72812405
-OEChem-03232321003D
52 55 0 1 0 0 0 0 0999 V2000
-1.5766 -1.3869 -1.3638 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5065 -1.1050 0.7355 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0589 -3.5358 1.1703 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9720 -1.0800 0.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0052 -4.1276 -0.6121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1018 1.4600 0.1837 O 0 3 0 0 0 0 0 0 0 0 0 0
4.2580 -2.8927 0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8392 1.0701 -0.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0726 4.1823 -1.6082 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6329 4.1574 0.6923 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1785 -2.4984 0.7443 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8089 -1.7553 -0.4342 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8236 -3.0924 0.3554 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8091 -0.7472 -1.0177 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9198 -2.0288 -0.2654 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3393 -0.0851 -2.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7418 -0.5912 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9411 0.8874 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8369 -1.3551 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1475 -0.7533 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2412 0.6405 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2612 1.7486 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3028 -1.5313 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4804 1.2527 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6101 2.5719 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0441 1.7363 1.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5413 -0.9163 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6300 0.4739 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7419 3.3830 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1758 2.5474 1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5248 3.3707 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0606 -1.8130 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1333 -2.4730 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3579 -3.5454 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6140 0.0478 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0723 -2.5573 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5967 0.6108 -2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2639 0.4674 -2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5299 -0.8309 -3.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6313 -3.9953 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6910 -0.4171 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1357 -4.5293 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7815 -2.4314 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5421 2.3360 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 2.5775 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7808 1.1095 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4406 -1.5205 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7758 2.5292 2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1567 -3.2490 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5241 0.3823 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4201 4.0571 -2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0489 4.0165 1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 40 1 0 0 0 0
4 12 1 0 0 0 0
4 41 1 0 0 0 0
5 13 1 0 0 0 0
5 42 1 0 0 0 0
6 18 2 0 0 0 0
6 21 1 0 0 0 0
7 23 1 0 0 0 0
7 49 1 0 0 0 0
8 28 1 0 0 0 0
8 50 1 0 0 0 0
9 29 1 0 0 0 0
9 51 1 0 0 0 0
10 31 1 0 0 0 0
10 52 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 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 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 44 1 0 0 0 0
25 29 1 0 0 0 0
25 45 1 0 0 0 0
26 30 2 0 0 0 0
26 46 1 0 0 0 0
27 28 2 0 0 0 0
27 47 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 48 1 0 0 0 0
M CHG 1 6 1
M END
> <PUBCHEM_COMPOUND_CID>
72812405
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
213
282
284
277
320
158
192
318
211
167
124
222
235
248
181
310
216
307
313
193
247
73
299
115
228
159
256
255
322
249
97
61
132
237
253
323
280
101
265
217
215
20
170
214
285
270
146
223
82
129
145
122
302
121
208
139
157
63
325
288
269
195
202
62
72
209
59
93
321
239
275
311
142
163
312
34
221
271
225
203
140
246
47
315
283
226
258
287
149
45
297
264
286
87
94
128
119
224
244
144
301
162
126
90
118
263
24
16
233
305
138
317
43
319
50
309
143
39
273
267
110
120
175
41
207
5
234
274
107
147
17
67
266
12
172
303
308
260
28
10
291
205
298
229
104
27
184
117
201
15
199
183
18
152
290
14
134
212
218
173
243
42
40
206
4
295
125
114
278
51
324
98
262
77
191
245
198
21
141
135
7
13
65
109
219
240
281
153
103
179
85
56
70
190
230
304
6
79
314
44
182
168
137
156
131
32
46
75
272
151
35
3
293
238
69
105
165
150
231
25
242
185
177
29
1
116
55
169
96
176
200
186
130
80
11
306
294
296
279
52
164
250
161
113
155
81
83
254
210
127
74
23
236
220
292
66
58
9
178
91
227
187
60
78
300
8
316
112
102
251
48
37
189
252
108
160
76
33
171
133
257
38
136
166
106
26
30
99
22
241
89
36
84
68
54
261
19
194
123
180
196
268
276
92
232
111
64
57
148
259
88
86
197
95
204
53
31
100
289
71
49
188
174
154
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.56
10 -0.53
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
17 0.09
18 0.85
19 -0.18
2 -0.36
20 0.03
21 0.92
22 0.09
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.08
29 0.08
3 -0.68
30 -0.15
31 0.08
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.45
5 -0.68
50 0.45
51 0.45
52 0.45
6 -0.87
7 -0.53
8 -0.53
9 -0.53
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 donor
1 8 donor
1 9 donor
6 1 11 12 13 14 15 rings
6 20 21 23 24 27 28 rings
6 22 25 26 29 30 31 rings
6 6 17 18 19 20 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
31
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <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>
171
> <PUBCHEM_CONFORMER_ID>
0457077500000002
> <PUBCHEM_MMFF94_ENERGY>
97.526
> <PUBCHEM_FEATURE_SELFOVERLAP>
81.289
> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410578341445995866
104564 63 18343015584516073569
1100329 8 17690558581186815562
11045515 52 18264205996560949411
11582403 64 16013794561557274621
12156800 1 18053137019165426173
12160290 23 18125129728715616393
12422481 6 17985856781596155635
12522641 33 17905046959649871681
12788726 201 18409161130238113338
13631057 29 18341611568565912660
138480 1 16249129486079644153
13911987 19 17179982129362398564
13947920 24 17968921021094490829
14028597 1 17677032647224283336
140371 6 18189907589836988106
14251757 5 18410851075098603351
14363568 33 17615417286497446353
14713325 29 18409733937020120019
14790565 3 17836652920426452360
14840074 17 17702671102210475998
14866123 147 18267585693684389443
15131766 46 14834692912219917064
15276724 80 18412829087890120956
15775530 1 17844216667035060736
16087824 20 18409733946485994905
16752209 62 18198040530807367986
17138139 8 17625214734540439477
21049683 271 17611195144540485854
21236236 1 18342459218911066872
21641784 216 18190477106716758628
23227448 37 18338239241707274772
23558518 356 18261684696667045050
23559900 14 18268701891766363184
24893992 56 18408600389148049783
25147074 1 18260830355174300386
283562 15 18410571794760737763
3027735 51 18200590289925098935
350125 39 18341614793548678328
38695281 34 17690561888090093960
4058900 60 17622172265138124937
460360 51 18265062331942237182
463206 1 17905610256936175966
469060 322 16805328777461452165
5104073 3 18341323406805164386
5171179 24 17631432622475744289
6669772 16 17694224370096650078
7164475 11 18410013247744464844
> <PUBCHEM_SHAPE_MULTIPOLES>
579.27
10.74
5.27
1.28
16.49
1.54
-0.27
-2.32
-1.23
-7.37
0.31
-1.55
0.46
-0.17
> <PUBCHEM_SHAPE_SELFOVERLAP>
1271.782
> <PUBCHEM_SHAPE_VOLUME>
309
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$