6537958
 OpenBabel05082101313D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -1.4121   -1.2574   -0.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -1.0175    1.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879    1.8366    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    0.7822   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    3.1986   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -0.5839    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -2.1919   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190   -1.4918    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -0.8841   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762   -0.2046   -0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    0.5533    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    1.2603    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    1.9062    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948    1.5367   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    0.7178   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117    1.0476    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    3.9380   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    3.1635   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095    3.5414   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401   -2.6657    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -2.9933   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -1.5017    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821   -0.9078   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -0.3100   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    0.6873    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    1.0875   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147    2.3380    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167    0.9151    1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6537958

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
289
118
90
316
314
346
309
237
223
357
106
174
359
166
244
160
327
179
113
186
362
64
344
26
108
279
348
96
266
210
347
264
163
329
331
228
27
114
172
95
350
156
354
293
345
140
325
277
234
292
187
107
37
320
165
282
135
351
367
303
65
131
168
38
295
34
253
278
238
317
246
115
7
340
29
321
128
322
305
170
259
152
349
19
69
312
111
109
368
265
307
6
194
157
125
105
200
178
176
230
205
239
145
286
119
75
287
13
355
33
91
254
256
274
138
198
147
10
240
315
262
169
212
352
371
353
148
297
328
144
207
249
258
261
43
285
319
45
142
161
283
370
185
243
183
366
201
2
206
102
101
42
369
171
133
296
93
219
233
334
248
291
284
21
324
267
47
175
360
28
51
121
124
364
313
338
146
149
218
241
301
337
226
330
222
268
199
24
326
299
341
88
269
98
177
208
184
139
182
18
214
311
100
79
217
49
3
270
122
211
137
339
204
333
365
30
281
252
306
236
192
260
141
56
84
32
302
87
257
112
224
126
76
231
203
110
41
308
221
23
280
173
193
336
143
225
54
220
40
273
180
162
5
71
46
127
35
36
74
70
130
323
11
116
159
213
232
44
332
155
342
60
78
245
216
158
300
335
66
53
77
251
104
215
134
356
132
59
97
154
190
358
275
55
363
167
86
58
150
39
117
288
83
247
271
72
50
235
129
250
227
99
14
164
209
202
92
89
17
120
188
15
189
82
12
361
242
73
63
80
31
290
229
22
298
68
103
4
272
310
57
61
81
9
16
67
62
8
196
318
20
52
294
263
136
48
25
191
195
85
304
151
123
255
94
276
153
197
181
343

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 -0.15
11 -0.29
12 0.14
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
4 0.06
6 0.66
7 0.42
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
1 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0063C2E600000076

>  <PUBCHEM_MMFF94_ENERGY>
14.0754

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18049721819647482373
13764800 53 18261684683502347185
15775835 57 18273778250345382162
17846911 113 18408884048944055699
20304884 271 18050853208649071245
20388701 513 18410856607280250716
20605781 55 18194116313746826165
20621476 13 17399505732959451996
20767249 271 18341889684725275536
21524375 3 17831019027176670197
220403 375 18045774581609583309
22959321 54 18265607698135758565
23402539 116 17985253321015813294
2748010 2 18267033760100088086
305870 269 18334570197090995386
43658 37 17904751194646567397
526903 126 18268702827605328009
8050 44 18269270171046211292

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.92
2.88
0.94
5.47
1.6
0.1
3.08
1.14
-1.85
-0.24
0.01
-0.1
0.98

>  <PUBCHEM_SHAPE_SELFOVERLAP>
438.858

>  <PUBCHEM_SHAPE_VOLUME>
147.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
