1102
  -OEChem-06042102303D

 29 28  0     0  0  0  0  0  0999 V2000
   -0.6319   -0.3844   -0.0183 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892    0.3086    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5584   -0.3239    0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -0.4840   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    0.4191   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069    0.3444   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149    0.4644   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075   -0.3547    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -0.5050    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656    0.5156    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089   -1.1265   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013   -1.1439    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    1.0740   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    1.0545    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    0.9958   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997    1.0036    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024    1.1026    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    1.1228   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -0.9841   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166   -1.0073    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207   -1.0126   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813   -1.1500    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032   -1.1620   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832    1.1527   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713    1.1688    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755    0.9290    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    0.9179   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5763   -0.9160   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3875    0.2664   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 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>
1102

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
279
332
140
50
132
322
331
187
2
232
63
240
15
351
259
136
315
40
209
224
95
101
81
231
254
3
329
325
109
10
233
324
359
290
92
13
362
6
346
145
342
44
253
298
221
83
20
333
285
4
170
339
48
318
228
7
234
103
12
304
14
249
21
319
77
302
238
273
326
125
74
269
155
5
263
286
116
356
25
91
166
11
262
320
60
246
225
343
291
258
159
8
350
218
191
256
241
357
196
237
129
34
363
168
244
216
235
316
139
314
330
24
276
56
307
223
275
153
247
69
222
226
28
214
68
124
102
293
82
66
177
250
201
323
105
270
138
27
354
341
86
300
113
62
104
210
207
338
213
299
49
281
175
229
200
93
288
111
80
345
71
32
327
309
292
26
220
150
108
122
301
85
257
112
42
328
84
312
30
236
274
203
190
171
154
295
205
78
142
18
188
242
278
87
35
88
151
355
317
335
135
16
360
243
160
96
59
334
148
147
117
131
100
73
127
321
126
97
19
99
361
134
70
211
120
313
344
215
23
347
277
252
55
271
33
353
272
217
76
305
227
261
36
64
137
264
184
245
58
267
57
9
133
284
72
337
192
165
130
118
287
89
349
41
283
194
297
265
29
260
230
311
174
163
348
198
251
182
107
358
289
176
51
352
268
266
204
119
239
106
37
248
146
22
164
336
53
186
121
45
306
128
193
79
162
340
149
308
282
183
206
65
115
94
181
38
255
167
61
52
67
161
152
98
195
310
75
303
202
114
144
46
47
110
17
169
54
208
294
157
43
90
39
219
143
185
31
180
172
280
123
158
296
178
199
189
197
179
141
173
156
212

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.9
10 0.27
19 0.36
2 -0.99
26 0.36
27 0.36
28 0.36
29 0.36
3 -0.99
5 0.27
7 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 cation
1 2 donor
1 3 cation
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000044E00000001

> <PUBCHEM_MMFF94_ENERGY>
-10.7224

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575080368111622
14123238 8 18410575080368118132
15501527 16 18339081480763082873
17834072 33 18272087244374612476
17834076 25 18410575084673641410
20645477 70 18200315407992388726
20719005 15 18410575080368124613
20767249 13 18410011030913638027
22485316 2 18409727356998347194
23402539 116 18408598163225862429
366044 4 18333450945434772507
42788 4 18410855456049537280

> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
12.66
0.77
0.59
0.22
0.01
0
-0.15
-0.14
0
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
333.254

> <PUBCHEM_SHAPE_VOLUME>
122.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
