20885159
  -OEChem-05052417173D

 65 69  0     0  0  0  0  0  0999 V2000
    2.1014    3.1144    1.7339 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364    2.3818   -1.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    2.9367   -2.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -1.4321    0.2818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -2.3723    0.7233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285    1.2184    0.1843 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    2.7545   -1.3779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -1.7058   -0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -2.2896    1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -1.5155   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -2.1006    1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916   -1.6146   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -2.1877    1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6547   -0.4350   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752    0.8926   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -2.8992    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -2.2397   -0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -4.2182    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.9514   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -2.8992   -1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -4.8776   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -4.2181   -1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    2.1764   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213    2.3677   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759    2.5640   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106    2.2056    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622    2.6349    0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    2.4457    1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401    1.6577   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    1.8292    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546    2.5324   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    0.6360   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    0.9709    1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186   -0.2164    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116   -0.0487    1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.0249   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0344   -2.7281   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518   -3.3462    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032   -2.0297    2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -0.4658   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265   -1.7753   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -2.7926    2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585   -1.0811    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386   -1.6529    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411   -2.5590   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613   -1.1248    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -2.5988    2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951   -0.3751   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7006   -0.6071   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9579    1.6972   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1910    0.8605    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9231    0.8283    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -1.2080   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255   -4.7444    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -2.3842   -2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   -5.9046   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866   -4.7311   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    2.3378   -1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    2.0956    2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    2.5079    2.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547    3.0508   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    0.4873   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.0841    3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -1.0082   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006   -0.7093    2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 30  1  0  0  0  0
  2 19  2  0  0  0  0
  3 31  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 52  1  0  0  0  0
  7 25  1  0  0  0  0
  7 31  1  0  0  0  0
  7 61  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 16  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 53  1  0  0  0  0
 18 21  2  0  0  0  0
 18 54  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 55  1  0  0  0  0
 21 22  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 58  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 28 60  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 62  1  0  0  0  0
 33 35  1  0  0  0  0
 33 63  1  0  0  0  0
 34 35  2  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20885159

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.2
10 0.27
11 0.27
12 0.27
13 0.41
15 0.3
16 -0.14
17 -0.15
18 -0.15
19 0.54
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.09
24 -0.15
25 0.12
26 -0.15
27 0.1
28 -0.15
29 0.09
3 -0.57
30 0.1
31 0.54
32 -0.15
33 -0.15
34 -0.15
35 -0.15
4 -0.81
5 -0.81
52 0.37
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.73
60 0.15
61 0.37
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.55
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 6 donor
1 7 donor
6 16 17 18 20 21 22 rings
6 23 24 25 26 27 28 rings
6 29 30 32 33 34 35 rings
6 4 5 8 9 10 11 rings
7 1 7 25 27 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
4

> <PUBCHEM_CONFORMER_ID>
013EAEA700000001

> <PUBCHEM_MMFF94_ENERGY>
105.5081

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.839

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17765437539462733225
11285246 1 17619083736743359263
11513181 2 18059282163735692711
12788726 201 18197515106031139472
13122387 1 17618787951298991730
13402501 40 18410569617180325825
14114211 80 17764060203131814779
14725015 67 18264477545931874194
15001296 14 17822851025518743837
16112460 7 18056205670493613489
17909252 39 18130232536537207470
20028762 73 18199456821932206238
20764821 26 18194142745371276090
20775438 99 18050818101897994679
20775530 9 17908987600004723436
238918 7 18341040908956531586
3027735 51 18340778125418718475
3298306 158 18341046410698672847
338550 245 18333725844811258525
354706 35 17620464049216764245
373842 8 18267296548154706818
4093350 32 17632301117193178783
463206 1 18127686239563920223
5085150 59 18338230574684668128
508706 21 18260269633675811703
5265222 85 18194404617811870964
56638632 33 18051686651099985745
57527585 103 17751956611730065075

> <PUBCHEM_SHAPE_MULTIPOLES>
692.47
10.14
6.29
1.9
8.28
4.95
0.09
0.16
-1.25
-4.52
-0.75
-1.02
-0.63
1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1483.936

> <PUBCHEM_SHAPE_VOLUME>
381.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$