71477774
  -OEChem-04182407313D

 33 34  0     1  0  0  0  0  0999 V2000
    2.1292    0.8107   -0.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814   -1.3874    0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024   -2.4236    0.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    0.3873    0.7830 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0967   -0.3305    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -1.5335   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    1.6049    1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    0.8661   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1769   -2.2088   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -0.2857   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -0.2050   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    0.9944   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    2.0783   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    2.1443   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    1.0063   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1587   -0.1178    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713   -1.4000    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -0.3194    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018   -0.6536    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669    0.3717   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612   -1.2204   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -2.2594    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    2.3623    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    2.0790    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764    1.3317    2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6996   -2.5675    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383   -1.5170   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9894   -3.0677   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -1.2410    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    2.9779   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804    3.0976   -0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    1.9385   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425   -0.1168    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71477774

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 0.08
12 0.03
13 -0.15
14 -0.15
15 -0.18
16 -0.14
17 0.71
2 -0.23
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 0.28
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 9 hydrophobe
6 2 11 12 15 16 17 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0442AA0E00000001

> <PUBCHEM_MMFF94_ENERGY>
50.808

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

> <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 16950860136941391894
11132069 177 18334285487940340945
11458722 379 18187931629507575258
11543360 7 13118283706647564113
11552529 35 17273129326645640351
12032990 46 18408887347278543957
12507560 40 18272645766501731176
12596602 18 14691987160464833078
12892183 10 17988643063913816193
13296908 3 18408599288169800448
13675066 3 18341043098972926041
13911882 115 18339083804287233610
14252887 29 18337953510222463920
14289901 80 17560507516781870257
14866123 147 16905820584276542586
15342816 4 17531516685376523064
16945 1 18334860515589932917
17804303 29 18340488863756048708
17834074 16 18412823551967439734
1813 80 17458061581678461852
19107657 162 18410285926269470136
19141452 34 18343302574320677599
193927 3 17968105277881965107
20281475 54 18409174332703836573
20374829 77 18334857173994483186
20645477 70 17970623224034165103
20871998 22 18337392750412459765
21065199 12 18271800263371329816
21065201 7 18261384525317724304
21267235 1 18334022683376344043
21501925 9 18191297389472032841
2215653 11 18341888541815458911
22943178 12 18340754984304076744
23175994 123 17560517296812708904
23402539 116 18341884191852611389
23559900 14 18410006620425720100
31174 14 18060131089896902616
3286 77 17988924457502393208
335352 9 18335986368341624517
5104073 3 18413105061003066408
59755656 215 18263359192741396007
6049 1 18341603794554145008
7364860 26 18263928920164240508
9709674 26 18335422434249945850

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
9.5
2.44
0.96
4.91
0.44
-0.21
6.39
-0.21
-0.05
0.09
0.78
-0.25
1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.722

> <PUBCHEM_SHAPE_VOLUME>
188.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$