525330
 OpenBabel05082101313D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.5004   -0.6205    0.7632 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215    0.7526    0.6525 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -0.1403   -0.4949 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394   -0.5538   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757    0.2987    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3027    0.2059   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    0.6000    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    0.0687   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647   -0.6113    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9713   -1.4720   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4170   -0.8509    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    0.5822   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    1.2106    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0784    0.4917   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2016   -0.4185   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5256    1.1148   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432    1.6861    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387    0.3877    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645    0.2714   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168   -0.9602   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406   -0.8318    1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
525330

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
90
114
329
231
199
34
35
309
165
223
332
228
150
145
129
53
336
97
130
43
210
137
233
350
104
50
179
264
267
98
317
2
191
297
196
136
7
189
294
307
159
207
121
276
67
17
168
112
204
250
44
288
195
331
83
110
286
262
279
100
241
118
163
251
219
123
348
208
37
268
59
162
172
119
155
138
158
301
22
28
318
248
333
212
180
113
140
66
229
269
135
18
132
284
240
10
249
106
243
221
239
263
310
298
154
142
277
194
127
246
261
274
220
61
126
271
147
281
111
213
146
153
253
226
74
217
116
69
156
88
266
139
346
242
115
77
5
218
299
175
120
211
222
40
232
273
234
340
254
20
170
46
72
352
184
161
300
236
260
325
27
33
52
57
84
144
177
174
270
92
190
152
31
122
39
201
187
197
131
4
304
164
345
149
227
96
341
102
244
169
335
36
62
80
351
82
60
176
200
278
48
51
64
224
182
141
343
205
216
101
237
143
186
25
289
9
238
94
19
344
173
258
93
230
76
353
181
65
73
322
125
128
134
42
185
166
328
330
95
108
3
338
293
337
109
214
107
192
282
324
55
202
215
70
256
16
32
257
313
29
349
103
203
85
78
86
323
79
235
305
151
326
347
245
38
198
255
23
316
105
30
47
308
160
183
193
56
275
91
247
124
81
296
290
89
319
6
342
178
339
87
11
283
287
327
225
54
8
315
320
14
306
15
259
280
117
285
303
171
58
292
26
13
206
133
148
312
12
41
302
21
24
71
334
314
75
45
49
99
167
291
68
209
157
311
272
63
321
188
295
252
265

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.23
19 0.15
20 0.15
21 0.15
3 -0.23
5 0.23
7 0.37
8 -0.29
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0008041200000072

>  <PUBCHEM_MMFF94_ENERGY>
-3.6999

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 13767929004951768286
11062470 55 16950285122076422760
12815109 37 17846779606810569690
14123238 8 10735877270285337698
15242439 84 18113337522141586664
17834072 33 10303799995490176387
17834072 8 17240484697699437354
17834076 25 17022902349989035579
18342897 14 12468638334964996462
187816 3 18408887334583520377
20211469 26 17989494017331199464
20645477 70 18335985273214868174
20719005 15 17917994979252425748
20724930 31 12751519582752727483
20724930 69 16298105384739762641
20767249 13 16845572019745309765
20767249 213 12757151286132534743
20828058 44 13686295789986025389
21119208 17 17530966894944342624
23218964 4 17167858647528268746
23402539 116 18408037412258838341
42788 4 17240483615251432933
449060 50 8718829790394903048

>  <PUBCHEM_SHAPE_MULTIPOLES>
196.76
12.34
0.89
0.87
0.69
0.04
-0.05
-1.68
2.43
-0.11
-0.09
0.2
-0.01
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
313.124

>  <PUBCHEM_SHAPE_VOLUME>
139.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
