61384
 OpenBabel05082101303D

 36 36  0  0  0  0  0  0  0  0999 V2000
    1.2023   -1.7702    0.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -2.5319   -1.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -1.0713    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -1.0928   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -2.1875   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    0.0543    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    0.3018    1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -2.1870   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600   -1.1148    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740    0.0657    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512    1.1482    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    2.1617    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.8971   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837    2.9440    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478    1.6796   -1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    2.7031   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991   -0.1047   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -1.1423    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -2.0514    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922   -1.0148   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -2.0688   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -3.1675   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988   -0.0368    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507    1.0129    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898    0.7865    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.2405    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145   -1.1485    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -1.6807    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1845    0.1911   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378   -0.8676    0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469    0.8927    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470    2.3579    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351    0.1545   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    3.7408    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391    1.5003   -2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    3.3136   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61384

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
198
115
55
156
11
81
300
290
16
328
229
189
100
28
158
101
46
272
276
91
309
241
9
319
163
52
36
385
234
372
323
49
68
62
103
308
195
254
341
30
348
114
14
312
169
102
246
123
32
45
154
183
199
94
108
170
245
175
64
12
221
259
321
106
53
184
287
44
98
188
248
331
220
280
140
371
366
41
161
242
104
278
83
22
381
186
270
311
17
132
10
97
121
389
255
176
283
350
315
226
384
171
362
109
27
13
4
399
387
57
314
143
119
232
211
145
139
374
313
19
75
401
368
394
349
177
268
5
379
297
174
58
8
51
233
26
197
59
48
159
244
249
239
66
202
271
67
185
400
178
294
318
201
269
402
152
35
149
253
218
205
320
217
252
21
267
180
237
409
155
354
355
134
150
90
352
296
47
325
275
338
256
151
204
361
23
78
339
307
192
274
337
228
105
377
200
20
142
298
172
212
167
92
266
122
356
7
370
80
223
137
29
69
157
324
173
243
388
230
40
74
383
378
3
136
190
38
380
364
127
251
360
182
224
112
153
405
214
164
373
357
347
293
208
322
196
126
281
118
247
367
240
77
61
147
209
304
86
73
60
235
117
393
258
231
160
206
120
404
363
210
95
82
125
265
302
262
193
79
148
130
39
215
292
326
99
146
2
398
194
277
116
359
327
84
376
390
286
305
336
289
6
295
306
113
340
329
124
187
408
111
96
334
345
303
70
191
144
317
342
24
54
273
85
63
207
236
310
279
76
216
89
238
332
50
141
56
222
42
179
227
264
358
375
316
335
219
343
88
107
34
282
407
15
291
261
260
250
397
299
131
18
72
365
395
110
353
138
25
330
162
382
346
351
133
93
333
213
392
406
65
43
128
386
369
396
203
257
284
71
135
301
33
391
344
87
168
288
263
225
129
403
31
166
165
285
37
181

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
5 0.06
7 0.14
8 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
4 3 4 5 6 hydrophobe
6 11 12 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0000EFC800000073

>  <PUBCHEM_MMFF94_ENERGY>
29.382

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18260545675202700480
104564 63 18266178331479691116
11086676 242 18189035577936320864
128993 33 17614015396540409045
13132413 78 17905317782537268144
14251711 518 17039790036911512303
14817 1 10732723870973871072
17093844 170 17684918112591004237
17357779 13 18051963732583433679
17357990 137 18121496018684179931
20233049 118 18339933730353273957
20388701 513 18121769548066429690
20511035 2 18047748496907504714
20559304 39 18411425037754308161
21160774 45 17112989465100503132
21452121 99 17251165121517587262
21524375 3 17758966204552288335
23419403 2 17414708770773194094
2748010 2 17765693751373067986
3060560 45 18201162138960898687
430814 3 16957039627916354764
5283268 108 18262807238015028593
5939293 188 18410291458129461505
81228 2 17758972423812600115

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
4.98
3.55
1.42
9.19
0.45
0.15
-0.34
-1.58
-1.58
0.99
-0.89
0.28
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
631.973

>  <PUBCHEM_SHAPE_VOLUME>
187.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
