22284238
  -OEChem-05092411323D

 39 39  0     1  0  0  0  0  0999 V2000
   -2.7651    1.5244   -0.1375 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -0.3286    2.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -1.1122   -0.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -0.5683    0.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    0.8581    0.6211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065    0.0017    0.6467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1559   -1.1620   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    0.1919    1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    1.6134   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690   -2.4562    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -1.3244   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.7908    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180    1.9466   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    2.1084   -1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767    3.4523   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -0.3623    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   -2.2257   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -2.9477   -1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -0.2149    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -0.9906   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -3.3055   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518   -2.4167    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -2.6732    1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089   -2.2519   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -0.5178   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281   -1.3789   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    1.7134    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    0.6275    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    2.5567   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238    1.3867   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    2.2131   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791    3.5252    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447    3.7009   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739    4.2389   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702   -1.8633   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100   -2.9078   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809   -3.7745   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -2.2611   -2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -3.3493   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  2  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22284238

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
102
100
113
111
36
51
89
83
6
7
115
29
87
98
84
88
85
23
70
18
13
26
65
50
114
21
47
121
68
54
106
24
69
15
81
32
57
43
108
4
12
117
71
38
82
97
105
28
63
55
58
22
95
118
41
76
45
3
19
34
90
74
123
112
75
62
96
94
64
49
110
35
14
73
10
33
46
8
116
107
37
16
17
103
92
53
120
101
77
66
93
39
27
2
86
20
122
40
99
80
109
5
61
91
79
59
44
30
11
25
52
60
48
119
42
31
67
78
56
9
104
72

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.33
12 0.36
13 -0.05
14 0.14
16 0.66
17 0.28
2 -0.57
29 0.15
3 -0.43
4 -0.57
5 -0.47
6 0.29
8 0.57
9 -0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 15 hydrophobe
1 2 acceptor
1 4 acceptor
3 7 10 11 hydrophobe
6 1 5 6 8 9 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
015407CE00000001

> <PUBCHEM_MMFF94_ENERGY>
40.9092

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
116883 192 18410002235379863365
12654903 92 18263642875114999221
14251745 187 18126820764956794703
14787075 74 16484414460417607970
14817 1 16262613419988804856
16945 1 18115012112879421457
18981168 100 14707496939962514317
20600515 1 17603590695069859792
21330990 113 16971702225474732809
21501502 16 18334856159992077621
22802520 49 17905049144805789746
22889148 1 17317306329491287725
23402539 116 17969488339050256896
23419403 2 16404171749350581314
23557571 272 18117844296451473740
2748010 2 18121501245859631339
3060560 45 17328304061620538319
5262128 65 18260826025045503525
568465 68 17631144503347786442
7364860 26 18336546143602492340
81228 2 18264774246535747161

> <PUBCHEM_SHAPE_MULTIPOLES>
351.69
4.43
3.57
1.66
0.68
0.23
-0.38
-1.54
0.32
-1.39
2.16
-0.24
-0.31
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
688.61

> <PUBCHEM_SHAPE_VOLUME>
212.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$