157009916
-OEChem-03242319463D
78 81 0 1 0 0 0 0 0999 V2000
6.8183 0.9733 1.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5697 -0.9040 -0.4166 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7064 -1.6492 -0.8701 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2035 0.2364 0.1107 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4122 1.2126 -0.1926 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4765 -2.0967 -0.0138 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9485 -0.7917 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2609 0.0434 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9033 0.9901 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5838 0.4209 -0.8522 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8638 -2.7971 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5339 -3.0695 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9398 1.8863 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1264 -0.2944 -2.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1969 -0.1166 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8114 -0.9938 -1.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7068 -1.7553 0.8169 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2410 -0.5729 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9864 2.3568 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6239 0.9227 2.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7296 0.1139 1.4069 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3644 -3.0392 1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6174 -0.8363 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4039 0.1402 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2836 1.0121 -0.3623 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8993 2.5205 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7743 0.8052 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4784 2.8337 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1017 3.0908 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2306 -0.6420 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4971 -2.1118 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4651 -0.3569 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8056 -2.6085 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0151 -0.5264 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1413 0.6471 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6014 1.6621 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0652 1.6175 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3669 1.1332 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5476 -2.5443 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2713 -3.6896 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5193 -2.9017 1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8253 -4.1120 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1302 2.4055 1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6646 2.6667 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8871 -1.0229 -2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0472 0.4260 -2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9624 0.5820 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4398 0.4851 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6280 -0.7818 -2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5854 -1.7365 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3948 -1.2079 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0963 -1.0456 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5443 -1.3762 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4554 1.9839 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8589 2.9191 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3314 3.0779 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0443 1.5095 2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8854 0.2447 2.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1149 -0.6402 2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5955 -3.7274 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7368 -3.5637 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3082 -2.8054 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6973 -1.0546 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1314 1.3842 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3987 0.3303 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1561 0.7053 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5823 3.0611 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9842 1.1048 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3906 1.4372 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3127 2.4297 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3210 3.9168 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7236 2.4241 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8428 4.1562 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1417 3.0246 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4664 2.6002 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0171 -1.0172 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3111 -0.7112 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7463 -1.3004 0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 64 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 33 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
11 12 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 20 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 24 2 0 0 0 0
23 63 1 0 0 0 0
24 25 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 66 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 67 1 0 0 0 0
27 30 1 0 0 0 0
27 68 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>
157009916
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
468
56
539
391
210
447
359
47
77
243
415
555
492
118
85
71
46
253
229
507
34
467
28
202
362
60
310
67
31
74
120
532
245
25
327
148
240
105
138
317
463
297
367
274
485
41
9
247
123
78
412
79
290
167
42
53
97
398
122
474
383
180
164
372
431
376
396
257
298
15
361
214
55
139
29
276
35
292
493
531
311
73
308
363
262
171
191
8
194
449
65
6
181
333
142
494
366
435
345
87
491
230
4
284
348
282
260
379
170
498
20
510
162
399
487
232
320
48
186
516
241
408
283
36
360
103
161
14
535
266
72
68
400
455
249
365
38
12
575
2
206
151
21
451
163
187
437
155
264
489
344
16
563
5
92
134
389
519
149
571
153
133
165
252
572
3
43
26
392
459
526
207
80
124
75
64
540
418
175
285
340
416
58
234
501
40
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
14 0.14
16 -0.29
17 0.14
21 0.28
23 -0.29
24 -0.29
25 0.14
3 0.14
4 0.14
50 0.15
63 0.15
64 0.4
65 0.15
7 -0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 22 hydrophobe
1 30 hydrophobe
3 26 28 29 hydrophobe
4 24 25 26 27 hydrophobe
5 2 3 6 11 12 rings
6 2 3 4 7 8 9 rings
6 4 5 7 10 14 16 rings
6 5 10 13 18 20 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
30
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4
> <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>
095BC7FC00000001
> <PUBCHEM_MMFF94_ENERGY>
84.1369
> <PUBCHEM_FEATURE_SELFOVERLAP>
51.277
> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 8862643712796522833
10319926 262 18334577966628733666
10439779 11 18410286991274173593
11135609 149 16270263448470288172
11405975 8 18187082909773164258
12107183 9 18187355528875737090
12236239 1 16660648496285925919
12422481 6 17458901522694469470
12633257 1 17822006531858137548
12778500 126 16660640739569630316
12969540 114 17275100626413375647
13402501 40 18342736325811416929
13692114 37 18409726292411447599
13726171 33 18117867566621960964
14223995 32 18265328404644361541
14289278 72 18190449473261302922
14347329 18 18261976084190950228
14466204 15 18409163298890648728
14739800 52 18339349786916078651
14767858 380 13183019639871333382
14950920 106 15575008264383174325
14955137 171 11963398439687469510
15021287 119 16443060599831309884
15183329 4 18333455330522281541
15238133 3 18261396676407854740
15799311 1 15213023747413994210
173720 79 17894629240776728363
18608769 82 18341051913322165955
20511986 3 16343407476076450910
20715895 44 18413389826030447440
21033648 29 18341903990812822191
21279426 13 18341902831419975118
21315764 268 18335695074632357557
21859007 373 18413387618633262324
22182313 1 18130522889152958934
23522609 53 17386022688735366460
23559900 14 18269574805167343934
2838139 119 18059568088282411233
3459 39 18263067869119806257
3633792 109 15841565041294137230
3680242 22 18261958423179803904
3918712 181 18334861619233491877
4093350 32 17131277857407813477
4325135 7 11600009868387540312
4340502 62 18411417293601277775
495365 180 17489587883467500222
508706 21 18409735066818013093
5104073 3 18189623735749121947
513202 73 15647597952896452158
5385378 56 18336547105986227987
59755656 215 18340491067253665110
6371009 1 18334853931420892589
7226269 152 18201718470438282400
9981440 41 18334579032197446027
> <PUBCHEM_SHAPE_MULTIPOLES>
611.52
15.8
3.29
1.61
8.4
0.25
-0.17
-8.24
2.95
3.61
0.67
-2.1
-0.07
1.22
> <PUBCHEM_SHAPE_SELFOVERLAP>
1266.367
> <PUBCHEM_SHAPE_VOLUME>
347.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$