6022
  -OEChem-06042102323D

 42 44  0     1  0  0  0  0  0999 V2000
   -3.0310    1.0308    0.9657 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8752   -1.1051   -0.8725 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    1.6709    1.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    2.3717   -1.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    4.2750   -0.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    1.6947    1.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -0.1382   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812    2.1443    0.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6735    0.5673    2.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610   -1.8981   -1.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324   -0.0856   -1.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -1.9735    0.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   -0.0300    0.2230 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -1.9507    0.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -0.8891    0.3117 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453   -3.3282    0.2346 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456   -4.6341    0.0918 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    2.0484   -1.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3259    3.2696   -0.6722 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4014    1.4092    0.2825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4758    2.7376    0.4772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8591    2.1703    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085   -1.0242    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723   -0.6381    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -2.2058    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -3.3893    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -2.1000    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324    1.3895   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585    3.7052   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    1.8535    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102    3.4906    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    1.3439   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    2.9508   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    2.9981   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    5.0227    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7952   -0.0752    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020   -2.1011    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -4.6822    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -5.4800    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591    2.9031    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647   -2.6208   -2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050   -0.4288   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  1  0  0  0  0
  8 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  2  0  0  0  0
 14 25  1  0  0  0  0
 15 23  2  0  0  0  0
 15 27  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  2  0  0  0  0
 17 26  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  2  0  0  0  0
 27 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6022

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.51
10 -0.77
11 -0.77
12 -0.7
13 0.05
14 -0.57
15 -0.57
16 -0.62
17 -0.9
18 0.28
19 0.28
2 1.51
20 0.54
21 0.28
22 0.28
23 0.11
24 0.04
25 0.23
26 0.41
27 0.47
3 -0.56
34 0.4
35 0.4
36 0.15
37 0.15
38 0.4
39 0.4
4 -0.68
40 0.5
41 0.5
42 0.5
5 -0.68
6 -0.55
7 -0.54
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 17 cation
1 17 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 8 acceptor
1 9 acceptor
3 13 14 24 cation
3 13 15 23 cation
3 15 16 27 cation
4 2 10 11 12 anion
5 13 14 23 24 25 rings
5 3 18 19 20 21 rings
6 15 16 23 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000178600000012

> <PUBCHEM_MMFF94_ENERGY>
5.8677

> <PUBCHEM_FEATURE_SELFOVERLAP>
97.09

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 17188970657971680332
12553582 1 18265619783841387642
12596599 1 17845383167108956895
13004483 165 17687179790364837361
13140716 1 18338806705644762474
138480 1 18337953394068585416
14117953 113 17406266630284732989
14790565 3 18265072317979012372
19591789 44 17977129042814796312
20645477 70 18187646933627237081
21634736 98 18342454871839635079
23559900 14 18337657673075789531
238 59 18263083382393889145
392239 28 17988067899648126288
46194498 28 17749390317579477837
463206 1 18338517417911614833

> <PUBCHEM_SHAPE_MULTIPOLES>
479.75
7.74
5.38
1.29
7.93
0.8
-0.18
2.03
-1.28
-4.43
-0.45
1.27
-0.36
-1.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
995.652

> <PUBCHEM_SHAPE_VOLUME>
276

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
