5280341
  -OEChem-10271504373D

 44 43  0     1  0  0  0  0  0999 V2000
   -5.2610    2.3324   -1.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -0.6682    0.7025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1997   -0.4439    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703    0.1835   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694   -0.6604   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -0.4553    2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -0.4466   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4382    1.6926   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -1.3598   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458   -0.9469   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690   -0.5561    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -2.8112   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -0.2420    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    0.9629    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3970    1.2068    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    2.2121    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204   -1.7198    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -1.1314    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    0.5684    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6277   -0.0864   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3499   -0.0836   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369   -1.6595   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258    0.0486   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391   -1.1708    2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    0.5505    2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2246   -0.6056    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    0.5811   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698    2.0130    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084    2.0241   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -1.7644   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   -0.1026   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123    0.2703    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -1.3893    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -3.4394   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -3.0540   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -3.0882    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   -1.1145    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1596    3.2909   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7363    1.8633    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9646    0.2728    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6378    1.6765   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136    2.0342    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003    2.7836    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064    2.8442   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  2  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280341

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.14
11 0.14
12 0.14
13 -0.29
14 -0.28
15 0.14
16 0.14
27 0.15
37 0.15
38 0.4
5 0.14
7 -0.29
8 0.28
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 6 hydrophobe
3 14 15 16 hydrophobe
4 9 10 11 13 hydrophobe
5 2 3 4 5 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050925500000001

> <PUBCHEM_MMFF94_ENERGY>
16.0729

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.529

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18343580737909069735
100836 57 18059299854937638058
10354089 29 18336828684611339472
10670039 82 16845301522842385736
10763959 59 18410860945492833460
12403259 118 17968101953387062245
12523318 42 17604441794373759403
12596602 18 17385724724946786992
12633257 1 16008752428480002950
12769317 202 18202556263828087176
13631057 29 17845643898074942055
13740256 8 8934997083608937318
14123255 352 18411980252054910761
14123256 34 11386360405894657632
14178342 30 17095537166906205467
1420 369 12107778597655003560
14251764 38 18409172082262974749
14455015 7 8214137469414314565
15188451 53 16299236868420913683
17834072 32 18342173388552681428
193927 3 11891330920227540050
19784866 170 18335422339686474533
20281389 69 18343580776737809768
20374829 77 9295296031940843806
204376 136 18343867731418076447
20621476 66 18270964665427302208
20871999 31 14117795834035074207
21354914 55 18343581850078680934
21713013 43 11743831439983521611
23402655 69 16989129764290384278
23503953 91 16515975791469230727
23559900 14 18194966227735339775
2838139 119 16630531734787581256
3004659 81 11024109850367234508
312425 54 16805317769507921160
314194 84 12179846121599213008
351380 3 12612750224780295360
46194498 28 12391210730458547010
465052 167 11314309421732075536
474 4 18130791182959505382
4990 188 11959729356642817950
5104073 3 18187653440576232179
56616090 284 11095887081313395846
59682541 52 16128106546601515436
90127 26 18337398149265550055

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
14.21
2.3
1.23
5.69
0.15
0.45
10.44
2.24
-0.01
-0.56
-1.6
-0.08
1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
599.282

> <PUBCHEM_SHAPE_VOLUME>
204.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
