576263
 OpenBabel05082101313D

 33 33  0  0  1  0  0  0  0  0999 V2000
   -0.8675    1.8876    0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    0.1394    1.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    1.7016   -0.3545 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4386    2.3529    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045    0.1878   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    2.1158   -1.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752   -0.3792    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -0.5760   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742    0.4055    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -0.9719   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879    0.7623    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -1.7677    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710   -1.9645   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421   -2.5604    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168   -1.3332   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742    2.0837   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    3.4404    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    2.1676    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.1925   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    1.6083   -2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    1.9408   -2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    0.2313    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302   -0.1576   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    0.4485    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254    1.1648   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546   -0.9838   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -1.7345    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.2316    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -2.5825   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -3.6414    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195   -2.3198   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084   -1.3617    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933   -0.6062   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  1  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
576263

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
11 0.66
12 -0.15
13 -0.15
14 -0.15
2 -0.57
22 0.15
23 0.15
28 0.15
29 0.15
3 0.14
30 0.15
4 0.28
5 -0.14
7 -0.15
8 -0.15
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 2 acceptor
1 6 hydrophobe
6 5 7 8 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0008CB0700000086

>  <PUBCHEM_MMFF94_ENERGY>
32.2629

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 18129662036009842803
12138202 97 16891449954321493974
14181834 199 18187649123827936324
14817 1 8927081995806068966
15757776 16 18270118045066943757
15852999 172 17533778466536046241
16945 1 17967827075601638488
17834072 14 18196067994304595287
19930374 2 17326324425009616078
20473742 2 17604978385759222638
20559304 39 18343018930190173703
20645477 70 18337949104050611879
20871998 184 17039249618446313480
22889148 1 16741424920873140148
23388829 49 18411421687384443944
23419403 2 17833785552682147272
23532345 88 18260548926788108781
257057 1 18192140508352038930
2748010 2 16899072863983635405
4175511 335 18264488562797048229
6338986 31 18265609884136942523
81228 2 17612038070669501784

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.36
2.89
1.36
5.64
0.1
0.15
-2.14
0.31
-1.45
0.4
-0.27
0.29
-0.95

>  <PUBCHEM_SHAPE_SELFOVERLAP>
600.789

>  <PUBCHEM_SHAPE_VOLUME>
173.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
