8050
 OpenBabel05082101303D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.2399   -0.3114    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113   -1.2950    0.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915    0.7386    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    1.9502    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    1.1693    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    1.5215    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222   -0.0069    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475    0.6116   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877   -0.9702   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    0.2112   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -2.0784   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132   -0.5651   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8427   -0.9754    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    0.1462    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    0.1013   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463    2.5994    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914    2.5438   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    1.8141    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    1.7726   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    1.0252    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043    2.4182   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908   -0.5553    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371    0.3927    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -0.3079   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888    1.1263   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036   -1.4409   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796   -0.4244   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -0.4175   -2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    1.1113   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -1.6671   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -2.7583   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322   -2.6625    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602   -0.6647    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786   -2.0605    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8968   -0.6881    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  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 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8050

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
100
39
88
308
177
172
16
322
45
117
330
15
60
195
298
218
52
276
18
7
312
228
190
56
162
44
285
135
6
139
150
49
340
27
203
297
189
76
313
107
95
8
191
209
331
37
96
216
290
127
323
133
73
25
288
58
128
136
131
326
265
205
29
114
154
158
75
85
250
199
314
17
168
144
249
319
121
207
284
229
316
12
59
36
299
83
223
26
161
113
219
321
242
282
5
102
318
227
78
103
257
171
142
185
272
66
130
211
295
334
28
20
281
292
224
294
153
77
236
222
193
81
112
40
82
163
110
146
87
126
23
235
196
57
204
251
152
303
165
46
200
307
274
115
210
333
342
21
74
35
225
111
283
72
273
187
180
2
155
343
64
245
344
183
62
84
192
138
230
67
213
70
311
234
61
51
255
32
337
277
261
53
253
106
116
3
268
54
159
226
22
65
182
175
256
280
240
160
252
38
33
123
208
48
186
306
239
271
125
108
24
309
140
41
173
266
104
109
317
97
156
305
262
34
11
254
71
10
14
79
215
291
181
55
149
98
293
143
68
50
325
119
315
310
336
86
141
13
89
233
244
148
31
118
124
179
221
90
4
263
69
42
304
120
137
279
270
197
151
93
167
328
238
300
194
301
63
19
231
157
214
241
287
220
188
275
43
129
278
324
264
105
80
202
201
320
332
166
101
94
338
178
259
170
302
134
91
169
206
174
248
47
217
147
164
9
132
339
267
286
92
247
329
30
260
176
296
145
341
269
184
122
99
198
289
212
335
258
243
327
246
232
237

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
12 0.66
13 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
1 2 acceptor

>  <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>
00001F7200000027

>  <PUBCHEM_MMFF94_ENERGY>
6.0298

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 9222937180253975228
11128504 68 14634871954890617078
11543360 7 15357695284168005864
12032990 46 18410290302899400852
12186901 62 17023171709358837909
12596602 18 15841261649400345962
14123255 352 8862644816866959118
14123255 52 9439401333139329164
14251710 61 18411136905572890398
14251732 14 15647348467210702515
14251764 30 17676785235369907555
14252887 29 18340760529259746056
14455015 7 18408888429631466522
15501527 24 12973887039568997033
17834072 32 9078813205018449366
193927 3 18340488872678266686
20112054 13 11239992356794590880
20281475 54 18272082855076408516
20432913 95 18201994452093519266
20621476 21 18114476607704186042
20645477 70 18269250483132333292
20671657 53 17676762124277572108
20871998 22 18412542124240981856
20871999 31 16660637445319073965
212916 134 14117801310213263685
21499 59 11097852977970808512
22096605 113 8502386537042516052
22926399 37 11818991872608597439
23382010 3 12685092604940828172
23557571 272 17676198092108593004
23590187 135 18186793678454886330
328317 168 8502370018545177906
4416823 128 18341612582104321972
5352402 22 18412831299708672587
573450 72 15985098643653610303
59345606 38 8790876385401244386

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
10.65
1.91
1.09
1.73
0
-0.17
-7.37
1.71
1.53
0.13
-0.7
-0.04
1.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
466.412

>  <PUBCHEM_SHAPE_VOLUME>
163.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
