5565
  -OEChem-04162403383D

 28 27  0     0  0  0  0  0  0999 V2000
   -1.8086   -0.4138   -0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    0.4298    0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4541    0.2713    0.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505   -0.3034    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    0.4444   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -0.4131    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    0.3796   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264   -0.3791   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535   -0.5296   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606    0.5139   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    1.0750   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    1.1053    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273   -1.0322    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -1.0873   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -1.0274    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    1.0334   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    1.0347   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585    1.0178    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -1.0317   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -1.0207    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2426   -1.2048    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532   -1.1489   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    1.1788    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    1.1437   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819    0.8275    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716   -0.3363    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -0.8705    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762    0.2929    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5565

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 0.27
15 0.36
16 0.36
2 -0.9
25 0.36
26 0.36
27 0.36
28 0.36
3 -0.99
4 -0.99
5 0.27
6 0.27
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 cation
1 1 donor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
1 4 cation
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000015BD00000001

> <PUBCHEM_MMFF94_ENERGY>
-14.0105

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410293618276302851
14123238 8 18410856563934756892
17834072 33 18272369827437054764
17834076 25 18410575084663078919
187816 3 15864072070095253265
20645477 70 18270401577644803934
20719005 15 18410573989704900772
22485316 2 18411979165549653615
23402539 116 18272927233078184069
366044 4 18410011043799040226
42788 4 18410573989657479973

> <PUBCHEM_SHAPE_MULTIPOLES>
185.87
12.25
0.76
0.58
0.01
0
0
-0.1
-0.04
0
0
0
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
326.333

> <PUBCHEM_SHAPE_VOLUME>
121.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$