6441135
 OpenBabel05082101313D

 34 33  0  0  1  0  0  0  0  0999 V2000
   -0.4069   -1.7566   -1.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -2.1690    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721   -1.1154    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408   -1.8497   -0.2679 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3734    0.2384    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -0.5817    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    1.2816    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318    0.4336   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -0.5539    1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    1.5190   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    1.7563   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    2.7974    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -2.3101    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -3.1232    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -1.0424   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068   -1.4544    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -2.6876   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351    0.6889    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715    0.1491    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    2.2248    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959    0.9703    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    0.3564   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -1.3266    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889    0.4033    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -0.7456    2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906    2.3882   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    0.6699   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    1.7192   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942    1.6615    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750    2.0958   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315   -2.6049   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    2.5364    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735    3.7700    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704    2.9133   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  1  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  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 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 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6441135

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
332
325
209
317
171
352
368
167
206
298
14
305
205
310
369
260
102
208
5
3
57
127
249
286
100
80
320
272
41
363
216
172
339
109
319
148
367
341
262
82
281
283
166
232
329
323
68
315
193
322
351
230
92
275
137
83
336
54
306
130
324
114
287
149
296
212
261
36
279
313
94
29
178
254
349
318
355
253
128
139
237
289
158
37
174
123
104
309
32
73
365
183
66
258
364
264
321
173
191
112
274
13
75
168
302
268
345
134
211
236
43
334
108
151
266
59
316
86
327
244
18
65
136
131
304
203
21
113
87
27
46
135
186
284
105
180
129
35
257
107
125
347
72
141
251
4
290
198
67
200
225
331
357
197
189
256
55
239
201
122
124
60
299
188
119
19
164
6
9
241
227
62
295
40
350
33
333
346
303
91
259
338
204
293
344
181
154
12
247
217
110
311
210
48
222
277
270
11
342
44
61
360
24
106
224
278
84
10
69
133
42
76
245
353
263
170
45
269
348
25
85
267
20
30
233
276
312
288
192
301
88
243
361
235
285
221
195
26
101
326
294
169
89
215
39
356
229
280
328
199
146
340
140
17
314
337
297
50
218
95
160
231
213
144
179
300
187
51
153
157
282
240
175
138
185
291
22
343
176
98
47
359
152
196
220
147
226
145
16
99
142
358
354
335
64
117
177
250
38
111
150
93
190
362
163
118
121
15
252
159
207
161
96
81
223
184
330
162
202
366
234
120
292
255
214
2
132
49
74
271
23
103
307
194
308
7
228
238
126
156
246
79
58
143
52
63
97
56
78
219
155
90
34
265
53
242
165
28
248
8
70
116
182
115
71
77
273

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.14
22 0.15
31 0.4
4 0.42
6 -0.28
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 12 hydrophobe
1 9 hydrophobe
4 2 3 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
006248AF0000014C

>  <PUBCHEM_MMFF94_ENERGY>
19.0914

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.456

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17255961698007111796
12423570 1 15321386828938560891
12696612 119 17762335812644140101
13618510 140 18335697209267669708
14120999 15 17621853797575782535
14251711 518 18118398690408321112
15775835 57 18271806856109004208
16945 1 18049146783745689371
17834069 17 18337119981376448185
19973954 147 18192990426756358537
20511035 2 18266731381691601450
20606313 2 17258203078478466205
21130352 189 17615117794127699674
21947302 44 18048872992417972561
22802520 49 18054809526669483148
23419403 2 16326057195053528138
241688 4 16467551885936828248
2748010 2 18410012104729503436
2897 32 17763457323094614176
430814 3 18260268533985030916
5084963 1 18202275875298994611
535629 181 17693373760492291310
66348 1 18265609884068546048

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.43
2.94
1.24
1.43
0.68
-0.01
2.09
0.07
-0.28
-0.34
-0.22
-0.34
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
443.969

>  <PUBCHEM_SHAPE_VOLUME>
152.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
