61206
 OpenBabel05082101303D

 49 48  0  0  0  0  0  0  0  0999 V2000
   -2.6664   -2.4097    0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    2.6157    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    2.6236    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830   -0.8612    1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408    0.5508    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883    1.8776   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    1.2419    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -0.8972    1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    0.5680   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997   -0.3601   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.1624    2.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462    2.6999   -1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497   -1.0505   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815   -0.3027    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985   -0.9258   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -1.9006    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875   -0.1476   -2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898   -2.3895   -1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961   -2.0952    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    2.1849    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551    3.6518    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    3.0958   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    3.2630    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -1.4062    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615   -1.4014    2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    0.7507   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -1.9317    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -0.3465    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002    0.0982    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660    0.1530   -2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496   -1.1135   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    2.1038    2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    0.4742    3.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    1.3428    3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    3.0968   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263    2.1470   -2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986    3.5447   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823   -1.7029   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995   -0.2952   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710    0.7695    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463   -0.5477   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -0.2175   -3.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327    0.9145   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -2.5274   -2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   -2.9224   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401   -2.8658   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7563   -2.5334    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770   -2.7727    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -1.1324    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  3  0  0  0
  5 11  1  0  0  0  0
  6  9  2  3  0  0  0
  6 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61206

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
23
19
131
123
294
426
311
242
71
106
58
248
196
29
413
35
181
322
278
280
252
70
173
367
270
254
129
401
423
119
230
274
139
404
197
427
188
50
77
117
302
190
140
221
376
245
211
255
94
422
395
105
417
337
305
224
194
63
238
96
43
385
359
340
12
303
198
183
244
213
419
45
317
235
89
69
151
361
418
73
425
227
83
326
360
350
101
416
381
282
162
2
42
247
306
108
299
147
225
51
325
82
184
332
206
283
371
158
116
90
241
39
295
91
364
273
146
27
67
355
328
353
92
258
25
354
351
369
88
297
384
392
33
68
310
308
291
53
163
164
414
57
406
32
231
415
95
329
398
191
400
389
383
261
170
391
8
296
352
125
26
85
149
65
75
202
402
387
156
171
97
301
315
31
263
374
192
373
111
138
16
386
394
103
408
363
271
226
331
87
126
36
377
201
55
178
356
154
276
421
345
165
167
334
186
102
18
185
223
115
292
59
309
424
24
218
319
229
169
204
5
324
342
93
275
30
79
293
189
287
285
207
157
148
98
358
128
366
239
222
286
124
396
268
320
38
410
269
336
40
180
145
264
288
348
166
382
159
236
113
141
215
232
37
112
267
118
168
420
234
407
233
256
209
193
372
259
249
405
61
393
339
1
321
179
187
251
349
47
153
403
80
300
177
357
81
279
46
137
304
48
347
205
217
253
379
143
243
208
72
214
13
200
107
228
370
219
176
330
277
133
411
390
11
380
298
120
44
284
257
409
237
41
22
175
265
10
203
9
144
312
199
182
314
152
155
127
323
412
20
136
212
397
378
6
17
313
290
289
272
172
250
4
64
54
266
316
365
150
281
34
104
15
195
307
335
56
216
122
362
121
344
60
76
338
260
99
262
109
346
375
74
220
21
134
28
3
49
142
318
135
114
62
132
327
86
343
368
246
14
130
66
210
240
388
78
7
84
52
399
333
160
100
174
110
341
161

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.14
11 0.14
12 0.14
13 0.06
14 -0.29
15 -0.28
16 0.45
17 0.14
18 0.14
19 0.06
2 0.14
26 0.15
29 0.15
3 0.14
4 0.14
40 0.15
5 -0.28
6 -0.28
7 -0.29
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 12 hydrophobe
3 15 17 18 hydrophobe
4 2 3 6 7 hydrophobe
4 4 5 8 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
0000EF1600000083

>  <PUBCHEM_MMFF94_ENERGY>
19.3634

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.461

>  <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 14760175465330048465
107951 10 17766843819008508445
11140007 195 17489038127331878491
12714826 92 18411412886991134325
12841375 5 18122625217337279337
13103583 49 15338844170105212598
13135754 10 18201173057078917153
13533116 47 16915930971825339775
14251740 57 17983015845519472395
14251757 5 18262800662203814181
14251764 30 18341624736429935215
14681488 357 17465396600406329475
15664445 248 17679019554630197077
19752476 56 11459794618159978999
19766037 51 18335411404979300619
20429585 67 17970367003048462448
21095088 737 16733280026787593052
21427221 339 12823291308510696540
21591331 117 18265072339115517827
23557571 272 18340470185112369448
312425 83 17898021135744108550
445580 182 10735313122732542894
4921388 177 18196937673589979028
5283178 26 17775011210211957607
5352402 22 17060333041808747366
574716 61 16732981994427113303
7987 15 18272642467729392921

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.14
9.66
3.26
2.36
1.05
0.83
0.38
-8.43
-3.34
-2.75
-0.22
1.61
0.38
2.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
729.024

>  <PUBCHEM_SHAPE_VOLUME>
238.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
