346
  -OEChem-10221922543D

 35 36  0     1  0  0  0  0  0999 V2000
   -0.9513   -0.8245    0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459    2.0661    0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2642   -0.5436   -1.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    0.7585    0.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943    2.7988   -0.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973   -2.7121    1.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541   -0.7548   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    1.2240   -0.4493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2172   -0.2291   -0.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5115    1.5382    0.3314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0408   -1.1803   -0.4775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4384    0.4757    0.0940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4140   -2.6265   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    0.3830    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -0.9567    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    1.3434    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230   -1.3397   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    0.9605   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211   -0.3811   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    1.4473   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -0.3348    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    1.6253    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126   -1.1381   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989    0.5229   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436   -3.2765   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290   -2.9898   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    1.9093    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6853   -1.3661   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942    3.4603    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186   -3.6420    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041   -1.7228    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885    2.3893    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -2.3885   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286    1.7119   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605   -1.7173   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
346

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
632
344
427
590
121
165
647
88
430
451
41
600
51
42
199
404
219
609
15
371
345
5
603
183
284
434
319
48
376
187
9
491
130
608
352
57
624
14
301
364
312
569
447
4
117
331
520
354
495
516
248
123
65
350
237
174
93
566
25
426
542
56
601
326
540
193
594
6
501
27
286
560
287
156
414
196
538
22
343
211
113
524
522
240
602
74
77
179
321
225
7
160
82
399
283
81
166
161
62
584
406
529
44
125
266
473
313
46
112
110
23
17
305
1
87
96
640
353
616
419
316
429
593
133
436
275
617
278
49
269
613
394

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.68
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
4 -0.36
5 -0.68
6 -0.68
7 -0.53
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 donor
6 1 8 9 10 11 12 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
0000015A00000003

> <PUBCHEM_MMFF94_ENERGY>
60.0789

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.034

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412826884735798854
11315181 36 17418093187964517080
12173636 292 18265605490364657317
12500047 106 18409726223074012828
12788726 201 17700977647654874976
13296908 3 18342174530929592674
14790565 3 18052824646057565025
15163728 17 17098598091308048989
15196674 1 18341891887837828516
17834074 16 18413387661493329274
17870717 6 18201171953256354982
18186145 218 18040146323357900288
200 152 17489584558840864672
20645476 183 18114740439323775311
20645477 70 17632858629459514596
20681677 155 18411136892276753016
20871999 31 18409157797443627053
21267235 1 18411987974358701247
221490 88 18340492274366101258
23402539 116 18341605975917444684
23402655 69 18335986385463360540
23557571 272 18342182163144532620
23559900 14 18343294860854780728
2748010 2 18196355138516927873
2871803 45 18411131463691343630
3759504 43 18041558045223039329
4028521 119 18260539000844452501
4214541 1 18412262818153761748
474 4 17313673762612755036
4921388 177 17676494981189906107
5104073 3 18413669123880518608
559249 180 18267297639086773866
58051976 100 18410858746231798116
59755656 520 16515977968864754016
633830 44 17022912250590389744
77779 3 18411982472885292764
8809292 202 18411136948026951106
93112 12 18411698768794259592
9709674 26 18342741784551196494

> <PUBCHEM_SHAPE_MULTIPOLES>
349.93
9.36
2.56
0.84
7.42
0.26
-0.03
1.46
2.31
-2.5
-0.28
-0.2
0.19
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.013

> <PUBCHEM_SHAPE_VOLUME>
194.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$