74008
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -0.3378    1.0250    0.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621   -1.1924   -0.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012    1.0826   -1.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397   -0.3306    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418    1.1825    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -0.7891   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690    1.6459    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -2.2990   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    0.7889   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.1477   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    0.6911    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -0.4149    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890   -1.5375    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -0.6125    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -0.8443    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    1.4519    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    1.6955    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582   -0.3059   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569   -0.5230   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344    2.7272    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    1.4772   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -2.8082   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729   -2.6388    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -2.6054   -1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656    1.7398    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473   -0.3961    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -2.5981    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74008

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.05
11 -0.15
12 -0.15
13 -0.01
2 -0.28
25 0.15
26 0.15
27 0.15
3 -0.57
7 0.28
9 0.81

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
000121180000006E

>  <PUBCHEM_MMFF94_ENERGY>
16.6093

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18408318873991853320
12251169 10 18201163156725761881
12500047 106 18195522597693115369
12932764 1 18337966596740303848
13294875 104 15469769311915360689
13549 16 11602810281680569208
17834072 14 18340752841241632789
20361792 2 17240772756565587924
20442098 301 18339362963627764042
20653085 51 9295283975677513036
20671657 53 17095239245898142965
22802520 49 12685101396933568149
22926399 65 11674870104569185839
232386 152 18342186587013335117
23402539 116 16805886187344839724
23590187 214 18342173409906153264
25 1 11095889284842653900
3086196 2 18131067151967153057
58143232 49 18340203102375700383
81228 2 16734103423373805900
85463 6 17703214239474661455
9882013 296 16845288388536799935

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.9
1.94
1.08
0.28
0.65
0.23
3.19
-1.34
-1.35
0.13
-0.28
-0.25
-0.78

>  <PUBCHEM_SHAPE_SELFOVERLAP>
500.509

>  <PUBCHEM_SHAPE_VOLUME>
148.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
