5353011
 OpenBabel05082101313D

 41 41  0  0  0  0  0  0  0  0999 V2000
   -1.2962    1.4083   -0.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573    2.4034    0.9799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -1.1180    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808   -1.4203    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -0.1493    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -0.1867    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    1.0459    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -0.6220   -1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -0.1042   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    2.0388   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2126    1.2345   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4031   -1.2673   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265    0.3034    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    1.4913    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2732    0.3418   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -0.8024    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1015   -0.7743   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999   -1.9185    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8648   -1.9043   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234   -2.0567    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851   -0.7292    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -1.9194   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742   -2.1220    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    0.7538    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747    1.3458    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922   -1.5476   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.8232   -1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    0.0903   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    2.3820   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840    2.9281    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799    1.4209   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    2.0618    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643    1.2584    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2553   -1.3315    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8704   -2.2218   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839   -1.1480   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616    1.2191   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8188    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306   -0.7634   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154   -2.7987    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5095   -2.7735   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5353011

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
128
338
176
203
129
209
289
249
191
211
379
255
48
380
63
105
143
155
164
130
313
183
182
64
320
186
116
236
356
276
140
345
148
221
175
127
115
291
201
101
303
120
227
373
96
229
187
375
285
234
336
27
194
32
337
118
309
240
38
146
298
300
181
98
149
262
396
395
177
110
166
225
69
85
75
390
137
268
296
353
251
346
52
369
231
359
252
362
270
290
351
327
213
125
5
30
21
207
259
119
224
170
136
280
355
324
205
228
152
318
348
349
365
295
114
131
278
156
257
378
383
254
372
301
250
55
333
265
157
33
297
272
310
202
189
342
74
344
144
299
197
302
73
158
269
358
49
133
76
15
163
160
314
107
392
165
253
212
397
218
293
44
18
26
135
331
266
104
14
286
340
117
92
188
99
111
174
384
321
184
83
284
178
112
10
172
208
277
113
151
206
316
347
91
42
260
62
87
264
6
370
45
279
68
36
376
357
190
381
200
81
71
329
78
103
22
305
16
261
232
154
363
258
17
121
80
50
242
287
195
328
292
238
391
282
41
215
311
273
283
150
223
139
341
126
65
147
246
51
37
97
162
70
304
159
308
219
35
288
350
307
106
334
220
330
7
332
377
263
315
275
326
368
354
82
387
66
210
31
214
343
173
8
58
23
217
60
20
122
89
204
226
180
4
243
167
196
192
95
281
39
77
9
94
239
141
84
371
185
56
88
389
360
319
168
46
57
247
153
306
179
235
100
161
386
317
325
12
138
28
230
132
361
216
193
222
294
61
72
233
2
382
59
53
142
171
47
123
339
134
388
323
90
29
393
366
352
86
25
256
385
198
199
364
13
274
67
312
374
11
1
102
335
169
248
24
124
43
394
237
244
241
93
271
145
40
109
322
108
34
367
245
267
19
79
54

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
10 0.42
11 0.14
12 0.14
13 0.09
14 0.63
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
24 0.15
25 0.15
3 0.14
37 0.15
38 0.15
39 0.15
4 0.14
40 0.15
41 0.15
5 -0.28
6 -0.29
7 -0.29
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 8 hydrophobe
3 9 11 12 hydrophobe
4 3 4 5 6 hydrophobe
6 13 15 16 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0051AE3300000152

>  <PUBCHEM_MMFF94_ENERGY>
45.6986

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.391

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18060127731010814147
10906281 52 18128824049621166757
10968037 39 18334293184532154927
11315181 36 18335422369725008012
11458722 120 10447931676620185422
117890 112 10881406435295413070
12011746 2 18412255143042039607
13177829 73 9583524217669887966
13288520 33 18413107264722156519
13631057 29 18409165536674104995
13911882 115 17917439704807022350
14123256 10 18333731329990423402
14251764 30 16988568983406035606
14528608 73 18259988171963798092
14787075 74 18333452054079367984
14931854 50 18040985259679258155
15183329 4 10592049033849912512
15415430 10 18409449189283442109
15880784 105 17274812619081668515
17834072 33 18334574650961076974
17844677 252 17704073980453297712
20871999 31 18040708139566640541
21236236 1 18341052934374077056
21267235 1 18336267933607690971
21365058 27 16271934860952812342
21682296 61 17917438579767982414
23035841 295 18408886209128145330
23402539 116 18408602560876844871
23559900 14 18337099176919454513
2838139 119 8502378810939825683
3009799 131 15140956270809019198
3246875 12 18193835075821758424
329604 57 18261961846310891046
4325135 7 18410012156928318900
474229 33 18411699889891792606
5104073 3 18271240513748520330
5283173 99 17677318429668667165
5312625 73 18342736369066889120
5385378 56 8790343156310782085
6430166 295 9727631709063869306
6669772 16 17835805579350838876
6913067 236 17095514107163073660
7062679 117 18408044000532928770
7495541 125 18060695096686241064
9862886 166 17095812134585437355
9996256 80 18335701603768163178

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
14.66
2.16
1
15.24
0.53
-0.07
-4.83
-2.18
-1.31
0.31
-0.45
-0.09
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
763.596

>  <PUBCHEM_SHAPE_VOLUME>
222.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
