70702452
  -OEChem-04242408563D

 33 34  0     1  0  0  0  0  0999 V2000
   -0.1663    3.5628   -0.6485 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859   -0.8787   -2.2791 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    1.4833   -1.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -0.4677    1.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991   -1.2195   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -1.4387   -1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526   -0.2355   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -0.6976   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    2.2296    0.4695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6466    1.1636   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642   -2.5261   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    0.5997   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -1.3021    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370    2.9100    1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -2.8046    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    1.2926    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -0.6095    1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898   -1.7496    1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515    0.6880    1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -1.2906   -2.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -2.5194   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796    1.7953    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814   -3.3456   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    1.0823   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.3151    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    3.3540    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    2.1940    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    3.7071    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -3.8156    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    2.3030    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -1.0807    2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -1.9139    2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.2274    2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70702452

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
170
9
56
93
89
100
110
174
91
128
50
66
108
86
52
32
133
168
65
84
68
60
51
138
95
69
136
24
23
63
172
171
163
85
17
123
101
167
62
78
118
88
130
28
175
160
53
121
153
30
74
124
113
139
22
83
99
82
165
2
104
131
96
38
143
72
76
10
41
19
122
14
7
49
87
31
46
162
157
59
58
16
97
34
116
125
13
109
8
54
152
21
158
135
140
20
156
129
137
107
27
26
61
47
15
166
164
48
112
141
12
44
115
39
169
73
154
103
79
64
146
75
11
57
90
102
132
142
92
5
33
67
94
105
77
29
36
159
71
149
18
25
80
127
45
144
40
42
117
150
111
43
148
55
106
126
98
120
35
114
37
4
176
173
151
155
81
145
147
119
161
6
70
134

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 0.42
11 -0.15
12 -0.15
13 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 -0.15
2 -0.33
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.62
5 0.1
6 0.37
7 0.4
8 -0.14
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
3 1 9 14 hydrophobe
6 4 5 7 11 15 18 rings
6 8 12 13 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0436D57400000001

> <PUBCHEM_MMFF94_ENERGY>
52.4935

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17329193119497609741
11221954 11 18058729074742163928
12156800 1 14358771743399378084
128993 33 18129396911931436720
13083527 12 17479180112579170751
13294875 104 17040630592086738268
13764800 53 18411981364356364982
14142880 1 17345179211169500387
14386348 128 17489038174713460582
14713325 29 18124631689203995604
14787075 74 17177728117497377244
14817 1 9579849413412631615
15881359 60 18201424922155300647
16945 1 18125741211736016671
18981168 100 17846502517338431046
20905425 154 17040655344015017335
21421861 104 17040378258896628883
21524375 3 17909827631025140453
22889148 1 10106057214280376873
23419403 2 13819917372256617412
238 59 17416680237480547893
25610 171 18410863161120854031
2748010 2 18269850743339865893
3060560 45 10733939810633629699
35225 105 17461472168105987321
3797600 57 17680998705882686564
6287921 2 17267521907886013664
81228 2 18409741650960562843
9981440 41 17843932958785696818

> <PUBCHEM_SHAPE_MULTIPOLES>
389.95
4.57
3.77
1.96
2.74
2.57
-0.36
-0.05
1.96
-2.47
0.2
0.26
-0.45
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
794.72

> <PUBCHEM_SHAPE_VOLUME>
230.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$