5355858
  -OEChem-03121602023D

 45 45  0     1  0  0  0  0  0999 V2000
   -0.8839   -0.7136    0.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -2.5979    0.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -1.5366    0.3646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2793   -0.5839    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    0.3962   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   -2.2550    1.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579   -2.4484   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932    1.3219   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486    2.5145   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -1.3888    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124   -3.7053   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    3.0743    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7639    3.3958   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.3843    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -0.7914    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    0.1083    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761    1.4415    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246   -0.3962   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762    2.2933    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    0.4554   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004    1.8002   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070   -1.1721    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681    0.0054    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -0.1537   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    0.9604   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141   -1.5695    2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -2.6500    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -3.1113    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -2.0141   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4019    0.9572   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -4.2132   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -4.2471   -1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921    3.3769    1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    2.3772    0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752    3.9599    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556    4.3686   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0642    3.5536    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6133    2.9522   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792    0.6563    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890   -1.8528    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499    1.8638    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371   -1.4410   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814    3.3393    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781    0.0717   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572    2.4629   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5355858

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
357
57
123
178
194
126
189
33
12
338
520
281
1
317
262
220
81
131
232
324
18
101
32
183
258
370
292
223
174
9
138
361
159
24
116
484
325
243
16
79
92
69
293
133
285
201
487
255
441
508
349
503
41
90
240
253
23
59
187
158
3
371
125
468
359
34
445
103
401
439
354
110
395
4
467
22
342
65
275
143
112
20
322
91
250
269
385
144
475
17
373
289
29
397
402
74
191
198
86
155
118
387
251
458
210
102
229
63
122
175
215
331
163
45
152
38
195
234
408
478
14
28
97
245
485
297
153
389
31
7
279
463
106
108

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 0.71
11 -0.3
12 0.14
13 0.14
14 -0.14
15 -0.18
16 0.03
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
29 0.15
3 0.42
30 0.15
31 0.15
32 0.15
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 0.14
7 -0.29
8 -0.29
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
3 9 12 13 hydrophobe
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0051B95200000002

> <PUBCHEM_MMFF94_ENERGY>
53.8653

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834113426781991383
12107183 9 18191575360088012770
12390115 104 18336557048819154363
12788726 201 18263629827416506011
13073987 5 18188205511630888370
13885169 86 18336836311951907561
13944108 23 17620189832967801121
14251764 38 18337393871684261132
14251764 75 18126573310733203105
14257110 125 18337670815781398733
14347329 18 18412821361397287776
14508225 48 17767673224870769831
14790565 3 18268148647964543233
14931854 50 18200867362771782637
14950920 106 13334746712581348261
15163728 17 18058737884125906383
15198563 99 18198896110606520687
17834072 32 18408885122438115756
17844677 252 18265058110173572716
17959699 21 18411136944148676264
20101258 96 17977670032806648771
20645477 56 18271815648171218995
21033648 144 17700976810837598728
21033648 29 18341324595894186440
21279426 13 18341620283149573412
21401589 2 18260272911010412577
21426921 1 18339641273440814079
23402655 69 18411135849179766638
23559900 14 18202567259693840806
270888 7 18337389319256219445
283562 15 18189047767439551203
2838139 119 18339918229990155421
314194 84 9221502343782353341
394222 165 18046619015515188259
5104073 3 17894346653208472530
5283173 99 18342174509755306616
531348 171 18341895208048495790
59124914 9 18335983069474275696
59682541 35 18114760257131672025
6327066 14 18336824187559534933
633830 44 18040713706134685826
7288768 16 17968099677502736273
7808743 9 18410288112355271265
90127 26 18263369251818456290

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
14.55
4.3
0.96
13.59
0.06
0.14
14.66
-2.24
-6.86
-0.07
-0.59
-0.47
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
853.09

> <PUBCHEM_SHAPE_VOLUME>
244

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
