61406
 OpenBabel05082101303D

 43 43  0  0  0  0  0  0  0  0999 V2000
   -3.4965    0.8986   -0.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530   -1.3049   -0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305   -0.2542   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849   -0.7425   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766    1.0618    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -1.3209    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514    0.3277   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    2.1288    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6895    1.6368    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573   -1.1172   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -2.1677    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172   -1.9793   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -0.6206    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179   -0.4198   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868    1.2415   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191    0.8950    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2436    1.7369    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -0.0684   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948   -1.6424   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580   -1.0240    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    0.8908    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567    1.4501    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223   -2.3140    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186   -1.3279    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820   -0.0315   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6757    0.5055   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766    2.4114   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    3.0312    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047    1.4917    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480    2.3998   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319   -0.1163    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -1.1658   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -3.1715    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -2.1089    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -2.0957   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481   -2.7787    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    0.1806   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087   -0.4930    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9676    0.7196   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834    2.3156   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2868   -0.0843   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0134    1.4333    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320    2.7357    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  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  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  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 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  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 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61406

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
13 0.06
14 0.66
15 0.42
16 -0.29
17 -0.3
2 -0.57
41 0.15
42 0.15
43 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 17 hydrophobe
1 2 acceptor
5 6 10 11 12 13 hydrophobe
6 3 4 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0000EFDE00000146

>  <PUBCHEM_MMFF94_ENERGY>
16.5398

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18333734606581192798
10354089 29 17167866348467966526
10378564 45 18202291286506387566
11595378 159 16515950489616728900
12555020 224 10807639075059756205
12596602 18 13984664732750692197
12633257 1 15140966179008582646
13167372 99 18341332201922337376
13402501 40 18408601465686986932
13955234 65 18043247929591076691
14123255 352 18409165519436070518
14123256 34 9871468754862801597
14251732 16 18335704962337597891
14251764 75 18335707182065666928
14528608 73 18341325664829177511
15183329 4 18273498948727716040
15188451 53 13262689153583549177
15196674 1 18410291436496271990
15501527 16 18407760335281100727
15778101 99 18412548708673480723
17834072 32 18410574006658144046
17857418 61 8070020069688939505
17870717 6 13758068594144717413
17959699 21 18339078293643628578
20281389 69 18186799154189989965
20526848 3 18408890646008839980
20621476 91 16950867868283230985
20645477 56 18260267417699839199
21033648 29 18339356478517089976
212847 35 18334292063904458274
21315763 87 11674885510690931236
21315764 119 16056886788570911741
21637258 2 9511457797363357927
21774942 28 17632300017418294488
22289505 5 18272653455083768244
23272321 79 18409166615333245303
23402655 69 18201716258361332326
23590187 135 10519989257646747406
270888 7 18410572907246808024
2838139 119 18409720738384984269
2916195 48 18335983146425101067
293599 30 18408323284928768326
29717793 49 17275110505434145036
3014063 24 10737294567018469169
314194 84 9006761116764234263
3472631 163 18342739611387110383
4259306 186 10447925070802241787
465052 167 10665228138095234538
5104073 3 18113052735830059291
5911458 16 17631466570736087273
59682541 35 18113913658915959041
59682541 52 17489040275342774990
5969126 39 18195806504381535959

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
17.11
2.33
0.82
7.02
0.05
0
-11.55
-0.49
-0.09
0.27
0.44
-0.16
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
650.222

>  <PUBCHEM_SHAPE_VOLUME>
204.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
