15942880
  -OEChem-10012103463D

 35 34  0     1  0  0  0  0  0999 V2000
   -5.7572    0.0242    0.0662 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100   -1.4200    0.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    1.0900    1.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549    1.1621   -1.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -1.2096   -1.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749   -0.6074   -0.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    1.5799   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6829    0.8502    1.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706    1.1867   -1.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8806   -0.9668   -0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8617    0.5112    0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175   -1.5772    0.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -0.4995   -0.1158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5919    0.3039   -0.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0064    0.3440   -0.0072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8770   -0.5429   -0.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2867   -0.4949    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584    0.2746    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    0.3591    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -0.3676    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   -1.0919   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    0.9958   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    1.0053    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608   -1.3133    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368   -1.1529   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003   -1.1053    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    0.8068    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301    0.9974   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -0.8983    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.8389    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201    0.5733   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -1.7478   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5008    1.2618    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6021    1.6813   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7378    0.0720    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 11 20  1  0  0  0  0
 11 35  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15942880

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
304
22
246
132
352
424
287
49
407
423
94
12
253
137
478
387
479
473
375
15
495
213
6
390
2
446
67
419
394
160
312
278
11
497
474
457
343
105
337
421
334
50
38
264
283
37
358
491
432
16
368
139
39
389
135
505
469
391
496
300
225
91
362
13
106
452
307
172
158
147
465
342
302
477
239
168
356
25
449
369
504
271
3
65
442
154
313
5
243
494
309
371
329
187
29
279
46
214
74
403
416
93
150
258
19
257
84
33
180
272
26
28
156
199
146
400
359
200
21
499
221
171
254
262
232
231
140
53
241
20
384
506
490
36
103
7
412
110
131
308
183
306
433
364
56
275
341
291
57
45
78
86
9
338
104
234
52
134
88
437
47
405
163
393
222
177
108
263
185
95
311
420
167
236
282
175
471
71
458
27
201
251
4
411
208
188
118
42
350
274
318
252
255
123
366
152
462
117
266
485

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.51
10 -0.7
11 -0.65
12 -0.57
13 0.28
14 0.28
15 0.28
16 0.28
17 0.06
18 0.28
19 0.51
2 -0.68
20 0.72
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.4
33 0.5
34 0.5
35 0.5
4 -0.68
5 -0.68
6 -0.55
7 -0.57
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 11 12 20 anion
4 1 8 9 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00F344E000000001

> <PUBCHEM_MMFF94_ENERGY>
7.6203

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.324

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 17203603791879684865
11315181 36 18272371988760295889
12091667 2 17749108890194799625
12166972 35 18335704952877803236
12236239 1 18413108363759004619
13167372 99 18272092660481711000
13533116 47 18341892953570226706
1420 363 16950567674720705210
14251752 14 18341889667307997045
14251764 18 18273215313218743030
14251764 46 18410572894240320459
15048467 5 17418095416335203337
17834076 25 18410855468718102891
200 152 18272367577459604506
20281389 69 18412543219299250537
21150785 3 17846771923936971445
21267235 1 18411423886813823006
22224240 67 16950280736529925938
23035841 295 18202563982132296235
23402539 116 17203323412267425133
23536379 177 18413671305117288195
23557571 272 16200164166361825920
23559900 14 17417801894260064250
3545911 37 18334012795791877398
42788 4 18408885144176527429
4463277 17 18333448738005873724
59755656 215 17385723565179003354
59755656 520 18040430018838647083
8209 1 18410573993751941750

> <PUBCHEM_SHAPE_MULTIPOLES>
350.88
17.99
1.26
0.94
3.18
0.03
0
-0.23
0.69
-0.43
-0.02
0.81
-0.1
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.035

> <PUBCHEM_SHAPE_VOLUME>
213.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$