167627
  -OEChem-09232116233D

 27 26  0     1  0  0  0  0  0999 V2000
    3.8331    1.2345   -0.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212   -0.6332   -0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    1.2774    0.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595    0.1836    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -0.6305   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436   -0.6417    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.1774    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195    0.1871    0.2964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5529   -0.6559   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994   -0.6164    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405    0.1179    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919    1.0173   -0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007    0.6260    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -1.4923    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -1.0314   -1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -1.4515    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676   -1.1116   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    1.0480   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    0.5701    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    0.6543    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835   -1.5171    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   -1.0199   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    0.0296    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -1.0508   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644   -1.4253    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    0.8260   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7596   -0.1347   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167627

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.66
2 -0.65
26 0.4
27 0.5
3 -0.57
8 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 11 anion
5 4 5 6 7 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00028ECB00000002

> <PUBCHEM_MMFF94_ENERGY>
5.9105

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18408322189653929690
114248 4 16056878043811449986
14123238 8 18186238437371675159
17834072 33 18337107968484939647
17834076 25 18333169461825571682
20279233 1 15195288651028469758
20645477 70 18270683065358788326
20719005 15 18411981364430315458
20767249 13 14764344929650520318
20828058 21 17917994979320984655
22485316 2 9727634998818946320
23402539 116 18202275888194095261
42788 4 18343018891714627642
522135 26 17967250893365499162

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
11.46
1.01
0.66
0.22
0.17
0.01
0.24
0.3
0.02
0.05
-0.13
0.04
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
380.861

> <PUBCHEM_SHAPE_VOLUME>
133

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$