517637
 OpenBabel05082101313D

 37 38  0  0  1  0  0  0  0  0999 V2000
   -0.8215   -1.5611   -0.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616    0.2565    0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538   -2.2339    1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    1.1520    2.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -1.9291   -0.7807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8738   -1.1318    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277   -1.6397   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -1.7685    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -1.3456    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    1.6615    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    1.0100    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674   -1.4803    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927   -0.8305   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.9234    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    1.9853   -0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -1.0825    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196   -0.4329   -1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    2.5357    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678    2.5976   -1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -0.5589   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    2.8729   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -3.0040   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455   -1.3659    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387   -1.3496    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -2.2426   -2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -1.8719   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904   -0.5944   -2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -1.8848    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -0.7161   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    1.6605    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127    1.7944   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -1.1797    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -0.0241   -2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    2.7470    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    2.8618   -2.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534   -0.2483   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590    3.3482   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  1  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  2  0  0  0  0
 15 31  1  0  0  0  0
 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
517637

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 0.09
11 0.63
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 0.28
6 0.28
8 0.63
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 10 14 15 18 19 21 rings
6 9 12 13 16 17 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
0007E60500000027

>  <PUBCHEM_MMFF94_ENERGY>
68.7033

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18340202002747956511
11132069 177 18341331076846491138
11578080 2 17896856872910147364
12156800 1 16456499839936339196
12596599 1 18131636660040314108
128993 33 17332825850450231352
13140716 1 18411987991870873697
133893 2 18117842328771013253
14142880 1 18198619926354063913
14181834 199 17981584259361192823
14251745 187 18122632914282605560
14251751 93 17685792220235174238
14955137 171 17910715065757748913
1601671 61 18195530281969830649
16945 1 18129945568017159057
17357779 13 18056167324223403558
17492 54 18115606940206642988
19868273 325 18410854322088669310
20600515 1 17622956470378856635
20691752 17 18042388270437331473
20905425 154 17838059569116913790
21041028 32 18199199553987339883
21623110 236 18340487880694380496
22112679 90 18410864239410625646
22889148 1 17910927189733994199
229495 10 16298971834157102642
23402539 116 18341323431958237278
23419403 2 17266602548165726560
23557571 272 17632285809070509607
238 59 16826692593179266159
2803657 2 18334860541042835950
3797600 57 16666049258651923402
5845 1 8565509645711649831
6438718 38 18201166459486995111
81228 2 18341609287405892258
9925002 15 16982906699964972494

>  <PUBCHEM_SHAPE_MULTIPOLES>
408.69
4.97
3.43
1.72
1.74
1.88
-0.1
-2.59
-0.18
-0.14
-0.37
-0.63
0.06
-1.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
874.168

>  <PUBCHEM_SHAPE_VOLUME>
225.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
