20219
 OpenBabel05082101303D

 33 32  0  0  0  0  0  0  0  0999 V2000
    2.5099   -0.0040   -0.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998   -1.2876    0.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -0.2221    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   -1.6203    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373   -0.2875   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102   -1.5510    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353    1.1105   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -0.7452   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492    1.8596    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -0.7245   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    0.0799   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126    1.2796    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734    2.1125    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121    0.2702    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301    0.3857   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -2.2115    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423   -2.1422   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358   -0.8728    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884   -0.8033   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -1.1122    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177   -2.5719    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635    1.0146   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780    1.6868   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -1.1689   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    0.3015   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441    2.1575    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020    1.2592    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371    2.7780    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255   -0.8321   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963    0.1950   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526    1.4718    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    2.9616    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    2.0079    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  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  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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>
20219

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
294
120
231
203
125
110
123
280
192
34
145
78
92
73
7
58
297
188
28
279
75
158
15
303
3
164
68
177
212
127
55
284
160
185
207
187
76
281
199
33
74
87
112
180
141
114
100
140
27
324
86
4
319
131
90
179
248
56
39
44
23
95
186
226
66
9
47
239
189
216
236
320
12
11
116
274
322
43
126
2
272
229
200
301
288
329
54
117
300
165
312
221
101
331
210
296
19
286
20
35
16
72
45
85
65
77
270
36
255
330
166
22
146
156
238
305
107
265
8
267
266
311
263
29
332
42
293
50
193
204
17
91
99
105
154
275
81
71
13
315
122
14
306
102
250
257
261
46
59
151
63
219
108
52
103
97
243
119
48
136
254
41
60
264
214
175
5
209
235
62
290
174
161
258
309
232
149
282
183
67
88
21
321
317
24
325
70
82
30
249
162
283
64
51
182
61
143
133
328
150
83
118
222
218
57
201
121
308
26
247
170
89
316
273
124
259
211
298
178
299
79
262
135
49
289
132
198
194
295
69
304
310
167
111
327
128
292
277
134
196
104
253
163
94
32
153
138
256
176
40
302
314
278
172
268
106
152
139
137
233
252
6
241
240
208
237
234
191
142
155
129
228
251
215
184
276
147
242
195
181
53
130
197
157
171
307
323
113
31
25
269
10
115
84
220
213
225
190
93
244
18
96
173
38
206
80
245
318
291
98
287
223
168
313
169
205
109
230
217
285
159
326
148
202
271
227
224
37
144
246
260

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 0.42
12 -0.29
13 -0.3
2 -0.57
31 0.15
32 0.15
33 0.15
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 acceptor
1 9 hydrophobe
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00004EFB00000078

>  <PUBCHEM_MMFF94_ENERGY>
7.8696

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.467

>  <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 18411972572922313606
11543360 7 17489300932143678375
12006461 19 8934995971523585503
122479 349 18335985358317369215
12596602 18 14779556685653015653
13911882 115 7853572435533337576
14123255 352 18335416838429662221
14123255 52 18410291428012124775
14123260 362 18410865360476301929
1420 369 9007053574193983693
14251710 61 9006789695386924984
14252887 29 13479123584746205056
14350558 41 8646499535112026546
14576447 43 12031794664900802716
15342816 4 12175636066012487204
15477762 27 10375875186520935802
1741750 31 18335421296173387115
177051 138 9799694796175266062
17834072 32 18413392021085692225
17959699 21 18343585161198065320
18186145 218 18186803539304386431
18915474 69 10735865188721701673
19107657 162 9078847255144118910
193927 3 10807934907499909053
20432913 95 7997973483230178725
20621476 13 17914608603936350984
20645477 56 18409737287279337663
20645477 70 17274558571787508606
20671657 53 13542746828960788315
20767249 142 9727628406434816541
20871999 31 17417802998452041223
212847 35 18334573503809124624
22182937 141 18337680805816897993
22646028 28 10159697997406579527
23402655 69 18131071545470952372
23500284 214 18187652409720660131
23503958 8 11098121263165880351
23557571 272 18268721669468340447
23559900 14 18201439151804419438
3472631 163 18201440217246517941
351380 3 11024106555927079669
4028521 119 18343022198654946153
42 15 11169903987702117126
449060 23 11095892565844181695
5104073 3 18186519891211335715
5352402 22 12468628409280011160
548570 60 18410007771086545789
633830 44 18341611465270725479

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
10.71
2.07
0.9
4.21
0.67
0
7.01
0.79
0.25
-0.56
-0.1
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
471.722

>  <PUBCHEM_SHAPE_VOLUME>
161.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
