5281162
  -OEChem-04162405593D

 34 33  0     0  0  0  0  0  0999 V2000
   -3.7739   -0.1948    0.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -1.2456   -0.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076   -0.5740   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134    0.4675    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334   -1.5670    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    1.4713   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422   -2.5887   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    2.5054    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    2.3328    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913    1.1270   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    0.9647    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882   -1.3349   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698   -0.2962   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0007   -1.0675    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060   -0.0585   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178   -1.1252   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038    1.0107    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182   -0.0538    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373   -2.0968    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -1.0175    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050    2.0056   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    0.9499   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2730   -2.0953   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886   -3.1832   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8599   -3.2708    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123    3.4331    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    3.1307    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478    0.3163   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3838    1.7389    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849   -2.2141    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882   -1.5146   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4111   -0.1800   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0144   -0.8680    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6517   -1.9208    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281162

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
205
56
12
297
251
170
16
178
278
207
292
39
37
291
89
165
77
168
305
254
185
43
64
6
241
279
308
298
191
118
11
149
198
307
59
228
289
239
83
236
68
261
17
281
42
2
194
49
229
27
70
282
105
223
225
299
47
25
286
4
240
103
183
211
192
160
152
285
94
34
313
273
262
314
179
31
232
157
95
88
216
104
84
107
44
276
268
199
115
221
159
209
24
146
123
66
184
20
177
36
252
304
245
220
8
133
35
202
120
109
312
248
102
233
294
9
86
182
267
263
79
148
290
250
189
14
227
270
246
23
21
90
287
190
260
284
242
45
226
71
48
222
128
19
301
62
60
167
280
53
269
33
166
15
127
258
121
174
206
98
154
46
201
114
18
214
303
108
180
67
73
124
69
140
256
231
234
193
277
40
50
296
204
55
10
22
38
129
155
244
116
243
147
156
295
82
187
112
158
119
110
96
142
100
29
75
274
230
293
26
3
106
130
309
101
85
259
224
197
131
58
13
219
125
173
271
136
164
81
175
134
310
7
138
97
196
213
249
272
28
217
188
169
151
203
117
65
51
255
80
264
141
132
5
171
200
92
63
57
91
111
265
78
54
145
215
126
186
122
113
61
30
87
74
238
257
143
288
311
72
139
52
137
172
161
32
99
283
150
208
163
237
195
275
210
247
144
76
253
306
41
218
212
93
162
153
300
135
235
302
266
176
181

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 -0.15
11 -0.14
12 0.28
13 0.71
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
6 0.14
8 -0.29
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
5 3 4 5 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050958A00000001

> <PUBCHEM_MMFF94_ENERGY>
10.6537

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12633257 1 15841257221230697266
13533116 47 18340488979867858985
13551218 46 18342457041030578831
13955234 65 18124880315517329144
14123256 34 18410019810096414034
1420 369 18411136905567836570
14251710 61 18409446956169356616
14251731 5 18410572847533737416
14455015 7 18114187484007223971
14528608 73 8214148443256196507
15352361 1 18410573951277360266
193927 3 18259711081621221754
20281475 54 18410016507493423236
20291156 8 18409726227906946232
20388580 30 18261115183945722484
20403669 9 18412831257065182326
20621476 21 16951707959380754739
20621476 38 18339923818544915287
20621476 91 13757501344955472407
20645477 70 18188205515145003617
20767249 142 18408323276671052250
20871998 22 18411131455207319896
22620623 9 17023736793668711516
23272321 79 9439399130026613673
23403322 49 18336263436322913476
270888 7 9511166448621122994
3014965 18 18409444826250738847
3421961 26 18340484555999082320
351380 3 18410293584449821130
4072396 5 17418383510563437869
43658 37 8718826483549620788
4416823 128 18410009914660172852
465052 167 18339931501481492903
5104073 3 18202291329129182177
5207 123 18409164385612190269
77188 2 18411418406352073128
7970288 3 18337107874186394738
88748 71 18335140873384412634

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
12.66
2.83
0.73
5.37
0.46
0.01
-13.04
-1.07
-3
-0.08
-0.15
-0.03
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.353

> <PUBCHEM_SHAPE_VOLUME>
173

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$