8977
  -OEChem-06042102333D

 43 45  0     1  0  0  0  0  0999 V2000
    4.7220    0.1665   -0.6744 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.5197   -2.3941    0.1326 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853    1.0846   -0.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    3.8103   -0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754    3.7388    1.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    0.9301   -0.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -1.0821    0.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425    1.1512    0.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -0.2161   -1.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6557   -2.9770    0.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635   -3.2704    1.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482   -3.2024   -1.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -2.1074   -0.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    0.2423    0.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456    0.5715   -0.8586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -1.7224    1.0608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949   -1.1862   -0.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260    0.6864   -1.6170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    2.5760    0.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5105    2.5034    1.1841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8898    1.4310   -0.4163 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3316    2.0194    0.0017 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6284    1.3396    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048   -0.0874   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -0.7850    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270   -1.2814    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343   -1.9050    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0997   -0.0342   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    2.4988    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.7622    1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    1.7228   -1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514    2.8387   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    0.4592    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    2.0273    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    3.7795   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    3.6070    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698   -0.7915    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857    1.4617   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7873    1.5698   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9778    0.3537   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    1.9317   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -4.0925    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228   -4.0123   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5 20  1  0  0  0  0
  5 36  1  0  0  0  0
  6 23  1  0  0  0  0
  8 41  1  0  0  0  0
 10 27  2  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 24  1  0  0  0  0
 15 28  1  0  0  0  0
 15 38  1  0  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  2  0  0  0  0
 18 28  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 26  2  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8977

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
266
197
305
287
358
26
158
28
112
44
292
321
71
118
349
380
42
362
255
330
98
252
263
109
195
120
296
171
279
66
17
332
81
329
204
3
320
160
311
257
90
274
91
203
309
47
48
395
253
22
218
53
397
262
189
149
137
222
56
345
302
299
319
9
348
35
154
127
38
8
289
80
128
208
313
194
23
139
46
341
40
169
328
138
43
176
248
32
265
172
340
312
303
350
50
199
161
307
245
177
6
251
202
229
220
215
52
110
387
76
167
227
327
323
285
27
79
103
308
173
322
151
34
62
236
117
339
7
134
162
306
315
33
115
300
258
213
107
88
354
223
10
399
69
37
297
178
196
316
105
357
344
282
226
351
191
41
294
85
278
83
270
389
217
93
184
228
89
371
256
156
129
383
214
181
122
237
99
325
182
168
338
390
104
114
295
45
304
201
31
284
145
211
15
225
70
331
200
188
368
233
95
381
216
276
243
193
175
19
230
234
293
5
212
318
326
146
335
119
51
346
4
192
261
135
219
333
106
153
210
254
163
310
224
140
280
165
385
67
366
343
82
241
64
101
130
267
121
150
102
86
394
111
77
240
20
159
235
144
249
342
283
157
353
291
84
392
166
376
324
155
290
87
386
373
336
250
286
16
68
400
281
260
25
277
108
369
317
13
246
14
377
74
136
384
24
187
231
382
126
363
61
164
298
78
221
60
92
364
314
269
116
63
273
147
141
242
360
170
247
206
355
393
275
18
174
97
59
388
133
65
49
113
11
205
152
268
180
370
123
96
29
73
374
124
198
244
179
186
21
359
272
132
143
148
259
264
36
356
183
54
238
57
352
30
2
391
365
94
12
190
367
232
72
396
347
207
301
361
337
398
39
125
239
58
209
185
288
100
55
131
142
372
75
375
334
271
378
379

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 1.51
10 -0.57
11 -0.77
12 -0.77
13 -0.7
14 0.05
15 -0.53
16 -0.57
17 -0.66
18 -0.85
19 0.28
2 1.51
20 0.28
21 0.54
22 0.28
23 0.28
24 -0.07
25 0.04
26 0.14
27 0.87
28 0.55
3 -0.56
35 0.4
36 0.4
37 0.15
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.5
42 0.5
43 0.5
5 -0.68
6 -0.55
7 -0.54
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 15 donor
1 17 donor
1 18 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 8 acceptor
1 9 acceptor
3 14 16 25 cation
4 2 11 12 13 anion
5 14 16 24 25 26 rings
5 3 19 20 21 22 rings
6 15 17 24 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000231100000001

> <PUBCHEM_MMFF94_ENERGY>
15.5664

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.729

> <PUBCHEM_SHAPE_FINGERPRINT>
11796584 16 18186513328221478505
12553582 1 18272364300236222534
12760667 363 18343023242236956172
12788726 201 18339924792673608618
13134695 92 17630889511535652889
13402501 40 18335420218157610314
13631057 29 18341341011696911308
14251757 17 17968367962202337975
14790565 3 17618223906277362929
14840074 17 17704072910320405303
14866123 147 18052257298236233753
14931854 50 18334305232253342662
15183329 4 18408602544156022069
15664445 248 17822007666199599948
15927050 60 17478327995631331708
17349148 13 16845302691126087925
17492 89 18197216949965823622
17909252 39 18271816666627230706
18222031 100 17704352177837029596
21250096 35 18341895194698752886
21279426 13 18263918857134480749
21315764 371 15769479993815386279
2215653 11 18410567401504637511
23559900 14 18263918994294300765
25222932 49 18270682111728362590
2871803 45 18411423908357289796
3004659 81 17968090894347629546
3421961 26 18270119165774275144
345986 75 17775568619551468177
463206 1 18266744769068434726
5265222 85 17757557726342740188
5283173 99 18114456756617947429
5309563 4 18341056318835024243

> <PUBCHEM_SHAPE_MULTIPOLES>
494.46
12.69
4.13
1.26
1.42
0.61
0.11
-7.79
4.39
-2.02
-1.61
-0.28
0.06
1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1026.649

> <PUBCHEM_SHAPE_VOLUME>
284.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
