71587383
  -OEChem-10091915173D

 42 43  0     0  0  0  0  0  0999 V2000
   -1.8460    1.4183   -1.3577 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -1.5578   -1.2974 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962   -0.0495   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -0.0571    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934   -0.1000    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776    2.6504   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -2.7130   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6148   -0.0192    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144    2.5355   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224   -2.5287    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743    2.3084    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838   -3.0119   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389   -1.8744    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384    2.6559   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    2.2020    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618   -2.8409   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223    2.5495   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167   -1.7033    1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823    2.3226    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -2.1867    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   -0.0087    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397   -0.9111    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737    0.8300    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076    0.7337   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097   -1.0261   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    2.5859    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    3.6448   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -3.7314   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712   -2.6356    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5622   -0.8551    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5604    0.9149    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5883   -0.0565    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445    2.2097    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -3.5256   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804   -1.4949    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.8466   -2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943    2.0233    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -3.2173   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642    2.6459   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -1.1938    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    2.2390    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510   -2.0529    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  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  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 18  2  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71587383

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
48
45
101
84
74
29
71
64
8
18
70
43
31
20
34
3
72
102
24
69
19
81
54
100
21
32
80
77
58
62
67
13
97
46
5
87
86
53
60
94
17
12
95
92
51
50
63
66
36
55
30
56
65
23
105
89
98
33
61
78
44
85
57
82
38
27
26
7
68
16
99
14
104
73
79
76
47
6
25
11
35
9
59
39
37
83
49
91
10
96
52
42
4
88
90
22
93
103
40
2
41
15
75

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.46
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.46
20 -0.15
3 0.46
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
40 0.15
41 0.15
42 0.15
6 0.37
7 0.37
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 8 hydrophobe
5 1 2 3 6 7 hydrophobe
5 1 3 4 5 6 hydrophobe
5 2 3 4 5 7 hydrophobe
6 10 12 13 16 18 20 rings
6 9 11 14 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0444563700000001

> <PUBCHEM_MMFF94_ENERGY>
41.885

> <PUBCHEM_FEATURE_SELFOVERLAP>
34.556

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17617372883817775166
12156800 1 15551386223295602128
12422481 6 18193810774295093344
12592029 89 18192723456432729017
13140716 1 18338507672604531098
14022349 108 18410860971214754937
14178342 30 17909255120458960385
14251757 5 15965135519535279223
17357779 13 17981303617703037605
17492 54 18116175340900635862
20905425 154 18411975901516648038
21421861 104 18196957516639859561
23419403 2 18042113289957581741
35225 105 17259377842217263827
469060 322 17976274438617202338
6287921 2 18201432554185916219
81228 2 17403441988617093297

> <PUBCHEM_SHAPE_MULTIPOLES>
419.29
6.7
5.04
1.42
9.04
0.18
0
0.29
1.85
-4.74
-0.75
-0.12
-0.18
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.079

> <PUBCHEM_SHAPE_VOLUME>
249.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$