74008
  -OEChem-10241505033D

 27 27  0     0  0  0  0  0  0999 V2000
   -0.0356    0.0031    0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -0.7168   -0.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -2.0344   -0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -0.2318    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964    0.4028    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8826    0.8320   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -0.6501    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2665    0.2038   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.8090    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -0.0231   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    1.3133    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    1.4873   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347    0.2229   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -0.8645    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848   -0.8829   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769    1.0430    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    1.0634   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8041    1.4713    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543    1.4767   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -1.2746   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759   -1.2858    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3885   -0.4153   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4399   -0.4245    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0357    0.9823   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    2.0883    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    2.4178   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -0.1575   -0.0242 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>
0001211800000001

> <PUBCHEM_MMFF94_ENERGY>
6.0411

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18334581269226280820
10354089 29 18260268555206646640
11287383 113 18335142016394034379
114248 4 13614239287117599817
11471102 20 18412263926139195056
12815109 37 9079115557514219965
13081056 2 18408322172680022821
13167372 99 18270685251713238041
13533116 47 16950834809028397105
14123238 8 18040154016050398909
14251718 22 17989203772653665087
14252887 29 11674871174316774816
14455015 7 11167940294985874173
17834072 33 18201996655897032455
17834072 8 18201728344868503230
17834076 25 18342457041462712097
20279233 1 17822302262427435139
20645477 70 18200315416086379679
212847 35 18410293627325537192
21652331 79 18408884031912386349
23402539 116 18131062757783099165
23402655 69 18201719569612078708
23532345 1 18409453561739562675
3545911 37 18408888434295601447
4047638 21 18334859419924457162
42 15 8214144062426445121
42788 4 18410573985742346789
449060 50 18408324376414697727
449060 62 18412826876082034401
522135 26 18410856547213836614

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
12.25
1.36
0.59
15.07
0.19
0
-3.77
-0.15
-1.05
0
0.04
-0.02
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
499.271

> <PUBCHEM_SHAPE_VOLUME>
149

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
