22297788
 OpenBabel05082101323D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -0.7442   -1.0889   -1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -1.0059   -0.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375   -0.8438    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973   -0.2579    0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -1.5366    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1312    0.4570    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -2.1310   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    1.6602   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8618   -0.4643   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    0.9925   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    1.6408   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    1.5997    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    0.9784    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -1.5716   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -0.0651   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271   -1.0659    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    0.4392    1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -2.3335    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -0.8085    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719    0.7944    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -0.2343   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -2.6495    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597   -2.8631   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    2.2424   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    2.3187    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153    1.3618   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    1.7306   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    1.0991   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    2.6530   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050    2.6617    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625    0.8804    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379    1.6300    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661    0.0125    1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22297788

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
214
107
182
191
73
50
224
84
97
138
44
139
199
193
106
102
171
212
76
147
158
94
144
27
93
53
31
118
152
95
2
127
18
39
103
124
165
81
22
12
172
208
26
69
209
140
216
197
35
174
136
206
74
55
221
83
183
187
159
114
63
200
42
98
78
24
207
25
180
30
79
116
112
178
89
19
33
70
135
46
146
222
36
175
110
77
194
157
129
80
185
38
52
204
125
143
86
192
150
11
14
218
37
5
100
56
164
227
10
130
96
170
8
163
131
149
155
4
88
109
123
68
105
226
17
122
48
225
57
119
126
141
23
113
198
153
121
205
190
87
91
148
65
132
181
202
62
99
176
111
161
40
28
66
196
167
58
217
115
134
3
156
104
186
168
219
117
184
210
9
60
15
223
220
47
45
75
54
72
49
34
20
145
43
7
13
215
51
67
213
32
71
21
151
6
162
133
137
90
203
128
101
211
188
41
108
154
85
173
189
61
201
59
16
142
166
169
177
160
29
228
179
64
82
120
195
92

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 -0.12
11 0.14
12 -0.29
13 0.14
2 -0.57
30 0.15
7 0.28
9 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 8 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
01543CBC0000006B

>  <PUBCHEM_MMFF94_ENERGY>
24.7105

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18409728482712029122
11132069 177 18409722950583330640
13549 16 12247679322995822715
13897977 13 18410296887005235433
14386348 128 18342452595786764008
15775835 57 18411418384612635256
17834072 14 12396589575658998211
18186145 218 18342175506282749286
19107657 9 18413392038239161784
20653085 51 18343309128340602914
20711983 171 17704071767911792842
20828058 19 11530776906641314058
21524375 3 18411971456226048506
22959321 28 17967532367957081512
22959321 45 18335145267188515532
23557571 272 17907303500737270822
9882013 296 18334303058545859249

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.43
2.18
1.2
4.51
0.21
-0.18
-2.76
-1.69
-0.06
0.28
-0.59
-0.25
-0.88

>  <PUBCHEM_SHAPE_SELFOVERLAP>
477.38

>  <PUBCHEM_SHAPE_VOLUME>
160.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
