54737157
  -OEChem-04232408003D

 33 35  0     0  0  0  0  0  0999 V2000
    1.8035    1.5097   -2.8595 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4811    0.8014    3.1067 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861   -1.9052    1.1836 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   -3.7073   -0.4529 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    0.3645    2.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    3.2783   -1.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -2.6859    0.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    1.1300   -1.1516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -1.1589   -0.9967 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485   -1.0436   -0.9948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -0.3088    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335   -0.1020   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459    0.6871    1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -2.1722   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -3.2160   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    1.8854    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    0.0613   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517    2.1674   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567   -2.2939   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612    1.2668   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140   -0.0772    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058    0.9898    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533    2.3339   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    2.1953    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    1.2546   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096   -2.7569   -2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -4.1066   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3008    2.6970    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -0.8762   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -0.9772    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    3.2809   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614    3.0362    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087    1.1474    2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 16  2  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54737157

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
294
194
149
15
211
169
26
38
183
37
296
305
69
210
186
236
41
119
282
293
81
218
139
131
8
224
7
233
51
250
257
39
102
259
132
284
278
76
83
91
117
30
172
36
85
157
104
188
311
23
158
187
112
268
152
42
100
66
249
302
122
225
235
178
79
256
67
113
1
134
133
182
168
31
32
159
174
70
181
265
20
290
45
155
205
231
12
208
245
192
123
251
126
108
86
254
267
93
105
82
197
46
29
255
173
191
17
252
260
266
24
52
280
106
204
94
299
200
258
55
283
176
4
16
185
274
226
109
97
237
264
309
195
198
196
64
59
154
263
62
121
273
3
118
145
156
306
71
219
78
279
89
240
120
9
87
63
230
21
179
40
13
297
19
248
88
6
193
96
269
207
137
28
111
220
189
135
146
99
103
127
270
43
5
144
49
272
166
312
73
238
163
68
215
242
147
275
281
167
25
44
35
138
301
261
223
18
130
140
271
56
84
54
295
125
241
150
47
128
304
74
239
80
72
95
184
101
308
143
214
114
243
229
289
161
310
298
276
10
222
142
148
286
216
287
124
202
288
61
53
11
246
262
212
285
244
14
165
110
170
22
234
213
217
221
228
27
48
57
190
209
160
98
65
60
136
77
227
151
292
129
164
34
33
141
300
199
201
175
107
116
92
277
180
115
75
90
50
247
253
203
291
162
307
58
303
171
153
177
232
206

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 -0.55
11 -0.01
12 0.29
13 0.12
14 0.43
15 0.29
16 -0.14
17 0.12
18 0.62
19 0.57
2 -0.11
20 0.11
21 -0.15
22 0.11
23 -0.15
24 -0.15
25 0.37
28 0.15
29 0.37
3 -0.08
30 0.15
31 0.15
32 0.15
33 0.45
4 -0.29
5 -0.53
6 -0.57
7 -0.57
8 -0.49
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 10 donor
1 2 hydrophobe
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 acceptor
5 3 9 11 12 14 rings
6 17 20 21 22 23 24 rings
6 8 11 12 13 16 18 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>
0343390500000002

> <PUBCHEM_MMFF94_ENERGY>
53.3958

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.903

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17982207562163402423
10670039 82 18195820780524923132
1100329 8 13939059842674404407
11370993 70 18339908338585669940
11582403 64 16485823957437024250
11595378 159 17906155610455103898
11725454 13 16772938363609228602
12156800 1 12408355754567703994
12422481 6 18120064266573973466
12633257 1 17676200273561004442
12788726 201 17473280141119929318
128993 33 18270415960914680503
13009979 54 17612289146490339338
13103583 49 17386549290164407216
13583140 156 16950830514077197500
13965767 371 18263912277012344544
14178342 30 18261388974919998254
14932701 244 16484695918235418069
150020 26 18192162498785535330
151778 21 18267885924608980825
15274700 34 17894348904794753725
20567600 299 17550943694197697813
20600515 1 17192329635772061671
21427221 339 18188751956019411162
22149856 69 18340221709239481537
22749437 52 18410005524834357293
23559900 14 17899156939850582511
238918 7 17247490618077496989
2838139 119 15481809342855844544
3797600 57 17028000944574069692
469060 322 17834402593517472739
484985 159 14638202255610809184
49207404 50 18263383420656973003
5252454 2 18272385186276950512
7097593 13 17821999913630052146
7808743 9 18125453157223147972
9981440 41 18268686403570935883

> <PUBCHEM_SHAPE_MULTIPOLES>
480.94
8.47
4.1
2.44
1.83
2.32
-0.55
-5.98
-5.8
-2
1.48
2.04
-1
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
986.386

> <PUBCHEM_SHAPE_VOLUME>
284

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$