69253458
  -OEChem-04192416483D

 42 44  0     1  0  0  0  0  0999 V2000
   -1.0135   -3.9130   -0.0412 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    1.0372    1.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    3.7463    0.1764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581    1.6182   -0.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092   -0.3022    1.5156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456    1.8270    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    2.3560   -0.2558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3888    0.5667   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862   -0.6317   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    1.5869    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    1.0174   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328   -0.8266   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -1.5452    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    0.5248   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758    1.1300   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -0.1912    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -1.9351   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -2.6537    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    0.2964    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -2.8487   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190    0.6202   -1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786   -0.7919    1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173    0.0094   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969   -0.6972    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027    2.5975   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844    1.6344    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    2.3126   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009    0.2944   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893    0.8073   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299    4.3216   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    4.1126   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760    2.1275   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -0.1278   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197   -1.4023    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834    1.6902   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    0.1359    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773   -2.0871   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -3.3647    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    1.1712   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668   -1.3514    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842    0.0852   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280   -1.1768    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 35  1  0  0  0  0
 16 22  2  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69253458

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.19
10 0.57
11 0.12
12 -0.15
13 -0.15
15 -0.15
16 0.31
17 -0.15
18 -0.15
19 0.16
2 -0.57
20 0.19
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.99
30 0.36
31 0.36
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
5 -0.62
7 0.33
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
1 5 acceptor
6 14 16 21 22 23 24 rings
6 5 11 14 15 16 19 rings
6 9 12 13 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0420B95200000001

> <PUBCHEM_MMFF94_ENERGY>
62.3717

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.628

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18409449189199344882
107951 10 18341338773359613095
11014199 57 17834392697912724642
12236239 1 18041280984840096132
12553582 1 18339073925319178931
12633257 1 16414926369008448082
12714826 92 18202289125341317360
12788726 201 18339635647228562497
12821665 9 18192438678742920428
13167823 11 18334014982536847140
13726171 33 17909867471058194380
13941206 138 18260548879275112179
14251740 79 18130512941860871818
14251751 93 18336830801349727820
14251757 5 18338523040008084910
14251764 30 17753624734569197531
15439362 3 17328015474078466637
16752209 62 18340753893308238131
167882 2 17617371789118339005
20511986 3 17822558444236549776
20775438 99 16616130593565451231
21634736 98 18116434932565643268
23557571 272 18202557385305447928
23559900 14 18342166817258467840
23728640 28 18411697690878839715
3027735 51 18272368646717122455
338550 245 18263927648996183150
339767 52 18335411387910337558
3411729 13 17838909131825457657
5364581 5 17984678247155641008
559249 180 18337668595151197470
574716 61 17676491700166928708
602551 16 18342734114024033016
6138700 20 18413102867139986359
6437827 68 18268431235707178694
70251023 43 17545598319915312859

> <PUBCHEM_SHAPE_MULTIPOLES>
465.82
10.91
3.32
1.27
12.85
0.85
-0.02
0.78
1.18
-4.95
-0.11
0.57
0.13
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1011.069

> <PUBCHEM_SHAPE_VOLUME>
254.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$