122423373
  -OEChem-06192423273D

 56 60  0     1  0  0  0  0  0999 V2000
    5.5032    3.7992    0.8027 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6408    1.9596    1.9383 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698   -2.0580    0.3752 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -1.2797    1.8960 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -3.5934    1.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    3.5453   -1.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -1.7640    0.1075 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569    0.6254    0.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    1.5660   -1.5537 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    2.4531   -1.1085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826    0.2409   -0.9960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444    1.4653   -1.5686 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113   -1.7745    0.5923 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3481   -0.3700    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541   -0.7872   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    0.4653   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459   -2.3793   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    1.8656   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -2.7612    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762    2.4315    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -2.8391   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -2.1198    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9448    2.1448    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294   -2.1942   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -3.6331   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -1.4262    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406   -2.9882   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -3.7078   -1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523   -0.0613   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121    0.8636    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574    2.1180   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458    0.5294    1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638    2.4477   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327    3.0474    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2204    1.4566    1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2641    2.7123    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9750   -2.4224    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520   -0.0931    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -0.3298    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   -0.5481   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -1.2680   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694   -2.4442   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -3.3905   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682   -1.7874   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906   -1.4994    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7381    2.5829    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155    2.5829   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1330    1.0688   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060   -4.1970   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -3.0534   -1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461   -4.3252   -2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498   -0.4345    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3829    4.0305   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    1.6324   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9476    1.1989    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0243    3.4300    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 19  2  0  0  0  0
  6 33  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  2  0  0  0  0
 12 33  1  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  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 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 25 49  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 52  1  0  0  0  0
 34 36  1  0  0  0  0
 34 53  1  0  0  0  0
 35 36  2  0  0  0  0
 35 55  1  0  0  0  0
 36 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122423373

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.34
10 -0.34
11 -0.51
12 -0.37
13 0.3
14 0.26
15 0.48
16 0.01
18 0.01
19 0.54
2 -0.34
20 0.86
21 0.09
22 -0.15
24 -0.14
25 -0.15
26 0.88
27 -0.15
28 -0.15
29 0.3
3 -0.34
30 0.09
31 0.09
32 -0.15
33 0.54
34 -0.15
35 -0.15
36 -0.15
4 -0.34
45 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.37
55 0.15
56 0.15
6 -0.57
7 -0.66
8 0.05
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 11 acceptor
1 12 donor
1 5 acceptor
1 6 acceptor
3 8 10 18 cation
3 8 9 16 cation
5 8 9 10 16 18 rings
6 11 12 29 30 31 33 rings
6 21 22 24 25 27 28 rings
6 30 31 32 34 35 36 rings
6 7 8 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10

> <PUBCHEM_CONFORMER_ID>
074C084D00000001

> <PUBCHEM_MMFF94_ENERGY>
93.4615

> <PUBCHEM_FEATURE_SELFOVERLAP>
58.418

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 8934736495564914154
10439779 11 18269264828692594360
10673678 19 18199754657161884611
11720765 8 17700432299374257614
12107183 9 18338222788057121586
12422481 6 18041572347305938085
12655387 17 14924511824321420813
12925494 130 17755860814982128397
12978246 48 18263646156385727789
13782708 43 12757412974438207768
14251764 75 18342460335180635913
14294032 229 18129946801222126779
14395042 24 18118131501405720403
15510800 12 10087628300108828100
16112460 7 18341058406637744272
18393751 57 18335426734430315171
19309040 13 17346612858536957901
20691028 202 18273211984640590977
20764821 26 18270381863306799177
208703 8 8430317909297045184
21033648 144 18261385629493721351
21716022 299 14546493030004554831
21987483 16 18114190701550217835
2838139 119 18338514128156823455
3388396 114 16902142180615308788
3459 39 18270666680147692584
397638 26 18271516568677417960
437795 96 17825091636900776613
469060 322 17686919605520557586
50009960 94 16955100017551610515
5081480 168 17268647408087150847
5104073 3 18259987080267074314
5219985 13 18342461451983110295
5252454 2 18342168986042196931
5951187 136 17916034464237177044
6036956 94 17758115182864217789
6176135 31 18334581264784354389
6371009 1 18119235414446092092
7808743 9 18269834366709044618
7970288 3 7997966860422419337

> <PUBCHEM_SHAPE_MULTIPOLES>
670.14
15.92
5.53
1.58
3.21
1.01
0.05
-18.47
-5.54
1.56
0.9
-0.77
-0.2
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1488.995

> <PUBCHEM_SHAPE_VOLUME>
359.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
