12022011
 OpenBabel05082101313D

 53 54  0  0  1  0  0  0  0  0999 V2000
   -0.0006   -1.4765    0.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -0.1132    0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470   -0.5551    0.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    1.2796   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615   -0.2622    0.2157 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1356    0.0536   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825    1.1210    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -0.4156    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187    0.8045    1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -1.5269   -0.1665 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1921    2.5812   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    1.3672   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533    1.6346    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115   -2.7809    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248   -1.5162   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    1.9916   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    2.1869    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867   -1.4533    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0212    0.2029    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   -2.8152   -1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -0.3082   -1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    0.5785    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890   -0.8200   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    0.2175   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1217    2.0296    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    0.3089    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728   -1.2701    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096   -0.5751    2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599    1.6687    2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049    0.6234    2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916   -1.5711   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944    2.7062   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    2.6071    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    3.4553   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112    1.4786   -2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236    2.2246   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    0.4658   -1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    2.3051    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -2.8032   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433   -3.6675   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -2.9333    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    2.8750   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3797    1.1920   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4670    1.5322    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600    3.2027    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -2.0614    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659   -1.8388   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -3.6738   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -2.8520   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -2.9836   -1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853    0.6159   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -0.3937   -2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -0.1689   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  1  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12022011

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
110
67
492
342
426
465
179
500
140
20
60
261
329
52
176
326
330
308
195
130
246
427
304
469
103
223
31
204
407
250
460
398
101
102
218
120
200
473
29
190
262
198
165
502
413
100
51
10
24
367
378
503
271
256
508
455
162
368
441
71
147
187
132
401
33
292
291
40
12
111
381
23
125
354
215
54
486
388
205
76
183
105
144
360
65
214
83
395
412
344
270
170
390
7
399
451
300
363
325
85
161
206
272
169
92
13
28
227
273
160
284
151
44
191
124
193
353
115
177
274
8
199
56
458
404
37
364
38
243
315
435
489
58
5
16
464
277
221
121
391
306
419
402
471
17
173
281
167
239
18
309
234
332
22
357
134
201
511
14
424
362
417
185
444
318
252
1
207
3
26
245
172
482
77
107
403
128
279
349
320
64
449
53
498
96
425
171
253
406
9
202
6
70
494
59
80
264
238
21
47
232
27
133
57
35
163
131
166
313
343
260
4
210
384
323

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 0.28
13 -0.1
15 0.28
16 -0.2
17 -0.2
18 0.28
19 0.72
2 -0.43
3 -0.57
38 0.1
42 0.1
43 0.1
44 0.1
45 0.1

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
3 15 20 21 hydrophobe
3 4 11 12 hydrophobe
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00B770FB00000043

>  <PUBCHEM_MMFF94_ENERGY>
71.5926

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18060136556957487529
10670039 82 18130236964522051592
10730089 43 18040996194248652125
10928967 22 9150876326621589745
11089746 13 17846768594820449408
11552529 35 16953104402818159058
11595378 159 16153993435180265117
12173636 292 18058159695064802646
12363563 72 7925630041975677787
12403259 118 18334849550168719481
12596602 18 17095244735288574713
12633257 1 15647336411058316440
12670546 177 13758073012853935025
12788726 201 18047184439059054827
12892183 10 17313392210273502187
12969540 114 17704068499795095517
13878862 14 18045481042365358757
13965767 371 18262779840355363400
14123255 52 18412545435291053839
1420 369 10665231440746048433
14251740 57 12613048153544978881
14251751 18 10591763151656526989
14341114 328 17313104193607925408
14576447 43 10447930590041042928
146900 427 13552060822319856062
14774955 27 18410571748075019805
14848178 5 8646774378337693177
14848178 96 18342176618452510177
14950920 106 16805313405599927009
14957384 54 18338236067346608980
15163728 17 18201173052757387277
15238133 3 18334289873349974328
15342168 16 18409445869437149031
15342816 4 9583249361606805490
1601671 61 18408044009181288508
17834072 32 18411984641912485421
17868525 174 17829601764888446843
17980427 23 18113623396161802197
1813 80 11746944161585991911
193927 3 7997970202022669097
20567600 234 18040434383036551037
20567600 9 18270410377589356692
20645477 70 14979411685013888918
20739085 24 17676207957589890940
21033648 29 18273495693242797529
21503847 285 18187651349090727676
21756936 100 18042690688144030248
21864079 5 18265050430476927576
23559900 14 18191872219321189507
2838139 119 18130214974479062273
3057174 1 17775287123527851855
314173 85 12468633920071061935
3286 77 10952048931391753474
341906 21 18410852170505142089
350125 39 18265333915651164190
38570 142 16952555704389197620
4028521 119 17703792543466290619
4259306 186 10375860858562959417
439807 62 11959722781749923813
5104073 3 18115033996375897291
59682541 52 16630534986009538412
76465 3 10159702378115037350
7808743 9 18338801246530384092
960060 61 13183018531569304801

>  <PUBCHEM_SHAPE_MULTIPOLES>
414.56
12.28
2.99
1.48
9.73
0.72
0.13
-11.02
0.6
0.57
-0.73
-1.3
-0.15
-0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
829.727

>  <PUBCHEM_SHAPE_VOLUME>
246.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
