5280637
  -OEChem-08312211383D

 52 55  0     1  0  0  0  0  0999 V2000
   -3.6328    0.0537   -0.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    0.7781    1.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8050   -1.8628    1.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0690   -2.5108   -1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146   -1.1778    2.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -0.1910   -3.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    0.0313    0.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    4.3783   -0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    3.8740   -0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6665   -0.7218    0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0314   -3.4054   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749   -1.7541    0.6962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5645   -1.3935   -0.7867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7153   -0.6842    1.4808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1883   -1.0117   -1.3370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4004   -0.3184    0.7925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2708   -0.5356   -2.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    1.2546    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254    0.4141    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    2.5823    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873    0.9043    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    2.2308    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    3.0755    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    2.7220   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.4888   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    1.7433   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306   -0.5296   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622   -0.1475    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -1.8795   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725   -1.1095    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -2.8414   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540   -2.4564   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0091   -2.7375    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2750   -0.5684   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3422    0.2053    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979   -1.8654   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155   -1.1757    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009    0.3551   -2.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609   -1.3146   -3.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2642   -2.5390    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4412   -3.2458   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8591   -1.9700    2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    0.4957   -2.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -0.6164    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    3.2324    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.0951   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072    4.6065   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6427    0.8909    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -2.2068   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636   -3.8871   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2294   -1.5150    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6253   -4.2791   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 40  1  0  0  0  0
  4 13  1  0  0  0  0
  4 41  1  0  0  0  0
  5 14  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  8 47  1  0  0  0  0
  9 24  2  0  0  0  0
 10 30  1  0  0  0  0
 10 51  1  0  0  0  0
 11 32  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280637

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.53
11 -0.53
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.09
23 0.08
24 0.47
25 0.05
26 -0.14
27 0.03
28 -0.15
29 -0.15
3 -0.68
30 0.08
31 -0.15
32 0.08
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.15
45 0.15
46 0.15
47 0.45
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.45
52 0.45
6 -0.68
7 -0.16
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 donor
1 9 acceptor
6 1 12 13 14 15 16 rings
6 18 19 20 21 22 23 rings
6 27 28 29 30 31 32 rings
6 7 21 22 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
57

> <PUBCHEM_CONFORMER_ID>
0050937D00000003

> <PUBCHEM_MMFF94_ENERGY>
104.825

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12535350094952660979
10411042 1 18335990796120720536
10577160 103 16226057729873557996
10622 236 18413105043791521811
10670039 82 14634863158876937223
11135926 11 18119820354854127972
11211813 128 18343303640380077626
11227688 84 18191024491777432778
11410812 94 16153699879088265974
11497681 19 18271530789630528974
12107183 9 18269292192230041401
12166972 35 18040159517465857078
12342043 65 17316223586027674587
12390115 104 9294990397926327384
12422481 6 17203055079647930815
12559416 138 18342166731380805918
12633257 1 15769773589326215153
12655364 74 13032932038279364066
13540713 5 18265922227081507424
13673619 4 17458921426332289027
13782708 43 17749952284127630979
14429380 30 18336833009285080698
1454969 45 18410579509661237244
14950920 106 16271915013371172210
15183329 4 15719387326574878722
15320294 125 17489871570547619415
16126227 98 8611314587524288866
1813 80 18201168723272506989
19315092 285 17703507791725251120
20028762 73 18272936020587371430
21033650 10 16008743589770065501
22393880 68 17531237387953402403
23522609 53 17913804762252321864
23536364 44 18040990705301494565
23559900 14 18116156743001680704
24771750 20 17175479598696854564
25025965 108 18194949761216551026
314194 84 18340775913663567864
34797466 226 16516533364355686525
3882209 13 17247768794788739594
4015057 19 18262245533169503097
44880568 143 17022618659305112572
46194498 28 17314230140659415797
513202 73 18342455889910460143
5937810 71 8933558966463660522
5969126 39 18337388245561556312
636775 72 8716815456047086854
6431902 208 18410573946861190586
6691757 9 17487908804874613665
6712543 237 15769777918347775967
7970288 3 18411702110031435451
96874 4 18130782391183017511

> <PUBCHEM_SHAPE_MULTIPOLES>
593.98
17.78
4.12
1.79
8.46
2.96
-0.85
-21.27
0.2
3.11
-0.56
-4.45
-0.6
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1304.787

> <PUBCHEM_SHAPE_VOLUME>
317.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
