6433191
 OpenBabel05082101313D

 83 85  0  0  1  0  0  0  0  0999 V2000
   -2.4492    2.8947   -1.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -0.0892    0.5641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1774   -1.0988   -0.4249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8453    1.1456   -0.2160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7689   -2.4031    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964    1.4834   -1.5943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5512    0.3528    1.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263   -0.3758   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667    1.0967   -1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200   -2.1277    1.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6342   -0.6822    1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -0.7459    1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    2.3924    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9687   -3.0058   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082   -3.5346    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435    0.8287   -2.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    3.3249    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035    2.6254    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    2.5739    0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783    0.0355   -0.3218 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6770   -0.9185    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    1.8780    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    0.7138   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -2.2313    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -0.7105   -1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -2.9279   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136   -1.9908   -1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    3.2661    2.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1870   -1.2495    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492   -0.2494    2.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165   -0.2710   -2.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -1.4499   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    0.7868   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    0.6272    2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734    1.2605    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281   -0.4247   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.9118   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046    1.7128   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4311    1.3634   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591   -2.7829    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -2.3880    2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5329   -0.4678    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9371   -0.5548    3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   -1.4783    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -0.0022    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208   -1.2378    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    2.1103    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337    2.9353    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646   -2.3811   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224   -3.1567   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510   -3.9845   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -4.4425    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -3.2693    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078   -3.7967   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -0.2575   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.2262   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    1.0702   -3.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204    3.7644   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    4.2075    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699    3.0640   -2.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    2.1627   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    0.8353   -0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    1.6211    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143    2.6187    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.0048    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141    1.0962   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020   -2.0221    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068   -2.9305    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013   -3.3340   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -3.7868   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596   -2.5111   -2.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -1.7530   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    4.0888    2.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    2.5598    3.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409    3.6723    2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584   -1.7119   -0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4893   -1.9408    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7921   -0.3415    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719    0.7087    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   -0.1887    2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855   -0.8810    3.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923    0.6469   -2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363   -0.8186   -3.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 60  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  6  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  6  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  1  1  6  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 17  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 18  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 19  2  0  0  0  0
 18 61  1  0  0  0  0
 19 22  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 62  1  6  0  0  0
 21 24  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 26  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 27  1  0  0  0  0
 25 31  2  0  0  0  0
 26 27  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6433191

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
12
260
291
169
229
116
137
136
55
227
214
172
329
223
110
141
133
91
87
154
395
303
175
253
279
246
56
355
285
29
273
208
2
404
348
199
66
173
45
52
60
225
403
185
259
156
11
379
200
96
384
10
67
90
346
19
240
153
235
139
282
62
374
69
85
211
402
117
86
358
290
161
320
382
16
81
118
120
318
257
245
101
178
182
241
47
33
155
216
289
406
194
408
233
163
168
157
284
248
332
312
353
244
360
217
242
78
349
93
336
278
238
330
213
347
294
195
180
344
88
127
164
237
97
198
114
396
94
167
1
121
274
190
210
143
27
275
35
369
224
71
122
39
250
261
204
373
364
193
407
186
179
102
300
339
148
311
264
142
203
65
80
147
376
135
322
31
296
365
188
316
37
3
49
309
255
145
48
335
123
166
160
183
100
232
43
326
207
197
109
41
341
357
15
389
32
392
58
219
293
218
14
380
105
21
393
75
174
170
59
247
89
206
371
298
112
126
149
230
176
272
220
82
256
399
152
165
308
42
327
386
287
302
276
212
202
342
350
383
5
107
108
351
209
24
51
325
251
73
405
18
354
104
361
129
115
84
385
231
177
158
70
76
301
265
262
138
189
258
356
338
340
331
239
128
390
124
368
270
13
34
387
74
337
236
38
317
184
271
288
95
4
378
79
8
254
125
171
72
40
281
132
140
196
83
388
359
345
181
103
151
30
6
162
201
234
119
328
362
286
61
7
283
111
44
192
394
222
64
263
299
297
92
131
306
68
28
323
249
313
63
398
130
22
319
401
277
205
377
106
266
134
77
334
370
26
191
280
304
292
221
397
20
144
215
372
113
57
268
25
36
366
146
305
17
150
352
314
391
363
333
54
228
307
367
46
267
310
295
243
343
400
187
98
315
269
324
23
252
159
375
321
99
9
381
226
50
53

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
17 0.14
18 -0.29
19 -0.28
20 0.14
22 0.14
25 -0.28
27 0.14
28 0.14
31 -0.3
6 0.28
60 0.4
61 0.15
82 0.15
83 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 28 hydrophobe
3 21 29 30 hydrophobe
3 5 14 15 hydrophobe
6 2 3 4 6 8 9 rings
6 2 3 5 7 10 11 rings
6 20 21 24 25 26 27 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006229A700000123

>  <PUBCHEM_MMFF94_ENERGY>
131.8291

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

>  <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18335426789357626138
12422481 6 17203065005797587397
12553582 1 18272660013050494812
12623949 98 17758972797791499963
12633257 1 18342748428717715291
13533116 47 17843690104387033147
1361 87 18127701435200483710
14251751 18 18187079559893988730
14910302 57 18115569548137227589
17809404 112 18268127804667103738
1813 80 17532938418652472049
19315092 285 16053465267515282389
20764821 26 18339920523676998702
20775530 9 18336273451843756405
21315759 227 18410283705982413812
21458453 9 17913735450786907074
21796203 349 17917158303240134728
23559900 14 18262502797263136868
23572383 38 18268973329150931410
3737641 26 18271258221508914392
404807 14 18270963441203692351
44062 13 18041271093551278477
463206 1 18263089979479954458
469060 322 17774424079692887167
508706 21 18271524174457369590
5309563 4 18270962461227734588
613672 6 18201712908650766764
86090 222 17973447890522472203

>  <PUBCHEM_SHAPE_MULTIPOLES>
632.1
12.89
4.24
2.46
8.23
0.6
-0.75
-9.72
0.06
-1.31
0.7
0.3
0.54
2.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1285.215

>  <PUBCHEM_SHAPE_VOLUME>
365

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
