60355346
  -OEChem-04182407303D

 43 45  0     1  0  0  0  0  0999 V2000
    5.0835    1.5661   -1.0539 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660    0.3511    1.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761    2.4303    2.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696    0.2527   -0.8458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -1.4696   -1.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335   -2.5554    0.5283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474   -1.1867   -0.9661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5260   -1.7576   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -2.1252   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960   -1.6133   -2.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -2.7956    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597    2.4157    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311    0.9050    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    2.9197   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308   -2.1874   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890   -3.5794    1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097    2.5426    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.9719    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -3.6565    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    2.3064    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    2.9853   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073    1.4071    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    2.7648   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165    1.1865    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.8653   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244   -1.5861   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    0.7962   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555   -0.8748   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878   -1.2430   -2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -2.7047   -2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795   -1.2166   -3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924    2.8672    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756    2.7152   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    2.5297   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    4.0134   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -1.6543   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -4.1147    2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554   -3.0487    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803   -4.2580    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    3.7039   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374    0.8644    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    3.3043   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    0.4809    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60355346

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
11 0.23
12 0.06
13 0.57
14 0.06
15 -0.15
16 -0.15
17 0.42
18 -0.15
19 -0.15
2 -0.57
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.11
27 0.37
28 0.27
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
5 0.03
6 -0.57
7 0.48
8 0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 5 6 8 cation
5 5 6 8 9 11 rings
6 20 21 22 23 24 25 rings
6 9 11 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0398F31200000001

> <PUBCHEM_MMFF94_ENERGY>
45.6756

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.778

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17910365602145659397
10708813 3 18196092132015757800
1100329 8 18195528082281585974
11513181 2 18059571352663733782
11578080 2 17895180083855750575
12156800 1 15885544625899905981
12712778 12 17833528461052519080
12788726 201 18197782305195759144
13122387 1 17042043464607486440
13140716 1 18196654222670044521
13941206 138 18187656838169604254
14117953 113 16537921738517034020
14251740 79 18199487570310213364
14251757 5 17831601021400639380
14931854 50 18339921618808932564
15322534 239 18337967739955829638
16120349 306 18410565185439111344
20905425 154 18273207595289093533
22113638 7 17618772570841782829
3027735 51 18339926016649785840
338550 245 18336549309873785892
35225 105 17026828882190321427
445580 44 17397235275891618834
5282940 2 18337393729975986174
7471813 234 17910917371550129719
9925002 15 17557101157135018623

> <PUBCHEM_SHAPE_MULTIPOLES>
493.75
6.53
5.75
1.59
2.97
3.11
0.17
-3.06
2.56
1.26
-1.68
-0.67
0.2
-1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1046.738

> <PUBCHEM_SHAPE_VOLUME>
282.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$