5353685
  -OEChem-05042405403D

 36 37  0     0  0  0  0  0  0999 V2000
    4.6527   -3.3595    0.7415 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772    2.0368   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341   -0.3668    0.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4321   -1.9756    0.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793   -0.1271   -2.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5264    0.5415    1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990    0.3102    1.9265 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155   -0.2057   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317    0.1528   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.9574   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -0.1366   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    0.8930   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267   -1.4315   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    0.0435   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726    0.0212   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731   -0.3335    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129   -1.4958    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900   -0.9843   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    1.4162   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978   -0.8579    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6890    1.5426    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3474    0.4056    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864    0.1924    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483    2.7612    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    1.9161   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -0.2649   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254   -2.3318   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -1.9716   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    2.3091   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059    2.5329    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1448   -1.2881    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    3.0963    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970    3.6399    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    2.1454    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505   -1.7023    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7516    1.4861    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  1  0  0  0  0
  3 31  1  0  0  0  0
  4 20  1  0  0  0  0
  4 35  1  0  0  0  0
  5 15  2  0  0  0  0
  6 22  1  0  0  0  0
  6 36  1  0  0  0  0
  7 23  3  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5353685

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
86
66
65
46
22
53
62
43
26
93
82
38
17
24
97
71
73
51
58
35
49
80
44
28
1
25
69
87
98
40
59
18
67
4
50
96
77
52
19
48
63
81
39
78
74
6
13
36
94
99
41
68
2
16
95
21
8
42
89
64
15
45
23
37
83
61
47
14
12
90
20
7
79
32
60
92
11
88
57
34
5
75
27
84
91
10
55
76
31
56
29
85
70
9
72
30
54
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 -0.15
11 -0.18
12 0.08
13 -0.15
14 0.08
15 0.47
16 0.08
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 -0.15
22 0.08
23 0.49
24 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
35 0.45
36 0.45
4 -0.53
5 -0.57
6 -0.53
7 -0.56
8 0.03
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 donor
1 7 acceptor
6 8 10 12 13 16 17 rings
6 9 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
36

> <PUBCHEM_CONFORMER_ID>
0051B0D500000003

> <PUBCHEM_MMFF94_ENERGY>
81.8184

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17988913496503157183
11089746 13 12679460863723583702
11405975 8 18337389335929114759
12107183 9 17833833767937279977
12236239 1 17846774109943514534
12403259 415 17894623739076577556
12596602 18 18272938245284933203
12616971 3 17989197162387734452
12788726 201 16988572277097326002
12892183 10 18409166618979347181
12969540 114 13758067446761098053
13073987 5 18410295813400256281
13167823 11 18334574620548497051
13533116 47 18335986385352668890
13583140 156 18340758269869474141
13782708 43 17168417152723795858
13785724 45 17768537088807143654
13862211 1 15285360630548552833
13955234 65 18410566280929948210
14341114 176 18335708217157884693
14849402 71 18337669828398259304
15238133 3 16917063343888843754
15348495 7 18409449184956794091
15475509 35 17023448752536078090
15475509 84 18128250078818652496
1601671 61 16272211898590241932
16989378 47 12686206265082045032
17349148 13 14707209902776295093
17844677 252 18409453544185322349
18222031 100 15140687981355572511
18785283 64 17897730005154149004
19377110 9 18271232936703756934
20028762 73 16805615806089723411
21033648 29 15051733058600302867
21150785 3 12179853805253767250
22289505 5 10592043570778404946
23402539 116 15574713573723087255
23559900 14 18040719139093917262
23569914 2 17688818260492074893
23569943 247 17025149610228609907
312425 54 18260274014642862795
3178227 256 18408880738489784234
3663271 9 18413112766622956819
4073 2 18113626715322572498
4340502 62 18410015450514483794
5104073 3 18411140203875652569
8863177 126 18114182978355194562

> <PUBCHEM_SHAPE_MULTIPOLES>
471.52
15.34
2.5
1.48
7.2
0.84
-0.32
1.28
6.01
-4.55
0.96
0.69
-0.16
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
995.833

> <PUBCHEM_SHAPE_VOLUME>
268.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$