131752171
-OEChem-09042108213D
69 73 0 1 0 0 0 0 0999 V2000
0.0200 -4.2149 0.5417 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8313 -2.3155 -0.4688 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6005 -4.9136 0.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1665 -1.8514 0.5565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2107 -3.9954 -2.3777 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4942 -5.5483 2.9060 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5401 -1.4116 -2.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0284 0.3594 0.2035 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0891 2.6925 -0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2700 3.8306 -1.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9439 4.2856 -0.5354 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3216 0.8073 0.5757 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1212 4.7868 2.0717 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2068 -3.3962 -1.1607 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2604 -4.6531 -0.2863 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7534 -3.0317 -1.4772 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3636 -4.4955 0.9459 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1235 -3.0108 -0.2180 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3290 -5.7699 1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5483 -0.7211 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4606 -1.3982 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9389 -0.7273 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1161 0.4353 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6641 0.4261 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0411 -0.3649 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9989 1.5802 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6067 1.5906 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7880 2.7827 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7192 0.6603 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7760 1.4879 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2519 2.6584 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2311 1.3078 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3498 1.7426 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0929 1.4954 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7439 0.9514 1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3606 2.5144 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9364 1.9949 1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4674 1.3270 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1185 0.7829 1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9578 3.5385 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5336 3.0189 1.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9802 0.9708 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5443 3.7908 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7590 -3.6247 -2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9127 -5.5108 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7105 -2.0557 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7158 -3.6797 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1731 -3.0191 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3267 -6.0444 2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9063 -6.6025 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1360 -4.9990 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7525 -3.9800 -3.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4833 -6.3717 3.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4637 -1.6171 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1985 0.4380 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9038 -0.4979 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8461 0.7286 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8567 3.5318 -0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5147 3.4284 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7120 1.7687 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0861 0.8036 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6868 2.3199 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1399 1.4337 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1337 1.4738 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5056 0.5059 2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1993 3.2079 2.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4993 0.5621 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0975 3.9694 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7094 4.8141 2.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 51 1 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
5 16 1 0 0 0 0
5 52 1 0 0 0 0
6 19 1 0 0 0 0
6 53 1 0 0 0 0
7 21 2 0 0 0 0
8 24 1 0 0 0 0
8 30 1 0 0 0 0
9 27 1 0 0 0 0
9 59 1 0 0 0 0
10 28 2 0 0 0 0
11 40 1 0 0 0 0
11 68 1 0 0 0 0
12 42 1 0 0 0 0
12 67 1 0 0 0 0
13 43 1 0 0 0 0
13 69 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
22 54 1 0 0 0 0
23 27 1 0 0 0 0
23 55 1 0 0 0 0
24 26 1 0 0 0 0
25 29 2 0 0 0 0
25 56 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 31 1 0 0 0 0
29 33 1 0 0 0 0
29 57 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 58 1 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
33 36 2 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
34 60 1 0 0 0 0
35 39 2 0 0 0 0
35 61 1 0 0 0 0
36 40 1 0 0 0 0
36 62 1 0 0 0 0
37 41 2 0 0 0 0
37 63 1 0 0 0 0
38 42 2 0 0 0 0
38 64 1 0 0 0 0
39 42 1 0 0 0 0
39 65 1 0 0 0 0
40 43 2 0 0 0 0
41 43 1 0 0 0 0
41 66 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
131752171
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
107
272
294
75
271
192
187
181
203
323
285
334
86
362
159
390
178
27
338
291
393
115
101
120
386
1
92
370
310
173
109
356
116
314
215
276
321
165
35
228
129
381
108
212
141
354
48
84
55
45
30
361
41
243
179
371
24
114
253
153
266
326
49
199
202
389
289
166
117
275
344
124
186
322
147
249
31
384
189
56
282
378
163
53
394
160
288
238
16
135
184
157
320
143
40
50
200
262
237
201
58
303
225
258
240
308
59
300
140
263
22
170
133
298
209
169
268
236
68
137
318
127
150
355
277
284
220
69
36
119
171
110
340
14
70
368
152
105
292
191
158
102
46
126
167
257
175
206
63
279
180
350
216
17
254
80
332
347
336
316
118
230
311
269
229
144
234
37
324
345
43
309
315
256
79
81
136
250
329
76
297
4
98
85
222
255
283
15
190
139
47
357
232
223
88
333
342
18
64
62
66
392
208
287
273
151
293
252
221
360
44
89
373
239
113
10
286
246
319
335
61
146
148
317
331
343
82
363
125
265
194
25
193
349
379
122
96
301
174
312
299
182
251
91
145
244
218
3
339
387
374
260
106
138
95
247
217
385
325
188
176
327
259
9
351
97
23
111
328
130
226
380
213
38
149
54
375
205
204
20
195
395
172
337
281
72
168
248
305
164
21
313
156
219
26
77
93
162
52
245
19
296
198
270
112
391
352
377
274
388
278
100
295
33
60
383
5
353
131
330
161
307
341
99
87
376
104
177
183
233
12
196
348
51
134
306
78
128
74
39
103
34
197
73
382
65
155
8
6
57
67
227
231
42
242
94
207
32
83
211
142
235
372
185
123
304
28
71
367
7
11
121
290
154
346
280
359
267
214
366
302
90
13
241
261
369
364
210
358
29
365
264
132
224
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
62
1 -0.56
10 -0.57
11 -0.53
12 -0.53
13 -0.53
14 0.28
15 0.28
16 0.28
17 0.28
18 0.56
19 0.28
2 -0.43
20 0.08
21 0.71
22 -0.15
23 -0.15
24 0.08
25 -0.14
26 0.09
27 0.08
28 0.47
29 -0.18
3 -0.68
30 0.05
31 -0.14
32 0.03
33 0.03
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.36
40 0.08
41 -0.15
42 0.08
43 0.08
5 -0.68
51 0.4
52 0.4
53 0.4
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.45
6 -0.68
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.45
68 0.45
69 0.45
7 -0.57
8 -0.16
9 -0.53
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 10 acceptor
1 11 donor
1 12 donor
1 13 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 14 15 16 17 18 rings
6 20 22 23 24 26 27 rings
6 32 34 35 38 39 42 rings
6 33 36 37 40 41 43 rings
6 8 24 26 28 30 31 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
43
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
384
> <PUBCHEM_CONFORMER_ID>
07DA60EB00000002
> <PUBCHEM_MMFF94_ENERGY>
137.5759
> <PUBCHEM_FEATURE_SELFOVERLAP>
101.587
> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18120655722157272493
10290309 65 18338226086054252772
10675989 125 18342181008188895712
10985338 15 17130966750866788591
11607047 403 18260261924077841867
11607047 74 18341046307467340910
12522641 33 18411982481238240581
13165053 371 18340774732970736737
14068700 686 18336545993611310677
14415360 78 18058448879866720536
14725015 67 18336265618693801236
15890870 6 18411140260286006708
16114785 44 18195526124093705274
16992787 43 18272091600258135697
18393751 57 18334006224750669740
18681886 176 17837205970417310078
21703447 108 18117557319210356267
22311459 1 18409169926880319837
23522609 53 17417264113479818025
4112364 45 18261382343970314394
4760202 70 18060128861478789389
508706 21 17768241664150642760
5109719 28 18411704283580280081
5219985 13 18410289250938258044
57634706 280 18410858771695939115
5776283 40 18338250289070100742
6669772 16 18410854360906684797
6695519 79 18193023524086092203
9849439 229 18410571816920999374
> <PUBCHEM_SHAPE_MULTIPOLES>
808.62
23.34
8.35
1.72
36.94
10.86
0.4
-34.81
5.07
-17.01
3.08
-1.4
1.16
3
> <PUBCHEM_SHAPE_SELFOVERLAP>
1776.329
> <PUBCHEM_SHAPE_VOLUME>
430.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$