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54758622
  -OEChem-10221922283D

20 19  0     1  0  0  0  0  0999 V2000
    3.2284   -0.0543   -0.0903 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -0.2260    0.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    1.8646   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150   -0.5721    1.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153    0.2288    0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594   -0.6981    1.0156 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4276    1.4533   -0.2175 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2706   -0.8084   -1.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    0.5202   -0.4502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7245    0.0153    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176    0.2715   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -0.2729   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -1.7218   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    0.5004   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397    1.3500   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -0.2321   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   -2.2938    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190   -2.1320   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772   -1.8026   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426    1.8777    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  CHG  2   6  -1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
54758622

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
331
321
24
328
19
348
48
326
275
219
38
260
345
180
378
7
377
88
329
113
381
17
360
241
286
308
36
380
312
159
115
6
291
248
144
287
128
261
382
346
197
316
195
340
258
379
364
82
330
21
341
176
190
204
276
84
342
337
31
318
83
235
305
69
178
209
237
43
29
231
306
175
34
365
170
183
353
99
319
371
255
277
4
70
96
200
131
257
244
22
174
297
222
117
356
278
208
344
230
240
47
243
188
165
317
332
213
92
2
239
249
232
3
369
376
290
51
313
339
85
141
220
372
60
53
138
301
373
40
153
76
33
28
355
181
242
269
288
125
366
289
161
262
320
140
375
142
350
124
42
192
363
18
245
166
50
370
109
55
336
30
129
104
303
368
62
282
134
179
302
264
234
89
202
94
254
352
322
52
309
347
93
266
164
65
357
250
325
281
8
198
44
27
199
196
285
133
130
167
351
335
227
172
106
132
354
334
15
314
116
252
358
77
11
151
110
182
101
23
384
323
310
156
66
168
270
333
229
120
298
187
103
58
162
311
207
79
39
233
304
327
57
367
361
137
160
72
157
75
64
184
143
283
253
203
35
223
112
152
201
307
292
284
147
155
61
274
295
343
46
294
59
118
37
211
171
91
9
169
150
127
299
265
119
123
185
338
102
296
217
78
193
73
25
374
49
293
80
32
158
139
86
359
163
280
259
214
272
100
145
271
26
238
108
97
177
189
111
90
246
247
349
215
273
236
98
12
45
87
224
10
263
191
279
216
225
114
226
218
16
149
268
205
122
105
251
81
324
5
221
13
135
20
228
256
383
148
206
300
362
154
194
63
41
212
68
267
67
173
126
186
56
14
121
210
146
107
136
315
74
54
71
95

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 1.37
10 0.45
11 0.34
12 0.45
13 0.06
2 -0.55
20 0.4
3 -0.68
4 -0.57
5 -0.57
6 -1.03
7 -1.03
8 -1.03
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 anion
4 1 6 7 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12

> <PUBCHEM_CONFORMER_ID>
03438CDE00000001

> <PUBCHEM_MMFF94_ENERGY>
15.3302

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.725

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18334012783271030828
12932764 1 18333730195523029792
14144814 61 17385724681822786808
14325111 11 18335419062700384428
17834074 16 18059859462810794287
18186145 218 18259701198669423372
190213 19 17418375796089985038
19107657 47 15068616067949387808
20279233 1 16702297957896092486
20281407 28 16845574244411956943
20645477 70 15697721402662786316
21061003 4 16558750152475241683
22485316 2 16343980312606685487
23402539 116 18261381256678819927
23402655 69 18187361008652645868
23557571 272 17917723361336994580
3248919 1 17918279736011399026
57812782 119 18202279199682322244

> <PUBCHEM_SHAPE_MULTIPOLES>
230.3
8.07
1.33
0.98
2.57
0.14
0.06
-1.01
-0.3
-0.63
-0.22
0.48
-0.24
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.628

> <PUBCHEM_SHAPE_VOLUME>
143.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0x85d4e984>