66555040
  -OEChem-05132408153D

 47 50  0     0  0  0  0  0  0999 V2000
   -5.8779   -0.8905   -0.5582 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    2.6336   -0.8165 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458    4.9840    0.3105 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375    1.0693   -2.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253   -0.5525    0.8997 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053    0.5824    1.5435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251   -3.0252    0.0630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852   -1.1244   -0.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7028    0.7807   -0.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251   -3.3372   -0.2488 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516   -1.3409    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132   -0.8288    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -0.6564    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7093   -0.5341   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629   -2.5719   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626   -1.2133    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    0.5157    1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -2.4473    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -3.1135   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    0.8988   -1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -2.4689   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -0.6249   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003    1.8475   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6541   -1.4064   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397   -2.7697   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    1.7075   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209    3.0469    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860    2.7670   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    4.1063    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    3.9664    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257   -0.2319    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008   -1.8817    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899   -1.2201   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7781   -0.7424   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -3.0928   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877   -0.6922    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    1.3241    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -4.0714   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    1.6129   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    1.1202   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117   -4.0290   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435    1.9900   -2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692    1.0523   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639   -3.4640   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    0.8078   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    3.1698    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    5.0403    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4 20  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 41  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 43  1  0  0  0  0
 10 21  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66555040

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 -0.62
11 -0.15
12 0.26
15 -0.15
16 -0.15
17 0.14
18 0.1
19 -0.15
2 -0.19
20 0.28
21 0.72
22 0.41
23 0.1
24 0.19
25 0.16
26 -0.15
27 -0.15
28 0.19
29 -0.15
3 -0.19
30 0.19
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.68
41 0.4
42 0.4
43 0.4
44 0.15
45 0.15
46 0.15
47 0.15
5 0.31
6 -0.71
7 -0.6
8 -0.62
9 -0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 donor
1 9 donor
4 7 8 10 21 cation
5 5 6 11 13 17 rings
6 11 13 15 16 18 19 rings
6 23 26 27 28 29 30 rings
6 8 10 21 22 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
9

> <PUBCHEM_CONFORMER_ID>
03F78CA000000001

> <PUBCHEM_MMFF94_ENERGY>
83.1338

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.838

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18049424969611258411
10498660 4 18264474110353545875
10670039 82 18408327666491561022
10871710 139 18410576141826452915
11211813 163 18193857968171292542
11513181 2 18199473168625598102
12596602 18 16878224250594028163
12788726 201 18336272314136495294
138480 1 15458458533016131737
14363568 33 17831315160544634875
14790565 3 17620477909219250145
14840074 17 17676784071365367404
14955137 171 18265338498439720419
15001296 14 18116714204240254324
151778 21 17259623638758787105
15484559 13 14741799869310741782
19611394 137 18043258044682306923
21033650 10 18191893179157213582
21641784 216 18410583894042059780
21796203 349 17974889247762154537
221357 26 18202275896726455770
23536364 44 17774450369667285258
23559900 14 18195515112018246891
238 59 16460199486458574573
27425 322 17387986269904278961
469060 322 16878226347128398983
6287921 2 17903646185539299524
6371009 1 17401178103313848809
6700243 42 17914364443967512422
7808743 9 18266740182105919346

> <PUBCHEM_SHAPE_MULTIPOLES>
559.81
11.4
5.69
1.22
9.02
4.54
-0.26
-2.27
-3.82
-5.93
0
2.09
0.46
-1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1226.674

> <PUBCHEM_SHAPE_VOLUME>
302.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$