69689453
  -OEChem-04242420453D

 66 69  0     0  0  0  0  0  0999 V2000
    7.6223    1.3214   -0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5363   -1.6809    0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2824    0.9025    1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3257    1.0883   -0.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956    0.0652   -0.8133 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921    2.4439    1.3533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -0.0993   -1.0588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    2.2396   -0.9117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    3.7938   -0.0578 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0484   -0.8225   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4571   -1.0809   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    0.1742    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062   -0.1919   -1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    0.1952   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    1.4303    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -2.1633    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -2.3661    1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905   -3.1694   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5845    1.5969    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    0.6694   -1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922   -3.5752    1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -4.3786   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -4.5814    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    0.9582   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8072    3.0510    1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925    0.1513   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413    2.4554   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826    1.4522   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079   -0.8794   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559    1.7024    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6760   -0.6387    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0507    0.6536    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735   -2.9738   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5848    2.2568    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502   -1.6709   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -1.6846   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771    0.4806    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -0.3239    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125   -0.8406   -2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    0.7511   -1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265   -0.0778   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472    0.7538   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    2.0568   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427    2.0268    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783   -0.8033   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -1.6197    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -3.0418   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    0.0041   -2.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326    1.6072   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173   -3.7331    2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -5.1625   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -5.5225    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    2.6077    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006    3.4330    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5405    3.8673    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3807    2.2928    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691   -1.8703   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099    2.7186    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056    4.1205   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    4.4707   -0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8841   -3.6802    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151   -3.2920    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8749   -3.0281   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6043    2.2693    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5847    2.9003    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9300    2.6344    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 31  1  0  0  0  0
  2 33  1  0  0  0  0
  3 32  1  0  0  0  0
  3 34  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 45  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  6 53  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  8 24  1  0  0  0  0
  8 27  2  0  0  0  0
  9 27  1  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 18 22  2  0  0  0  0
 18 47  1  0  0  0  0
 20 24  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 57  1  0  0  0  0
 30 32  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  2  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69689453

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
16
19
51
42
96
52
40
35
32
95
112
8
122
78
54
50
5
81
65
141
128
109
137
1
61
99
63
48
41
55
105
4
93
89
140
92
29
10
135
123
28
102
130
26
36
27
84
11
83
139
134
110
59
75
49
72
77
113
126
14
138
133
21
20
91
67
121
88
9
13
60
62
44
68
18
117
90
39
114
71
82
125
129
111
142
53
97
47
31
124
45
34
100
12
86
23
101
69
66
76
15
85
108
119
116
127
43
131
7
38
74
70
37
115
2
107
58
79
57
80
56
22
104
64
136
132
46
6
30
33
118
17
98
103
25
120
24
87
3
73
94
106

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.57
10 0.14
13 0.27
14 0.3
15 0.3
16 -0.14
17 -0.15
18 -0.15
19 0.69
2 -0.36
20 0.41
21 -0.15
22 -0.15
23 -0.15
24 0.48
25 0.3
26 0.31
27 0.41
29 -0.15
3 -0.36
30 -0.15
31 0.08
32 0.08
33 0.28
34 0.28
4 -0.66
45 0.36
46 0.15
47 0.15
5 -0.9
50 0.15
51 0.15
52 0.15
53 0.37
57 0.15
58 0.15
59 0.4
6 -0.73
60 0.4
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
1 6 donor
1 9 donor
3 7 8 24 cation
3 8 9 27 cation
6 16 17 18 21 22 23 rings
6 26 28 29 30 31 32 rings
6 4 10 11 12 14 15 rings
6 7 8 24 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
26

> <PUBCHEM_CONFORMER_ID>
0427606D00000010

> <PUBCHEM_MMFF94_ENERGY>
124.3201

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.152

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18116164272364823826
11135609 201 18342162411033179872
11136131 41 18113889438826296066
11672396 43 11530769176059566097
12107183 9 17327460225159039001
12166972 35 8214137456397908023
12596602 18 18202289091387812827
12977781 61 15432254168422979454
13533116 47 18264494971231216147
13692114 37 18265052616900397566
13726171 33 17417260826944191825
14068700 686 18409445851888333069
14347424 109 18121502358831154641
14394314 77 18337116679570549249
14565420 104 18410854357033697474
15183329 4 11095888146391737453
15347590 135 18413670227112678745
16126227 98 18267298919403954320
16992610 120 18188506774160131916
1813 80 16661508198873504071
18393751 57 18188204403471355308
18608769 82 18342454889156894560
22224240 67 18335415811758171172
23559900 14 17837488557473143230
23576562 1 11095584724153061545
340366 18 9151163268737675148
4073 2 18410301306932797411
4340502 62 18408039611667144230
437795 51 17916865837162454208
4461854 278 18127708225771658047
4874694 18 18187639186059687789
5104073 3 18118685409714167193
54076057 255 16415476043423504472
5758199 1 18410293640284097236
6703917 75 18336559295820475108
7399639 24 18115015313046762884
9658208 31 18337961181783472182
9689198 14 17704077330306339588

> <PUBCHEM_SHAPE_MULTIPOLES>
652.21
20.78
5.04
1.48
4.82
4.6
0.2
-16.16
7.87
-2.49
1.82
-1.17
-0.07
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1396.338

> <PUBCHEM_SHAPE_VOLUME>
360

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$