162239
 OpenBabel05082101313D

 26 25  0  0  1  0  0  0  0  0999 V2000
    0.7351   -0.7609   -0.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -1.9830    0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    0.2936   -0.7124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5309    1.2435    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    0.9823   -1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953   -0.9563   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    0.6031    1.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915   -0.8995    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    0.0090    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948    1.4683    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496   -0.0336   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560    1.5778    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    2.1389    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    0.2747   -2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146    1.6885   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    1.5714   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -0.2154    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554    0.2144    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    1.3461    2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -1.9431    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -0.6509    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -0.1194    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529   -0.2733   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604    1.7513    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777    2.1002    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    1.7014   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  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 11  1  6  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  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  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162239

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
6 0.66
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 5 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000279BF0000008D

>  <PUBCHEM_MMFF94_ENERGY>
18.2959

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17125339652271392065
10857977 72 17240779358088538313
13024252 1 15068888742290202119
15775835 57 18261104197371834908
17834069 17 18338809930711631177
19837323 101 15482380955119769985
20653085 51 16200434650005191674
207724 885 18268988679406498906
21028194 46 17775284915518430792
23211744 41 16665404755906829029
369184 2 17604130584810742070
430814 3 17273419370108038633
5084963 1 18055326111955201782
535629 181 17202459217386792060
68250623 7 17059501712360638183

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.52
1.66
1.42
2.03
0.32
0.18
-0.95
-1.4
-0.02
0.02
-0.91
-0.47
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
355.956

>  <PUBCHEM_SHAPE_VOLUME>
123.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
