157009847
  -OEChem-03242319353D

 78 81  0     1  0  0  0  0  0999 V2000
   -2.5102    2.8060    0.8123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0120   -0.8977    0.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409    0.0248   -1.0899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4300    1.2660   -0.6899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9429    0.9605   -0.7029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3389   -0.2164    0.2228 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6231    0.0244   -0.0645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3555   -1.2997   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -0.6754   -0.0610 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1703    1.7707    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2941   -1.3547    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478    1.4435    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    2.1777   -0.4195 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9872   -0.4160   -0.5814 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9162    0.1956   -2.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543    0.5420   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142   -1.5286    1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2969    1.7996   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195   -1.5130   -1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2414    0.2780   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8137   -1.8263    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367    0.0490    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6350   -0.5449    1.0514 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0181   -1.9392   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252   -0.3244   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920    0.2131    0.6609 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0855    0.0705   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -0.4410    2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2219    0.7522    0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4496   -1.3964   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607    2.0654   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649    0.6602   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302    0.1701    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   -0.6241    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -2.1679   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576   -1.4358   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    1.2531    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236    2.8462    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -2.3416    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -1.2908    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    2.1441   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    1.5155    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010    2.9143   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931    0.0236   -1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    1.0862   -2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577    0.3200   -3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -0.6741   -2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -1.0038    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754   -2.4823    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0055    2.6213   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329   -2.4344   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5646   -0.9539   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465   -1.8198   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8175    1.2124   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5499   -0.2411   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0722   -2.5043    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0850   -2.3672    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833   -0.3764    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    1.1390    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974    0.0468    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336   -2.4365    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -2.2952   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739   -2.3008   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602    3.6033    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -1.4118   -0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    0.0671   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5263    1.2902    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5230   -0.0722    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0211    0.5681   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071   -1.5337    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217   -0.1270    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4664   -0.1490    2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1383    0.7600    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9662    1.7917    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4491    0.2385    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5316   -1.9666    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154   -1.8884   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4167   -1.4630   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 64  1  0  0  0  0
  2 23  1  0  0  0  0
  2 68  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 33  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 18  1  0  0  0  0
 13 43  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 67  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
157009847

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
450
184
4
265
407
9
477
52
254
434
397
188
471
152
458
255
202
238
219
125
128
242
18
183
472
31
104
385
233
192
165
455
427
213
57
370
124
151
138
377
99
405
336
402
289
68
160
147
447
283
34
205
134
492
6
28
142
460
36
114
108
7
364
63
15
107
50
111
383
267
55
501
271
60
30
175
489
20
384
298
382
157
24
166
135
207
365
25
146
281
149
61
46
279
65
323
241
126
294
229
35
193
37
86
101
12
22
465
45
214
16
454
79
299
117
340
474
457
8
67
189
167
33
436
14
82
250
182
223
109
416
211
490
77
329
316
493
437
5
444
130
503
3
139
399
38
26
11
181
2
468
345
230
475
76
53
438
141
32
452
327

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
13 0.42
16 -0.28
18 -0.29
2 -0.68
20 0.14
23 0.28
50 0.15
64 0.4
68 0.4
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 24 hydrophobe
1 28 hydrophobe
3 27 29 30 hydrophobe
5 14 22 25 26 27 hydrophobe
5 3 4 7 10 12 rings
6 3 4 5 6 8 11 rings
6 5 6 9 13 16 18 rings
6 9 16 17 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
095BC7B700000001

> <PUBCHEM_MMFF94_ENERGY>
98.6672

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.176

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18341891909708102586
10076449 9 18060140951194581248
10165383 225 9583526408677961987
10290309 65 18129380401866628926
10299344 5 17530964683695633378
106641 1 18131634508050806130
10674148 151 13984655958828513911
11315181 36 17967816050135791989
11578080 2 13972863610294197417
12035758 1 18059856185718715329
12166972 35 17240486948383789285
12236239 1 17312824874594112029
12516196 113 18413389830446532584
12633257 1 17346605201158420837
13073987 5 18340206272119509026
13288520 33 18113900464106570469
13383668 251 17416666115701789057
13540713 4 17700709366886243317
14068700 675 17894916264983230013
14150022 121 17703799080834478881
14849402 71 18337955722733034132
14856354 85 17240490212158247370
15183329 4 9007063465772399854
15419008 47 18060132137885241520
15461852 350 16877664539604538878
15849732 13 17167580501056501022
18335252 98 18411139122208843634
18603816 31 17531246227366272659
18608769 82 18412545435323040178
19611394 137 18411986892506848168
20105231 36 18131356302615405174
20721686 146 13829311394458736539
21130935 74 18189332377952949442
21267235 1 18409733958842953668
21792934 111 18412261753593138489
21792961 116 17917430883592470626
21895431 317 15431138208404616488
22224240 67 16988562411436354687
23559900 14 18337949107559894392
249057 25 17240495680004998516
249057 3 9295282841922327914
2838139 119 12391508707058421858
3178227 256 17989205958818366656
335352 9 18412256243039029309
3383291 50 18259988205643925722
3418910 222 18410586089140678476
4073 2 18339928091113656656
4149490 64 16661506158416008241
4325135 7 18113899356300173318
484989 97 11386667225146502833
5104073 3 18198343957599338250
54039377 194 17167870798639700235
57527295 17 18193249964147787415
5758199 1 15482673476799858478
58902169 19 12823005448741850336
59521660 218 15285649833031195116
5969126 39 15502367916181157382
9663363 56 18409729570119470235
9953998 17 17918273181738753195

> <PUBCHEM_SHAPE_MULTIPOLES>
605.65
22.98
2.02
1.42
36.51
0.56
-0.26
-5.53
8.87
-2.07
0.15
0.23
-0.23
1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1253.56

> <PUBCHEM_SHAPE_VOLUME>
344.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$