5312508
-OEChem-09032121193D
48 47 0 0 0 0 0 0 0999 V2000
-5.0658 -1.0610 0.6697 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9927 -0.6915 -1.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4433 -2.6836 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6359 -1.9698 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7812 -2.6537 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8525 -1.9198 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9402 -3.3794 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8441 -2.7962 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8063 -1.3446 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0064 -1.1648 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0567 -0.6312 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0165 1.1183 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 0.4180 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6240 2.4048 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9528 2.5701 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8851 3.1431 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3331 2.3831 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3681 2.2702 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6663 2.3231 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6888 3.6650 1.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7188 -3.7217 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2071 -2.2008 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9027 -2.4749 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3424 -0.9476 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0390 -1.6281 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5388 -3.1565 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5836 -1.4202 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1909 -2.9371 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0299 -4.4432 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6401 -3.4079 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7652 -1.2977 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9024 -0.8317 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9870 -1.0077 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2264 1.0730 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0687 0.5937 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1439 0.8052 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8333 1.3825 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1923 2.9101 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8161 3.1906 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9168 4.2081 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0735 2.3786 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7839 1.7188 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3006 1.7076 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2847 2.3073 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8082 -0.5652 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7825 4.2567 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2242 3.6004 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3255 4.2088 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 45 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 2 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
11 13 2 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 2 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5312508
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
134
29
267
221
358
127
188
232
249
218
230
58
303
311
339
96
360
12
163
362
128
164
283
296
28
285
342
5
203
262
154
280
237
327
359
201
352
39
219
103
378
68
294
25
281
377
125
357
254
340
300
121
90
186
268
240
276
200
351
4
286
322
183
41
150
138
85
69
23
78
175
251
95
324
136
17
284
321
140
133
173
274
61
316
293
147
261
165
36
146
289
332
185
155
34
243
67
282
94
259
111
277
295
379
370
238
115
292
174
263
135
347
306
122
120
245
212
380
304
124
231
11
270
46
208
2
309
105
113
119
330
373
118
301
364
181
162
265
92
338
199
308
64
299
9
279
271
168
343
255
202
42
177
65
37
257
331
170
334
98
253
367
317
369
328
112
196
239
225
53
314
266
250
233
152
132
73
252
24
291
160
313
55
108
27
182
205
207
228
320
215
236
114
99
6
19
145
214
246
344
375
227
100
16
209
18
38
229
382
158
72
345
77
130
383
217
258
206
235
275
381
298
307
117
104
179
143
172
348
241
3
166
180
302
290
169
187
355
71
110
288
51
63
336
326
62
354
79
109
310
216
220
256
191
371
116
325
323
76
287
52
171
222
278
353
139
54
8
156
349
159
361
107
193
223
50
211
337
376
272
56
224
244
273
319
153
356
149
14
137
167
234
101
74
346
195
305
242
86
129
32
374
43
151
210
226
70
333
161
142
176
91
178
260
192
372
106
80
247
198
93
318
81
82
66
126
22
315
30
297
264
197
148
59
21
13
40
87
89
44
335
7
213
157
83
141
184
60
368
20
248
31
341
57
35
26
45
102
75
204
84
365
97
350
144
131
48
189
49
269
363
123
312
15
329
194
33
366
47
88
190
10
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.65
10 0.66
11 -0.29
12 0.28
13 -0.29
14 0.28
15 -0.29
16 -0.29
17 -0.29
18 0.14
19 -0.29
2 -0.57
29 0.15
30 0.15
33 0.15
36 0.15
39 0.15
40 0.15
41 0.15
44 0.15
45 0.5
5 0.14
6 0.06
7 -0.29
8 -0.29
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 10 anion
5 3 4 5 6 7 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
20
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
00510FFC00000001
> <PUBCHEM_MMFF94_ENERGY>
11.543
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429
> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18340495460551645320
11513181 2 18059576823856034935
12038231 1 17761770672199187198
12788726 201 18200326527166936429
13122387 1 17762051047695853622
13140716 1 18122624117778009882
14178342 30 18340194203515082976
14251757 5 17254297016107788412
16760501 71 18265343966186471243
17093844 170 18194395826198081520
19734167 9 17839151071136936146
19930381 70 18265329689160998615
20621476 13 18193831780716302214
20621476 7 18411425020157863491
3014063 31 18410292557524960332
338550 245 18336555910616371925
5282274 181 18050008796561448380
6433294 58 18409164428583007516
> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
8.23
5.7
1.06
3.54
1.26
-0.01
-1.73
-0.79
0.2
-0.39
0.2
0.19
-1.39
> <PUBCHEM_SHAPE_SELFOVERLAP>
755.513
> <PUBCHEM_SHAPE_VOLUME>
245
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$