65
8 -0.85
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
5 3 17 20 21 24 rings
6 18 22 23 25 26 27 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02BA0EEF00000001

> <PUBCHEM_MMFF94_ENERGY>
44.6906

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.614

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410578430542972241
10675989 125 17616517472277826437
12038231 1 18410294674881014363
12156800 1 15955032785654406071
12422481 6 18200577156521665826
12506688 2 18341900713742778184
12539773 59 17560809878691281119
12553582 1 18409168770641787637
12596602 18 15769482227118797033
12633257 1 18259976072339350904
12712778 12 17181646278723656122
13122387 1 16896804562589484027
13402501 40 18411700945957576459
14251757 5 17115250070088737022
14617045 38 18339656554807456273
17093844 170 18338233743953775368
19930381 70 18409729530821965971
20764821 26 18408884001494226394
20775530 9 17907578030298209190
238 59 18122336050010578171
35225 105 17404029119336806687
392239 28 17774711057013015320
4403749 210 18195219300705330312
445580 102 18120098530968602283
463206 1 18409733928509222440
5309563 4 17977953711138492451
6433294 58 18194686968993012706

> <PUBCHEM_SHAPE_MULTIPOLES>
534.44
8.19
5.48
1.6
1.52
3.45
-0.04
1.05
0.71
-1.5
-0.02
0.15
0.16
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1089.395

> <PUBCHEM_SHAPE_VOLUME>
313.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$