131751299
-OEChem-09042104533D
44 43 0 1 0 0 0 0 0999 V2000
-3.0601 1.7752 -1.3932 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7539 -0.3665 -2.1751 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5906 1.6405 1.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4115 -2.2990 1.7883 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5864 -3.9704 0.6216 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3705 3.3465 -0.1562 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3411 -0.5133 1.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5769 -0.6336 -0.9208 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 -0.7458 -0.1214 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4255 0.3124 0.3534 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2169 0.5269 -1.2325 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4248 1.3606 0.8787 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0175 -1.8951 -0.5228 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4008 -1.5095 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3381 1.1166 -0.3510 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2836 -0.7753 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5945 -0.0650 -0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3676 0.7154 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6247 -0.3875 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0968 -2.8489 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3931 2.1778 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4676 -0.2015 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6102 0.6963 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3383 2.5431 1.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 -2.4170 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9223 -2.4166 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2762 -0.8746 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4558 -1.4075 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7785 0.1296 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6745 -0.4192 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8695 0.2039 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8591 1.6135 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4518 0.2625 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1421 -1.2942 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6420 2.4433 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3434 -2.9097 2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9116 1.9871 2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1959 3.3562 2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0298 2.9372 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0524 -1.1117 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7564 0.0578 -2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1555 0.8719 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1166 1.5609 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3543 1.6693 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 35 1 0 0 0 0
2 17 2 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 20 1 0 0 0 0
4 36 1 0 0 0 0
5 20 2 0 0 0 0
6 21 2 0 0 0 0
7 22 1 0 0 0 0
7 40 1 0 0 0 0
8 22 2 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 30 1 0 0 0 0
10 19 1 0 0 0 0
10 23 2 0 0 0 0
11 23 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 23 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
18 22 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
131751299
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
304
302
234
12
313
228
34
274
241
106
211
60
47
361
348
157
259
196
165
191
76
269
147
354
260
78
82
301
128
287
193
186
139
189
332
85
357
230
362
268
120
83
245
167
359
28
184
237
17
283
135
115
344
116
166
248
289
215
113
108
109
72
292
338
281
250
207
227
280
170
210
217
176
183
365
122
235
206
201
188
118
216
68
61
149
321
311
255
271
199
261
223
360
231
37
299
355
152
306
350
251
111
276
174
308
320
146
213
327
112
171
226
303
219
145
218
246
262
339
194
330
121
141
123
203
209
195
239
284
363
266
46
40
92
198
252
119
297
192
100
136
335
134
345
340
131
126
346
88
54
173
326
21
52
185
143
150
309
247
50
258
336
267
89
77
172
107
168
86
19
323
244
208
353
39
160
105
155
59
232
154
240
124
18
347
277
67
352
22
81
179
187
298
140
296
322
38
177
294
9
286
99
16
364
125
56
243
305
358
158
142
98
84
144
7
151
117
328
291
180
221
264
133
175
57
30
71
110
159
24
342
236
270
202
204
129
182
314
55
279
13
91
214
324
295
282
102
90
162
2
212
62
95
32
307
222
319
181
285
290
225
148
58
224
178
190
265
63
15
64
220
343
65
29
337
315
33
317
200
73
312
242
341
161
42
333
153
10
257
300
114
238
53
205
127
254
273
256
169
96
197
104
26
130
97
288
5
316
35
164
6
351
275
70
87
103
48
93
31
349
45
4
356
44
36
51
310
69
101
137
249
334
66
132
23
20
272
41
8
331
229
14
325
49
293
263
74
163
75
329
3
43
80
25
138
94
79
156
233
27
253
11
278
318
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.68
10 -0.7
11 -0.85
12 -0.85
13 0.36
15 0.4
17 0.57
18 0.06
19 0.25
2 -0.57
20 0.66
21 0.66
22 0.66
23 0.55
24 0.28
3 -0.43
30 0.37
35 0.4
36 0.5
4 -0.65
40 0.5
41 0.4
42 0.4
43 0.4
44 0.4
5 -0.57
6 -0.57
7 -0.65
8 -0.57
9 -0.73
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12
> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 11 donor
1 12 donor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
3 4 5 20 anion
3 7 8 22 anion
4 10 11 12 23 cation
> <PUBCHEM_HEAVY_ATOM_COUNT>
24
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
4
> <PUBCHEM_CONFORMER_ID>
07DA5D8300000001
> <PUBCHEM_MMFF94_ENERGY>
44.83
> <PUBCHEM_FEATURE_SELFOVERLAP>
71.247
> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18263940869258890524
11578080 2 17825097117990760845
12035758 1 18266190593854012675
12596602 18 17313100856872147064
13402501 40 18131067177932610032
13994607 96 18410864291066219518
14787075 74 18412546526455437631
173720 79 18187916284258969690
23198884 109 16056886831667894070
23559900 14 17759795949590469403
34934 24 18270116800032901541
392239 28 18337403724417872379
469060 322 18261973867919604249
474229 33 18334579048585893739
5486654 2 18409173224591666263
59755656 520 18333730230527022302
9981440 41 18261112937466902034
> <PUBCHEM_SHAPE_MULTIPOLES>
427.03
10.94
3.37
1.48
15
0.93
0.03
-4.1
0.49
-0.28
-1.3
-0.48
0.01
0.53
> <PUBCHEM_SHAPE_SELFOVERLAP>
849.361
> <PUBCHEM_SHAPE_VOLUME>
248.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$