197701
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -2.2264   -1.0909   -1.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366   -1.7007   -0.5349 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3547    0.0426    0.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -0.5151    0.8427 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -0.3471   -0.5775 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    1.6367    0.1635 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429   -0.6729   -0.0592 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6434   -0.0252    0.8691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5338    1.0352   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094   -1.2686    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -0.1519    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764    0.2927   -1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    0.3363    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787    2.4288   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    0.1777    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145    1.9489    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456    1.3353   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823   -2.2000    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780   -1.3597   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -0.9291    2.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446    0.7808    2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    0.6340   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219    0.4154   -1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -1.5140    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -0.9629   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384    2.0355   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    2.5053   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    3.4434   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  1  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
>  <PUBCHEM_COMPOUND_CID>
197701

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
74
325
73
111
385
350
248
294
207
58
351
390
388
138
387
369
279
237
81
179
218
251
289
336
140
330
40
354
9
183
261
284
223
293
211
355
297
55
230
242
333
361
382
163
27
281
69
275
273
61
170
167
184
298
212
339
321
94
5
240
306
365
299
267
147
26
222
182
205
245
175
395
253
381
338
8
187
62
10
329
360
131
132
266
264
356
231
89
194
290
56
394
18
215
227
224
271
210
177
343
36
117
168
341
254
389
154
247
162
101
185
161
376
60
91
241
142
203
43
199
206
250
11
150
269
288
112
296
30
346
189
286
109
323
165
137
377
366
314
190
243
130
373
276
181
33
128
233
352
97
19
86
308
24
202
110
174
244
257
252
145
386
143
103
396
262
347
301
270
113
135
87
295
70
340
105
77
324
41
197
287
209
274
383
362
186
380
191
219
374
80
188
114
166
304
246
95
334
156
44
84
349
42
151
34
300
158
47
259
260
342
4
17
256
358
371
322
318
118
313
378
146
280
315
172
375
96
75
49
357
148
106
51
370
66
125
217
391
317
307
331
255
226
108
232
83
65
16
198
272
39
327
265
100
50
328
258
116
193
345
88
38
384
195
25
149
78
316
71
28
178
52
45
392
37
291
32
126
99
136
6
192
220
238
359
234
283
309
68
157
141
85
153
277
393
335
249
129
228
320
363
225
348
2
312
53
92
57
139
310
121
59
176
239
303
236
22
144
115
196
353
379
200
278
235
229
123
302
21
311
67
3
344
268
79
372
104
160
20
72
368
35
90
107
54
31
326
119
332
152
282
164
292
127
169
367
63
23
12
134
221
102
98
263
29
201
7
208
204
214
93
155
48
364
285
159
216
124
122
337
133
82
305
120
76
14
64
171
13
180
319
173
15
46
213

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.28
11 0.37
12 0.28
13 0.55
14 0.25
2 -0.52
24 0.4
25 0.4
3 -0.52
4 -0.82
5 -0.45
6 -0.7
7 1.04

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
4 4 5 6 13 cation
5 1 8 9 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0003044500000145

>  <PUBCHEM_MMFF94_ENERGY>
57.6568

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.644

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17489592293871353664
13024252 1 16950289486053287419
13296908 3 18410856529897005738
14115302 16 17703790349239142567
15310529 11 18199757014845793537
16945 1 18114172017487067019
18186145 218 16950288386335970302
20361792 2 18411423877886239478
20653085 51 18333166176671559905
207724 885 18271808982217945023
21501502 16 18262525921487936013
21947302 44 17896600780905110784
22802520 49 17822017552876211049
232386 152 16845576447561205838
23402539 116 18334571297029605178
2748010 2 17170127090350749955
3286 77 18186806923865021107
369184 2 15770059415194512795
75552 356 16128653050507766603
81228 2 17973727978651967808
9939556 21 18343304794723577077

>  <PUBCHEM_SHAPE_MULTIPOLES>
250.58
5.27
1.75
1.25
2.53
0.87
0.08
-1.84
-0.34
0.97
-0.33
-0.64
-0.16
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
496.869

>  <PUBCHEM_SHAPE_VOLUME>
149.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
