107057
 OpenBabel05082101313D

 41 40  0  0  1  0  0  0  0  0999 V2000
   -2.1106   -0.4877    0.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195   -0.6318   -0.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576    1.0971   -0.0572 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6609    1.6220    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    1.4869    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    1.2590   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    1.6315   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    0.9314    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -0.2238   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -1.0919    0.3780 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7615   -1.0139    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122   -0.6797    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434   -2.4963   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -0.4271    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098   -0.9757   -1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989    0.0025   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109    1.2534    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    2.7164    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    1.1066    1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584    2.5791    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    1.7599   -0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    1.6622   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    2.7241   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    1.3647   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    1.2210   -2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183    1.2573    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    1.3544   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -0.7016   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547   -2.1796    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036    0.3360    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969   -1.3269    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313   -0.7667    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -2.8758   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -3.0255    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -2.7388   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741   -0.5531    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079    0.6345    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018   -0.9511    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310   -0.5004   -2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783   -0.6411   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252   -2.0601   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  6  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107057

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
7
376
70
143
51
375
519
505
630
19
437
642
449
127
372
694
251
59
41
33
445
273
637
397
470
590
598
58
447
95
685
68
1
494
283
493
161
430
3
195
358
346
490
240
69
518
270
5
667
117
415
191
129
336
367
218
172
407
624
323
149
588
638
420
154
277
425
90
35
672
405
461
563
113
236
65
654
639
18
417
123
204
14
440
159
368
422
403
351
509
661
459
544
170
72
606
320
180
239
27
513
2
360
297
237
40
232
132
213
528
450
21
510
110
26
64
463
610
156
578
355
8
495
55
112
319
305
353
589
39
677
4
167
458
306
436
707
241
294
520
67
163
79
279
119
689
146
199
56
726
564
229
338
326
52
666
263
220
659
20
171
550
43
628
570
57
250
94
32
209
121
216
662
549
169
6
175
206
710
12
13
265
488
108
25
48
80
9
203
134
379

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 0.56
11 -0.28
13 0.14
14 0.14
15 0.28
2 -0.56
28 0.15
6 0.14
8 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
3 11 13 14 hydrophobe
5 3 4 5 6 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0001A23100000046

>  <PUBCHEM_MMFF94_ENERGY>
28.4796

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.512

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272373057727279923
11132069 177 16702028586305975109
11137873 295 18040437689633692137
11769659 78 18413111653867853976
122479 349 11023815163733634600
12346177 29 18338794485962067093
12410352 35 18131627906754813199
12553582 1 18271816743176415220
12633257 1 16702306736709213811
1420 369 18411423890671252386
14251710 61 18334586732287433946
14251764 30 15936992815653429177
14848160 33 18260266347999716378
15239191 94 18413113865680715048
15375462 189 18130796705944452800
17834072 14 18260819389431729468
18186145 218 16153425069025345021
19107657 9 12107775316099451341
193927 3 18261406536930359394
19862831 5 15068336796306977492
20112054 13 13542468643918301393
20621476 51 17703498952535122663
20645477 70 18113344141102875832
20671657 53 17821730554445145700
212916 134 15912506610124826435
21501925 9 18412824690286786648
22959321 60 13470690347229335705
235170 7 16805327716415048166
23526113 38 16806175491377752200
23557571 272 16154270649153980453
251288 83 17560794464121694992
351380 3 18271818920804215398
5281201 14 16660648495979782797
7064713 232 16916791751421203063
76465 3 18202558501526887453
85463 6 17775273963330714111
90316 7 17418102009474415705
9882013 296 15841262740057853244

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
9.53
2.11
1.53
0.51
0.27
0.38
6.24
-1.53
1.42
0.18
-1.27
0.08
-0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
548.041

>  <PUBCHEM_SHAPE_VOLUME>
188.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
