46970377
  -OEChem-06191323393D

 56 58  0     1  0  0  0  0  0999 V2000
   -0.5721   -2.1998    1.3769 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918   -1.6181    2.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691   -3.6066    1.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7889    0.8650   -1.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808   -1.8045    0.4011 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.7362    1.1460   -0.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8789    0.9131    0.4718 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904   -0.3040   -0.0712 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2996   -0.4133    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442   -0.7230   -1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -2.1155   -1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -2.1962   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    1.1141    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289   -1.2809    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608    2.1694    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    0.7614    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.0356    0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555   -1.8717   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    0.1706   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423    1.5578   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410    0.7683    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253    2.6027    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8332    2.3397    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614    3.2476   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -1.1460   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    1.4050   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814    0.1832   -2.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516   -1.0059    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    0.3029    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -0.1688    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -0.7272   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494   -0.0048   -2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -2.8537   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -2.3696   -2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982   -3.2236   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -1.5276   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    1.8060   -0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    1.5305    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    0.4441    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -2.8951   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640    1.9097   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413    0.3989    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573    3.1220   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    3.1884   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    4.2606   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0753    1.5988    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5689    2.2353    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9871    3.3326    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    2.5907    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    1.9917    2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    3.6347    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712   -1.6701   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    1.6237   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -0.0850   -3.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0403   -0.6781   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179    0.8835   -2.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  4 19  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 21  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 25  2  0  0  0  0
 18 40  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46970377

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.45
12 0.36
13 0.26
14 -0.01
15 0.14
16 -0.14
17 -0.15
18 -0.15
19 0.08
2 -0.65
20 -0.3
21 0.04
25 -0.15
26 0.08
27 0.28
3 -0.65
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
5 -0.85
52 0.15
53 0.15
6 0.05
7 -0.57
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 6 7 21 cation
4 15 22 23 24 hydrophobe
5 6 7 20 21 26 rings
6 14 16 17 18 19 25 rings
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
02CCB60900000002

> <PUBCHEM_MMFF94_ENERGY>
67.0632

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.614

> <PUBCHEM_SHAPE_MULTIPOLES>
526.95
13.89
3.43
1.94
19.8
0.06
-0.04
-11.35
4.85
-2.36
-0.87
-1.53
0.55
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1092.513

> <PUBCHEM_SHAPE_VOLUME>
304.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$