69157661
  -OEChem-05052420233D

 54 55  0     0  0  0  0  0  0999 V2000
   -6.5407    2.1911   -0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -0.9775   -0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929   -3.2551   -0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504    1.4697    0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501   -0.4027    1.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112    0.0287   -0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508    1.3812   -0.4297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534    1.0547    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9765   -0.1247   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -1.2448    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3065    2.3704    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4021    1.2189   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -1.2087    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -0.8945   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   -2.0442   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973    0.3394    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707   -0.7261    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.9601   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879    0.4235    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151   -0.6384    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463    0.4900    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -4.3802   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559    2.6900    0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    0.4448    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8597    2.3735   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9065    1.3811   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    1.2396    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909    0.7379    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7606   -0.4967   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8605   -0.8438   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211   -2.0404   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8926   -1.5174    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719    3.1183    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5525    2.7716   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853    1.5802   -2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3737    1.1190   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -0.4492    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285   -2.1825    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -2.8225   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    1.3637    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -1.5768    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    1.4481   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -5.2573   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -4.5658    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -4.2901   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    3.4834    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    2.9466   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    2.6767    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5905    2.6816   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876    1.9653   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5624    3.2409   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2462    2.3815   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829    0.6588    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3011    1.1251   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  3  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69157661

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
121
131
96
17
82
30
68
37
67
43
140
40
115
114
104
87
139
79
102
71
138
60
101
24
75
129
41
135
80
113
124
54
73
27
133
74
118
42
32
65
117
137
58
86
16
14
84
108
122
78
119
83
120
36
94
123
34
6
127
103
1
77
136
93
56
91
116
126
95
69
98
90
61
134
51
48
8
70
28
47
2
4
99
52
110
55
23
5
107
66
38
57
21
10
11
97
22
3
44
59
85
18
106
76
125
81
31
92
105
109
89
50
15
7
111
35
20
72
128
46
63
13
29
39
100
49
25
112
53
45
26
130
33
19
88
64
12
62
132

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 0.27
11 0.28
12 0.28
13 0.28
14 0.08
15 0.08
16 0.08
17 0.03
18 -0.15
19 -0.15
2 -0.36
20 -0.18
21 -0.14
22 0.28
23 0.28
24 0.62
25 0.3
26 0.3
3 -0.36
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.81
7 -0.66
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
6 1 6 8 9 11 12 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
041F431D00000009

> <PUBCHEM_MMFF94_ENERGY>
93.8901

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.607

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113343007337199841
10906281 52 18338245877294246441
12166972 35 11671779386316632738
12236239 1 18040996271884948498
12422481 6 17312822697061719349
13533116 47 16733254665606934984
13782708 43 12247680452567037396
14466204 15 18411699872590331569
14765038 42 17915474809336484153
14790565 3 18411705412903224136
1601671 61 18409448072613018257
17980427 23 17749394792745060847
18608769 82 18335707165961691651
21150785 3 17418091035811543861
3411729 13 18335137540474434650
34934 24 18411695448937839035
350125 39 18409448094373314936
397830 11 15358557378652044628
4058900 60 18408890607143423979
4169191 19 18260547818481090861
5486654 2 18342739624219283792
6328613 192 18334295387486874545
636775 8 9006788618336948088
7226269 152 18113899338730427585

> <PUBCHEM_SHAPE_MULTIPOLES>
495.76
18.61
3.52
0.96
10.06
2.73
0.09
-15.66
2.83
-0.66
0.71
-0.3
-0.21
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1014.502

> <PUBCHEM_SHAPE_VOLUME>
288.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$