1121645
  -OEChem-04252417163D

 36 38  0     0  0  0  0  0  0999 V2000
    3.7876    0.1890    0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974   -0.2381   -0.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041    2.2325    0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -0.3200    0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -1.3098    1.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    0.0772   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    1.5457   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -0.5557   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -0.7343   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700    2.3093   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996   -2.7337   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310   -1.9457    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629   -2.1292   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    2.2282   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    2.6113    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    1.5751    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -4.2202   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603   -0.6014    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -0.0320    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    0.7520   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0455    0.9866   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3568    0.3133    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    3.2779   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    1.8533   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026   -2.4002    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -2.7559   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941    3.3143   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    3.1169    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    3.2758    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    1.7091    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -4.5891    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301   -4.6818   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -4.5527   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    1.1239   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7254    1.5730   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2642    0.1921    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1121645

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
58
23
46
40
65
61
22
41
59
11
57
36
62
39
55
32
49
52
33
8
27
44
67
9
26
60
56
42
35
3
51
66
45
38
63
48
47
25
21
2
37
64
13
54
17
31
24
19
4
50
20
43
29
15
30
18
12
53
28
10
7
14
6
34
16
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.23
10 0.14
11 -0.14
12 -0.15
13 -0.15
14 -0.14
16 0.71
17 0.14
18 0.81
19 0.05
2 -0.23
20 -0.15
21 -0.15
22 -0.01
25 0.15
26 0.15
27 0.15
3 -0.57
34 0.15
35 0.15
36 0.15
4 -0.28
5 -0.57
6 0.03
7 -0.17
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 15 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 4 19 20 21 22 rings
6 1 6 7 8 14 16 rings
6 6 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00111D6D00000001

> <PUBCHEM_MMFF94_ENERGY>
64.5687

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834957464658645142
10493431 412 18267862976994350560
10967382 1 18411138026306173070
1100329 8 18124875918050981912
11471102 20 18410853248235854788
11578080 2 13624972762530786748
12011746 2 18410299090623820436
12236239 1 17561083605636179949
12730499 353 18409176514979843547
13140716 1 18338509837547908778
138480 1 18194964028832851414
14251757 17 18043240250531844581
14790565 3 18265340692962689460
15081414 286 18341060669684647116
15196674 1 18410291449323151685
15375358 24 18333448759348808897
15927050 60 18339359794812993702
1601671 61 18261956344621822108
16945 1 18339931411392642046
18785283 64 17970644097691742565
19591789 44 18194683906543907790
19784866 170 18334576884254627548
19784866 34 18341608269408641084
19784866 9 18412543231988863224
20157964 124 18410851041450800839
20645477 70 18408880703233331359
20739085 24 18334017177075562756
21033648 29 17386003911333578949
21285901 2 17822568318308133741
21421861 104 18190176793543553946
221490 88 18193275182935128684
23419403 2 17897990353212506990
23559900 14 18265329508535053987
2748010 2 18265629838771427022
293599 30 18338237197466508604
3091708 16 9331457878509866354
335352 9 18411417341605424172
33824 294 18410011031119346854
3421961 26 18265895761323600546
34934 24 18341326772898915852
350125 39 18410572856503804920
474 4 18412544335969310627
484985 159 14790191982745692050
495365 180 18341322349093300050
5104073 3 18261398802464178561
59755656 215 18411141303867373654
7364860 26 18411419471097105166
8272917 22 18341052938758949015
9709674 26 18333739009461170227

> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
8.83
3.67
0.86
9.32
2.17
0.05
-3.01
0.31
-4.47
0.07
0.59
-0.04
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
930.936

> <PUBCHEM_SHAPE_VOLUME>
229.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$