344255
  -OEChem-04262419053D

 26 25  0     1  0  0  0  0  0999 V2000
   -1.2705    0.7263    0.5005 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -1.7631    0.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -1.2851   -0.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467    1.0554    0.7029 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    1.3627   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    0.5017    0.4977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1405    0.8625   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    0.1289   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884   -0.0869    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -0.9159   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1250   -0.5866   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718    2.3907   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451    1.4256   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966    0.4792    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   -0.1121   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    1.5640   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797   -0.8122   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    0.8634   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151   -0.8200    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387    0.8497    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    0.5337    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715    2.0147    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -1.5407   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9484   -0.7369    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521    0.1353   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -2.6787    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
344255

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
72
61
319
251
7
4
306
3
287
278
200
48
261
167
265
100
228
291
58
254
225
94
282
214
44
314
24
169
317
310
148
170
59
300
308
206
304
10
204
201
79
108
32
316
229
199
293
26
303
153
276
118
231
266
186
252
97
203
154
290
134
259
320
25
260
137
311
53
188
176
212
257
51
165
256
279
87
15
313
130
126
213
133
197
111
222
35
104
249
223
312
230
239
307
47
2
18
103
292
110
143
305
234
73
88
16
232
245
246
33
195
296
178
70
295
217
174
275
286
318
6
247
299
274
8
258
150
69
183
114
253
263
298
155
221
67
149
34
315
49
127
233
218
202
27
220
115
226
122
255
36
309
209
297
46
190
12
74
41
64
294
242
244
135
301
240
121
262
164
156
77
224
106
52
99
283
93
219
158
172
23
28
281
81
227
56
96
236
71
208
207
289
45
83
235
175
243
21
13
302
277
5
184
120
284
187
95
1
38
55
280
210
91
285
11
78
269
264
171
182
147
194
215
109
270
125
37
92
271
191
159
144
22
216
132
29
17
198
82
205
288
19
54
140
181
113
89
63
151
250
168
152
189
65
75
157
272
123
160
193
31
145
248
50
76
273
43
107
102
68
161
116
30
180
90
129
136
80
57
40
84
62
185
14
141
119
39
60
112
146
42
117
237
142
268
163
139
138
20
267
85
173
66
131
162
192
86
166
105
196
238
177
101
241
124
179
211
98
128

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
10 0.66
2 -0.65
21 0.36
22 0.36
26 0.5
3 -0.57
4 -0.99
6 0.33
7 0.23
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 10 anion
5 1 5 7 8 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>
000540BF00000009

> <PUBCHEM_MMFF94_ENERGY>
7.8877

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
11987891 27 18202278143853551637
12932764 1 17632285787843476045
14251710 61 18341056220430474231
14251717 144 18335420192503578107
14252887 29 18334296474213405201
14350558 41 18334862727270912101
15757776 16 18113617846098950954
15775835 57 17846497075445964531
177051 138 18272091582729288317
17834074 16 18260833752219404227
20201158 50 18040156218978309891
20279233 1 17749108907037149953
20645477 70 18413102836632162127
20871998 22 18260545584976680084
22485316 2 18272366499628574029
23048698 100 17917996079164986889
23380061 451 17918274259632977057
23557571 272 16370994187851022596
581208 293 18335420192208198481
94968 8 18334299738272615862

> <PUBCHEM_SHAPE_MULTIPOLES>
213.5
8.04
1.46
0.9
9.28
0.32
-0.03
1.93
0.43
-1.22
-0.07
-0.12
-0.1
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
379.206

> <PUBCHEM_SHAPE_VOLUME>
139.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$