20224800
 OpenBabel05082101323D

 34 33  0  0  1  0  0  0  0  0999 V2000
    3.9116    1.7366   -1.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956    0.1741   -0.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9084   -1.0103   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -0.6828    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -1.8805    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    0.7087    0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -1.5431    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183   -0.1730   -1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474   -0.3586    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427    1.9226    0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333   -0.0454    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435    1.1516   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350    0.9834   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -1.8663   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -1.3215   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -0.4178    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    0.1844   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553   -2.7346    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -2.1859   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292   -0.0917    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767    1.0177    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -1.3276    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822   -2.4284    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436    0.7138   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7852   -0.9067   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0344   -0.5997   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241   -0.5503   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    0.5462    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986    2.7281    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521    2.3019    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735    1.6717    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077   -0.8960    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728    0.1734    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    1.4727    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  6  0  0  0
  3  4  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 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 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  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 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20224800

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
127
46
221
111
187
38
19
82
49
237
66
112
123
3
78
68
191
77
217
125
11
114
2
136
230
124
8
220
118
47
75
50
180
33
162
54
72
249
97
5
69
117
234
60
144
13
65
146
154
95
98
62
159
63
115
128
198
39
23
216
110
106
243
73
52
42
37
10
31
140
20
35
25
12
247
189
161
139
143
70
133
91
210
80
24
250
218
185
15
211
43
167
251
119
212
105
222
18
153
102
89
244
165
55
229
147
30
29
235
108
64
17
61
169
213
59
228
208
22
137
172
176
16
196
6
236
150
120
7
81
205
246
173
207
57
184
87
130
99
41
223
14
74
232
4
164
194
88
155
71
241
170
248
202
32
195
186
122
242
27
107
149
182
40
45
231
26
28
245
21
152
206
96
58
44
219
113
160
126
233
101
56
92
225
34
51
201
141
86
209
214
109
175
148
48
36
204
76
192
171
190
85
163
156
181
238
240
183
142
100
168
67
79
138
226
239
90
145
53
104
116
121
174
9
200
166
135
203
177
134
157
129
103
131
193
224
93
215
199
94
151
188
83
84
227
132
158
197
179
178

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.06
12 0.45
34 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
01349B200000002E

>  <PUBCHEM_MMFF94_ENERGY>
6.9774

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18410292519033817402
10498660 4 17703786977399990041
11159736 12 8142075442917584609
12186901 62 16559028286141332823
122479 349 18408047311836890674
14123260 362 18343306976276728809
1420 369 7853562513768409505
15239191 94 9223230749768920658
15342168 16 18337117778422384637
15501527 24 18271793662528653447
1741750 31 18338797918047073218
18186145 218 18335703797715820654
19107657 9 18412545409700539688
20279233 1 16443064955044302699
204376 136 18186238441677568859
20621476 91 16299246764072906561
20671657 53 13038911061908616370
20711983 171 17774717563466214879
21499 59 18408316692149012615
21524375 3 18409720781677964026
22485316 2 9151174251027086266
22926399 37 18409438190220220517
22959321 60 16805038518975960118
23402655 69 18343866641223675430
23500284 214 18259991495751735186
23532345 1 17968087586637222995
474 4 18333731307956528306
57483677 103 18343022160100545233
633830 44 18340492161974739359
76465 3 9079114432069199752
8199 26 18341616988150125592

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
10.06
1.91
1.07
2.52
0.26
-0.08
6.02
-0.95
0.24
0.19
-0.56
0.21
-1.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
433.869

>  <PUBCHEM_SHAPE_VOLUME>
155.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
