69161554
  -OEChem-04262400103D

 43 43  0     0  0  0  0  0  0999 V2000
   -1.3530   -0.5116   -2.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877   -1.2145    0.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    1.1211    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -1.3499   -1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -2.5830   -0.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420    1.1738   -2.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162   -0.3901    0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -0.1714   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    0.5719   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -0.2234   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -1.4707   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122    0.7791   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654    0.4030   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717   -0.2955   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    1.6880    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    0.2908    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -2.3618    1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151    2.0128    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    2.2740    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998    1.5757    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010   -1.9077    3.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126    2.2887    1.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848   -1.6994   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393    1.4914   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583    0.8387    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    0.2737   -2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579   -1.2915   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.2705    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476   -2.8992    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402   -3.0235    1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740    2.9507   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1884    1.5521   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636    3.2745    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4056    2.0378    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811   -1.3523    3.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597   -1.2295    3.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560   -2.7617    3.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    1.3570    2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417    2.7327    2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628    2.9684    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587   -2.3785    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947   -1.6748   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059   -2.0926   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69161554

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 0.42
11 0.66
12 0.66
13 0.09
14 -0.15
15 -0.15
16 0.08
17 0.28
18 0.28
19 -0.15
2 -0.43
20 -0.15
23 0.28
26 0.4
27 0.15
28 0.15
3 -0.43
33 0.15
34 0.15
4 -0.57
5 -0.57
6 -0.57
7 -0.36
8 0.4
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
6 13 14 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CONFORMER_ID>
041F525200000002

> <PUBCHEM_MMFF94_ENERGY>
53.3726

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.546

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 144 18410014334081059992
11405975 8 18410287026118799160
11552529 35 18189054372555257970
12633257 1 18336531730045161848
13135754 10 17531544173141195027
13583140 156 18337104670250593682
14289901 80 18194956577170003376
15238133 3 18269849635428811548
15295992 7 18343586243603664025
17844677 252 18269838769535780564
20645477 70 18130494298135743110
20775530 9 12109509340658785961
21065198 57 18270955851705758068
2306618 200 16845288401743500807
2838139 119 17774716447134180801
312423 11 17169281522959278190
474 4 18059010567320840765
484985 159 16660922283519409323
4921388 177 17385999598373893570
5104073 3 18336254735178316336
53917941 68 14117248209042014355
59755656 520 18335693906917386525
602551 16 17385442159158730618
633830 44 18337098043321797324
90127 26 18343022229062660536
9981440 41 18130496483746660187

> <PUBCHEM_SHAPE_MULTIPOLES>
432.24
11.17
2.71
2.04
10.76
0.38
-0.54
-2.25
-3.51
-2.04
-1.29
-3.03
0.72
1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
886.327

> <PUBCHEM_SHAPE_VOLUME>
247.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$