11586787
 OpenBabel05082101313D

 43 43  0  0  1  0  0  0  0  0999 V2000
    0.3972    0.8204   -0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346   -1.2146    0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525    1.0868    0.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140   -0.8097    0.2996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7647    0.1536   -0.7754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6046   -0.2897    0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    2.0337   -0.0472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7903    1.1973   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343    1.2071    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -2.1981   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397    2.7240   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -2.7241   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -3.1629    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    0.0075    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    0.8655    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.2334    0.3263 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1796    0.0699   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -0.9134    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -0.3280   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -0.8036    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785   -0.4958    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    2.8267    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131    0.6870   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    1.8812   -1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    1.5291    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    1.3955    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -2.1290   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879    3.3266   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288    1.9932   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958    3.3920    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110   -3.1121   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -3.6208   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562   -2.1015   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -3.1775    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944   -4.1836    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325   -2.9145    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    1.0275    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    1.8530    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -0.7384    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    1.0363   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -0.6136   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866   -0.3217   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8112    0.6615    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 43  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 18  1  1  0  0  0
  5  8  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  1  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  1  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11586787

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
14 0.66
15 0.06
16 0.28
2 -0.57
3 -0.68
43 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 3 donor
3 10 12 13 hydrophobe
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
00B0CCE30000010F

>  <PUBCHEM_MMFF94_ENERGY>
48.7683

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
11357001 24 18263083369688549723
12173636 292 18338796706491678053
12500047 106 18411694370684503560
13004483 165 17979346783495898859
13024252 1 14996274825871194933
13140716 1 18048320238775038315
13380535 21 18410300172824034814
14123255 52 18340201882494406784
14178342 30 18335126631768465250
14817 1 7828634665458661135
15309172 13 18337956675481797209
16945 1 18262529181578954339
17093844 174 18271796948637512440
1741750 31 18341046333278446328
18186145 218 18059582377923389616
20510252 161 18199467838729003370
20524608 308 18411980277756136279
20602899 9 15913319187302623311
20645477 56 18343586269695117136
20871998 184 18340212993706618407
21524375 3 18196080058788614935
21731228 192 18338521837390589041
22112679 90 17903943362742266895
22943178 12 18060143176119158238
23402539 116 18270958068172886943
23419403 2 16983826763511257463
23557571 272 18342182210869272764
23598291 2 17822866393412311300
25 1 18057043506089078037
257057 1 17691401232432227439
27216 239 18335139803858512865
2748010 2 18047211673672602831
312423 11 17896324795529308444
5104073 3 18338504340516888680
5706482 22 18411415086130311049
6049 1 17916310605328476056
633830 44 17771630049016723101
81228 2 18264762341044716359
81539 233 18047465622146027837
84936 182 17767395782446194441

>  <PUBCHEM_SHAPE_MULTIPOLES>
332.24
7.09
3.12
1.15
9.85
1.99
0.06
-4.35
-0.84
-3.67
0.19
-0.09
-0.03
0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
653.535

>  <PUBCHEM_SHAPE_VOLUME>
197.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
