21606527
-OEChem-12232222463D
72 76 0 1 0 0 0 0 0999 V2000
3.4831 1.7198 0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9540 -0.7105 1.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2092 -0.0723 -1.3424 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5577 1.2105 0.1932 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2718 2.7868 2.2471 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4586 0.9172 -0.6231 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7999 -0.9909 -0.6698 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6157 1.1764 0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2682 -1.5021 -0.3756 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5031 1.3176 2.3532 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1128 3.4218 1.7942 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1921 -1.1596 -0.4278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6424 2.1421 -1.9569 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6635 3.3670 -2.0941 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7419 -5.9100 0.8351 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2159 0.9968 0.6339 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6340 2.3477 1.0506 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4023 0.3692 -0.4981 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1265 2.2388 1.2914 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3472 0.6338 0.1874 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3354 -0.8645 0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9057 0.3949 -0.1876 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2362 1.3572 0.9504 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9279 -1.4364 0.2742 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8852 0.6841 0.7148 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5034 3.5978 1.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8303 -2.8968 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8477 -0.0673 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1127 0.9800 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3642 1.1100 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0891 1.1534 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1793 -1.1198 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9309 -0.0500 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3072 -0.1169 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5437 2.1413 -1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1674 2.2105 -1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8512 -2.3745 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3371 -2.5395 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0011 -3.3986 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9726 -3.7274 1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6364 -4.5866 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1222 -4.7511 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2751 0.3103 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8475 3.0916 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6128 0.8871 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9091 1.5708 2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2257 0.7968 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6772 -1.0325 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7008 -0.2650 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2133 2.4114 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6619 -1.3918 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1626 1.1215 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6342 4.2832 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9340 4.0458 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8018 -3.2576 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4854 -3.5421 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0883 -3.0086 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0439 1.6203 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0826 2.1359 2.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2456 -1.3701 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2942 0.6776 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3785 -2.4185 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3753 0.4056 2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7358 4.2989 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7366 -1.0344 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1764 2.9934 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 -1.7566 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6274 -3.2851 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2984 3.3037 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3446 -3.8440 2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 -5.3802 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0137 -5.8507 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 22 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 28 1 0 0 0 0
4 16 1 0 0 0 0
4 58 1 0 0 0 0
5 17 1 0 0 0 0
5 59 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 18 1 0 0 0 0
7 60 1 0 0 0 0
8 20 1 0 0 0 0
8 61 1 0 0 0 0
9 21 1 0 0 0 0
9 62 1 0 0 0 0
10 23 1 0 0 0 0
10 63 1 0 0 0 0
11 26 1 0 0 0 0
11 64 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 31 2 0 0 0 0
14 36 1 0 0 0 0
14 69 1 0 0 0 0
15 42 1 0 0 0 0
15 72 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 26 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 34 1 0 0 0 0
29 35 2 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
30 36 2 0 0 0 0
32 37 1 0 0 0 0
33 34 2 0 0 0 0
34 65 1 0 0 0 0
35 36 1 0 0 0 0
35 66 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 67 1 0 0 0 0
39 41 2 0 0 0 0
39 68 1 0 0 0 0
40 42 2 0 0 0 0
40 70 1 0 0 0 0
41 42 1 0 0 0 0
41 71 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
21606527
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
127
30
274
262
299
380
243
266
159
99
151
178
154
157
302
270
308
145
338
341
313
360
358
364
181
142
378
369
109
366
250
215
242
87
297
166
329
228
287
156
236
296
321
72
384
323
354
320
259
387
152
339
325
260
288
117
267
290
222
294
216
312
359
333
118
202
370
292
195
199
365
237
314
175
277
42
264
282
258
337
180
249
176
316
252
162
80
367
303
272
206
232
281
126
350
229
235
310
85
165
340
245
343
29
43
192
213
379
193
381
79
20
163
177
161
200
286
203
10
342
371
268
246
330
185
186
68
96
301
284
125
362
307
211
102
352
353
346
291
56
255
179
239
356
355
226
143
149
225
331
300
295
278
368
74
120
374
334
38
170
224
97
197
58
121
191
357
248
240
223
363
69
78
336
103
187
22
45
26
227
91
315
11
372
306
64
219
311
298
276
182
269
153
144
44
173
208
130
190
141
217
83
230
324
209
322
221
332
35
345
55
279
46
134
32
349
231
184
317
194
254
305
137
135
283
24
76
147
67
318
293
183
6
18
122
2
158
351
385
347
81
344
265
188
146
382
212
210
289
75
261
14
328
174
169
376
241
131
129
136
256
285
49
53
9
119
4
160
7
273
244
8
95
377
148
111
204
253
234
3
207
133
168
37
63
304
116
172
113
171
39
90
107
386
34
257
167
214
205
150
115
238
189
77
110
104
123
61
100
101
263
57
251
93
41
155
218
373
92
19
164
73
114
88
54
98
198
138
112
25
12
86
327
89
13
280
139
52
51
275
247
383
132
108
233
94
36
5
47
309
65
220
84
140
335
23
40
66
82
124
60
271
16
71
196
361
70
50
105
62
201
48
319
28
15
326
106
59
27
348
33
31
17
21
375
128
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.56
10 -0.68
11 -0.68
12 -0.16
13 -0.57
14 -0.53
15 -0.53
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.56
23 0.28
24 0.28
25 0.56
26 0.28
28 0.09
29 0.08
3 -0.36
30 0.09
31 0.47
32 0.05
33 0.08
34 -0.15
35 -0.15
36 0.08
37 0.03
38 -0.15
39 -0.15
4 -0.68
40 -0.15
41 -0.15
42 0.08
5 -0.68
58 0.4
59 0.4
6 -0.36
60 0.4
61 0.4
62 0.4
63 0.4
64 0.4
65 0.15
66 0.15
67 0.15
68 0.15
69 0.45
7 -0.68
70 0.15
71 0.15
72 0.45
8 -0.68
9 -0.68
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
27
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 13 acceptor
1 14 donor
1 15 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 16 17 18 19 22 rings
6 12 28 30 31 32 33 rings
6 2 20 21 23 24 25 rings
6 29 30 33 34 35 36 rings
6 37 38 39 40 41 42 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
42
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10
> <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>
21
> <PUBCHEM_CONFORMER_ID>
0149B07F00000001
> <PUBCHEM_MMFF94_ENERGY>
141.6362
> <PUBCHEM_FEATURE_SELFOVERLAP>
137.205
> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18045501911099759933
10165383 225 18410576210957730876
10190108 129 18334576841400089086
11443803 9 17096954519473028780
11456790 92 18131063840932873616
11479125 193 16842748619835579241
11534866 41 18113622309145017731
11963148 33 18186519912428514035
12522641 24 18271806787922543874
13540713 4 17825658967746609469
13692114 37 18263925616854523803
14028597 1 17989490688979725248
14347424 109 18268150851772726955
14565420 104 18342453777087081506
14910700 183 18336823220901671132
15183329 4 11819259071620918509
18393751 57 18265602363987317544
19841028 212 18334012766951661147
20028762 73 18261678193596253782
20511986 3 18411979170683209183
21033648 29 18197487627589723400
21130935 74 18337115567226637323
21927370 108 17694784017927472506
22311459 1 18260274061360125500
22956985 138 17461143367607964994
23559900 14 17824542967881529413
3178227 256 18411415112406828792
32027 91 18046339743867411647
4173938 306 17969764432875966485
4353968 344 8500727426760417128
4874694 18 18335415786621818231
5104073 3 18192431866528948233
5265222 85 18334017229543319316
5385378 56 18412261706100071506
57816373 69 18198626532504843399
613672 6 17386021559011202521
6703917 75 18336559300147448060
> <PUBCHEM_SHAPE_MULTIPOLES>
776.3
20.21
5.72
1.76
32.77
7.56
0.17
-3.68
9.22
-9.32
1.51
-0.61
-1.28
1.84
> <PUBCHEM_SHAPE_SELFOVERLAP>
1691.408
> <PUBCHEM_SHAPE_VOLUME>
414.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$