54691570
  -OEChem-05062404373D

 36 38  0     0  0  0  0  0  0999 V2000
    2.1289    1.0283    2.7504 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803   -1.6233   -1.1972 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099   -3.7051    0.2578 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754    0.8902   -2.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792    3.4579    1.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -2.9414   -0.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    1.2274    1.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -1.3944    0.7754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998   -1.1291    0.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -0.0356   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275    0.0293    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414   -0.3562    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6219    1.0761   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -2.0750    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173    1.6486   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -3.4404    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    2.2425   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530    0.7856    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -0.4957   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590    2.3718    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    1.7880    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    0.5068   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611   -2.5768    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595    2.7203   -1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148    1.2468    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   -3.0019    2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -4.4050    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192    3.1372   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -1.3417   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -1.2325    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    2.6822    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    0.3886   -2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236    3.4761   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821    3.2073   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378    2.3121   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932    1.7397   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5 20  2  0  0  0  0
  6 23  2  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 29  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691570

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
127
180
264
18
20
192
122
62
228
128
6
254
32
8
51
211
154
5
45
173
193
163
263
113
206
65
197
4
61
141
29
269
31
258
75
103
124
53
218
148
13
244
237
208
158
198
44
16
130
49
17
15
143
108
221
239
57
185
28
36
102
177
95
34
39
78
43
55
199
162
179
135
243
167
12
150
80
74
93
125
168
257
77
184
27
186
107
181
22
83
248
41
120
121
21
209
40
176
238
132
217
11
266
242
56
220
190
112
155
106
222
30
58
109
50
69
85
19
110
203
212
201
111
117
216
100
91
205
101
164
261
175
191
246
81
142
265
226
116
188
118
260
38
156
166
99
42
234
195
76
2
82
149
247
84
134
240
236
268
251
200
48
14
215
171
88
207
153
92
214
90
250
233
259
79
37
140
7
194
23
241
97
225
267
229
119
245
145
123
86
73
147
3
66
89
139
94
63
144
235
104
136
52
230
253
169
71
59
204
35
255
9
33
54
70
60
165
232
137
105
87
10
47
172
114
126
151
182
25
131
72
98
170
178
64
227
213
146
183
46
219
68
152
210
157
96
138
115
160
174
67
129
161
24
133
256
159
189
26
196
223
187
224
249
231
202
252
262

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 -0.01
11 0.29
12 0.12
13 0.12
14 0.43
15 -0.14
16 0.29
17 -0.14
18 0.11
19 -0.15
2 -0.08
20 0.62
21 -0.15
22 -0.15
23 0.57
24 0.14
25 0.37
28 0.15
29 0.15
3 -0.29
30 0.37
31 0.15
32 0.15
36 0.45
4 -0.53
5 -0.57
6 -0.57
7 -0.49
8 -0.55
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 acceptor
5 2 9 10 11 14 rings
6 12 15 18 19 21 22 rings
6 7 10 11 13 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
27

> <PUBCHEM_CONFORMER_ID>
034286F200000001

> <PUBCHEM_MMFF94_ENERGY>
54.9457

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.829

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17988923417904257116
10498660 4 18339920523328663412
11370993 70 18408880746050953700
11582403 64 16339150235715397578
11640471 11 17459172131604388002
12788726 201 17754447172965466618
13617811 41 18265029428704626869
13947920 24 17908433794258922928
13965767 371 17458612402987013862
14123250 116 18341899554396558909
14468879 13 17749668507032345637
14713325 29 17974877239049379274
14957384 54 17822279211121549540
151778 21 18050303478462906905
15475509 35 12388942559000026989
20465049 17 17767433208642888195
21315764 21 17758386379831207497
21860390 5 17693088566053154471
21864079 5 18333455356534516108
22749437 52 18336256877543888196
22907989 373 18193562404562374006
235170 7 16988564653657209676
238 59 17560796662833870270
469060 322 17679883766569152331
474 4 18191021197389245391
5048184 11 18408044008975378332
56633871 153 8502659207806145221
6034566 193 18114475538557970845
7808743 9 18190182476080769660
84936 182 18270109089870442115
9981440 41 18335409214298684178

> <PUBCHEM_SHAPE_MULTIPOLES>
475
8.56
4.43
1.96
4.03
2.06
-0.49
-7.19
4.42
-2.21
-0.68
0.86
-0.91
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
986.935

> <PUBCHEM_SHAPE_VOLUME>
276.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$