5459879
  -OEChem-04262405443D

 28 27  0     1  0  0  0  0  0999 V2000
   -1.3952   -1.1083   -1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1638    1.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714   -0.8862    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -2.0936    0.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    1.8547    0.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -0.5394    0.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766    1.8725   -0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -0.8203   -0.1110 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0381   -0.0736    0.1491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5447   -0.0738    0.3751 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2822   -0.8249   -0.3577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7738    1.3097   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762   -0.0675   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    1.2868   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -1.7886    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    0.8995   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -0.0035    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434   -0.9912   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    1.2651   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    2.0002    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -1.8241   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -0.6779    2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427   -0.5524    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -1.9522    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437    1.9629   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    1.1558   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7237    1.3537   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187    2.0547    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5459879

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
158
113
22
45
145
148
79
159
91
77
162
122
117
5
60
4
70
146
69
61
149
140
72
3
129
143
114
11
150
40
92
31
133
138
29
63
18
160
115
12
47
153
25
76
130
155
74
151
9
28
46
118
43
59
52
13
33
20
67
156
128
131
71
50
126
125
84
62
7
44
127
152
123
65
81
2
96
144
137
142
106
37
139
111
27
57
107
103
19
23
24
73
109
66
110
95
68
75
116
15
108
135
56
35
101
89
42
157
34
39
100
14
78
99
8
119
41
90
134
105
36
85
161
80
26
104
124
64
10
58
147
21
98
120
48
54
83
16
97
94
82
32
87
141
132
17
38
86
112
51
154
121
88
49
6
93
102
136
30
55
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.28
11 0.34
12 0.28
13 0.45
14 0.34
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
27 0.4
28 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.68
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
7

> <PUBCHEM_CONFORMER_ID>
00534FA700000001

> <PUBCHEM_MMFF94_ENERGY>
22.0551

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.024

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18337393738571201986
11132069 177 15791731935902065915
12162725 195 18333732420321383329
12346645 44 18335702788324243870
12932764 1 17703501173096121099
14325111 11 18408324392956237282
14415576 193 18409452474964968276
15310529 11 18411981356093731331
15775835 57 18341617065812958252
17834072 32 18049724014882874349
18186145 218 17748827397436982582
201361 129 18335702702272183522
20233049 118 17774714269083913480
20645476 183 18273215300381704167
20653085 51 18338248088817346674
20711983 171 18413109450602190493
20871999 31 16844728784204666740
3248919 1 18334284358221523723
474 4 17822015362353401500

> <PUBCHEM_SHAPE_MULTIPOLES>
247.03
6.84
1.77
0.96
0.56
0.33
0
3.32
-0.02
-0.18
0.16
0
-0.1
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.024

> <PUBCHEM_SHAPE_VOLUME>
150

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$