5365622
 OpenBabel05082101313D

 31 30  0  0  0  0  0  0  0  0999 V2000
    2.9575    0.0796    1.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    0.1301   -1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    0.8730   -1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869    0.0428    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215    1.1493   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766   -1.1215   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312   -1.2741    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601    1.3188    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    1.4419    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157   -0.7899    0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735   -1.8499   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -0.1654   -2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.8089   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691    1.7808   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    0.2810   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680   -0.1181   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618    0.3739    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    0.9281   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    2.0698   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -1.8464   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -1.5949   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -1.1638    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -1.9907    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    1.7097    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255    1.8367    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384   -0.4832    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -1.7278    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -2.8966   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760   -1.8291   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -1.3430   -1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -0.3274    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365622

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
168
185
54
130
44
150
71
9
102
173
183
29
7
170
85
182
72
40
109
38
167
113
135
17
176
75
186
181
184
117
6
68
164
47
20
2
133
48
179
8
104
32
101
169
155
116
172
81
160
69
175
152
132
129
16
84
107
3
77
13
83
70
138
174
126
165
97
67
121
56
146
99
159
31
148
37
154
46
157
4
96
147
41
143
177
22
27
82
122
180
62
90
11
39
12
93
60
137
108
151
105
91
33
19
153
10
114
51
79
141
57
142
161
88
112
171
134
187
123
140
5
43
120
128
49
80
188
65
74
58
55
25
158
106
78
118
145
163
166
28
14
95
73
36
15
149
18
45
111
131
63
50
124
136
87
21
144
98
156
30
53
110
127
125
89
86
139
162
76
59
100
178
52
61
23
42
26
35
92
34
115
66
119
64
94
103
24

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.28
24 0.15
25 0.15
3 0.14
31 0.4
5 0.14
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 11 hydrophobe
4 2 3 6 8 hydrophobe
4 4 5 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051DF76000000B9

>  <PUBCHEM_MMFF94_ENERGY>
17.3641

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.395

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18059858354661609405
12382932 28 18201716284072886635
12932764 1 17895208678840976717
14128692 85 18187374228598795452
14251711 518 18265903625498305991
15310529 11 17241060859046153349
15775835 57 17895774940371945101
17834069 17 15482098492131730558
17834072 14 17986365967143528167
20711983 138 17774458078616571243
20828058 43 17774424097104493960
232386 152 18335420183750145670
23552333 60 18041009457081138828
23552423 10 17972050390121711269
23598291 2 17677915455744713805
58999712 64 18041553659581375890
66348 1 17762346812097700239
75552 356 18410847750751666338

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.45
1.81
1.31
0.24
0.26
-0.04
1.06
0.77
0.8
-0.13
-0.9
0.02
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
400.278

>  <PUBCHEM_SHAPE_VOLUME>
140.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
