61408
 OpenBabel05082101303D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -0.8524    0.3758    1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    2.2667   -0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669    0.6103    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    0.3923   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032   -0.7163    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    1.2039    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381   -0.5638   -1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -1.3970    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    0.3978    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -0.6312   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252   -1.9386   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488    1.3245    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    1.3564   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046    0.0364   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -0.5164    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -1.4347    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -1.5602   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878   -0.6876   -2.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -0.1695   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684   -0.7021    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   -2.2299    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694   -1.8128   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    0.1680    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    1.3882    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -0.2874   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -2.6380   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586   -2.3315    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61408

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
190
90
18
175
222
12
206
217
73
102
133
58
34
172
201
22
122
83
139
147
118
106
8
177
188
161
107
208
53
207
126
141
183
197
214
167
14
151
48
186
223
219
148
79
203
142
211
209
92
158
181
98
162
82
10
205
170
129
67
156
153
200
111
37
29
176
100
120
185
182
88
97
56
115
11
131
220
113
36
65
218
163
174
72
157
194
196
215
31
124
138
199
169
63
191
76
119
144
108
154
146
213
5
189
15
210
41
51
173
80
128
38
132
193
6
149
114
68
52
3
171
121
104
55
136
202
192
7
93
44
130
127
137
74
152
198
16
75
86
54
134
125
184
117
85
81
64
166
195
32
165
94
160
112
30
105
77
140
135
212
60
23
57
89
62
87
145
35
168
95
159
178
17
110
25
4
216
78
59
143
40
28
33
221
19
24
155
101
9
27
99
164
180
204
2
21
26
69
109
47
96
45
150
187
71
103
50
43
179
91
20
61
66
84
13
42
123
116
70
39
49
46

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.29
11 -0.3
2 -0.57
25 0.15
26 0.15
27 0.15
3 0.06
6 0.66
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
1 7 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0000EFE00000005A

>  <PUBCHEM_MMFF94_ENERGY>
18.8274

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
13380537 58 17836367051602602484
14128692 85 18187078438659650194
15207287 21 17700951293967245533
15219459 28 17698990800088897908
15310529 11 17676783032119859345
16945 1 18194951964100795104
17990270 104 17916034649131513783
18185500 45 18407758148916043435
20645477 70 17552638463124789447
20653091 64 18125161790662032425
20711985 344 18199487483999150765
23211744 25 17612903764108813421
232386 152 18411697686146178370
23552423 10 18049441745204383659

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.65
1.83
1.45
0.81
0.18
0.63
-1.84
-0.45
0.34
-0.07
-0.72
-0.27
-0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
401.109

>  <PUBCHEM_SHAPE_VOLUME>
134.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
