56642947
  -OEChem-05132413173D

 48 50  0     0  0  0  0  0  0999 V2000
   -3.4765   -2.3732   -1.7955 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274    3.4248   -1.6184 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   -0.7941    0.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1623    1.1186   -1.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3867   -0.0410    0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    1.7479    0.4948 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    1.6068   -0.3679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    2.3491   -1.0753 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -2.1011    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -2.1680   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244   -0.3201    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773    0.8455   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -1.8420   -1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398   -2.5553    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -1.0174    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846    1.3139   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    1.1249    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857   -0.5491    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    0.6164    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757   -1.9032   -2.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -2.6161    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518    1.1138    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    1.5974   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    0.4905    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -2.2901   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    0.5124    2.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850   -0.1219    1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199   -0.1112    2.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    2.4624   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3164    0.4793   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -2.8358    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -2.3527   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -1.5348   -2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -2.8084    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7963   -1.9220    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964    2.2215   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1063   -1.0908    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5566    0.9812    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -1.6440   -3.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366   -2.9192    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682    1.5279   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    2.1938   -1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    0.5119    2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9693   -0.6138    2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866    1.5638    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068   -0.5892    3.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331    2.8254   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9873    1.1050   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 29  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 30  1  0  0  0  0
  4 48  1  0  0  0  0
  5 30  2  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  8 29  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 20  1  0  0  0  0
 13 33  1  0  0  0  0
 14 21  2  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 22  1  0  0  0  0
 17 26  2  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  2  0  0  0  0
 20 39  1  0  0  0  0
 21 25  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 42  1  0  0  0  0
 24 27  1  0  0  0  0
 24 30  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  2  0  0  0  0
 27 44  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642947

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
168
167
143
37
27
164
119
62
36
158
173
133
124
117
166
96
121
163
136
88
55
178
66
125
175
91
181
57
129
31
102
159
141
105
99
127
131
171
177
165
48
190
74
41
172
73
56
185
60
103
40
182
63
134
100
61
145
146
138
108
126
67
35
110
19
161
2
150
43
13
152
80
64
132
116
154
86
54
106
70
157
89
128
179
191
169
109
104
22
122
155
142
184
187
130
50
189
21
42
183
6
115
151
16
140
97
58
192
81
98
188
137
114
162
79
156
101
29
53
85
186
148
77
32
123
68
118
10
107
113
25
193
20
71
75
95
34
24
33
120
51
78
153
93
26
47
147
90
69
59
149
39
92
30
28
176
94
15
4
11
14
174
76
23
83
87
38
139
49
7
52
9
170
144
46
135
3
82
180
8
112
5
72
111
160
44
12
84
18
17
65
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.11
10 -0.14
11 0.08
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.12
18 -0.15
19 -0.15
2 -0.38
20 -0.15
21 -0.15
22 -0.15
23 0.3
24 0.09
25 0.11
26 -0.15
27 -0.15
28 -0.15
29 0.5
3 -0.36
30 0.63
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.06
43 0.15
44 0.15
45 0.37
46 0.15
47 0.37
48 0.5
5 -0.57
6 -0.55
7 -0.51
8 -0.37
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 donor
3 4 5 30 anion
6 10 13 14 20 21 25 rings
6 11 12 15 16 18 19 rings
6 17 22 24 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03604D8300000001

> <PUBCHEM_MMFF94_ENERGY>
101.6427

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.002

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17556869027259579073
12156800 1 17472921429946521505
12422481 6 18341335492321076946
12597179 24 17753600248607085077
12633257 1 18060143163123922200
13402501 40 18114181912796746569
13947920 75 17275097349216094551
14068700 675 17701528735414792703
14117953 113 18410294666311978053
14394314 77 18339079392665529260
14464042 87 18128813230018124270
14705955 166 16370713795332742709
14840074 17 18410862065798756940
15297060 5 17346884451089650619
17492 54 18130493164148494191
18336668 15 18271238422141722431
20261772 1 18410015434046439880
21796203 349 17973200393380413856
21857420 4 13522009773657772410
463206 1 18340487871945683337
469060 322 18262784255301999958
6287921 2 17271469910502022663
6438718 38 18059294365990728102
7064713 232 18131079203286774256

> <PUBCHEM_SHAPE_MULTIPOLES>
594.63
12.78
3.44
2.01
10.02
0.01
-0.46
-2.09
-2.93
-1.04
2.03
-2.08
0.12
-1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1252.832

> <PUBCHEM_SHAPE_VOLUME>
340.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$