445070
  -OEChem-06042102423D

 42 41  0     0  0  0  0  0  0999 V2000
    3.3039   -2.8119    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -0.4163    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    1.9386   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    0.7735    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    1.7948   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -0.0984    1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.8252   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    0.4556   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034    1.9502    1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    0.2856    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244   -0.5181   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.1917   -1.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -0.4755    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -1.8228    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164   -0.0644   -1.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601   -2.0078   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111   -1.2307    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -0.7991    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    1.9297   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    2.9178   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    2.5959   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    1.9337    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824   -0.9619    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    0.7129    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848   -0.0556   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325    2.6417    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.6010    2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    2.5184    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    1.3535    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -0.3843   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    1.1339   -2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173   -0.3323   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221   -0.2402    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434   -1.9075    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -2.0594   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8711   -0.3570   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729    1.0240   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439   -0.5100   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145   -2.5239   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1866   -2.3303   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -2.3629    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -2.6700    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 42  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
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  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 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445070

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.29
11 -0.28
12 0.14
13 -0.29
14 0.42
15 0.14
16 0.14
2 0.14
25 0.15
29 0.15
3 0.14
33 0.15
4 -0.28
42 0.4
5 0.14
6 0.14
7 -0.29
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 9 hydrophobe
3 11 15 16 hydrophobe
4 2 4 6 10 hydrophobe
4 3 5 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006CA8E00000014

> <PUBCHEM_MMFF94_ENERGY>
17.44

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.566

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18202007603552398747
10498660 4 14056990672508956911
10730089 88 17241044288856474055
11045977 3 12679469694091681717
11118852 30 17846498102049358518
11796584 16 17988926703997110167
12173636 292 12396588502017719753
12410352 35 18202279216888948679
12916748 109 14418424329446119785
13083527 12 15912748601150855729
13237642 15 13470684858466853383
13549 16 17749105608323126153
14026960 21 11743836937203894674
14123260 362 12035450545088995693
1420 369 17274832384484072847
14251739 40 18408884057286447574
14251757 17 17024017177449434799
15239154 128 12035722145883171591
15342816 4 18130793386087622916
1798214 20 18413668028162859775
18186145 218 16298111985841012425
200 152 18341897385174408400
20621476 91 14548433861469126183
20626108 58 17203322360174543313
20645477 70 17968106338780688904
20671657 53 18409171021315868653
21069387 34 18408328791071378681
21250096 35 18202560683301831899
21503847 285 9078849488669459674
22959321 60 13470409941778583849
23253445 4 12391509819686715327
23532345 42 16056881346657313344
23557571 272 16127549067845832161
23559900 14 18334575797723100752
23596394 208 17894627088956103779
251288 83 15841549699765940128
31174 14 13470412132665663092
312425 83 17095245847094228294
32948 21 15647049335549500026
339767 52 18342727512322305966
4990 188 17385998503246812785
5161694 15 17095527304906523187
5281201 14 16877952658505188237
573450 72 17561089085845586345
59682541 52 18188750800710443991
76465 3 18060414711950871265
960060 61 18113340816650593414
9882013 296 13901907834117673165

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
10.01
2.27
1.72
4.21
0.79
-0.31
5.61
-3.74
-1.82
0.55
0.72
-0.27
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.197

> <PUBCHEM_SHAPE_VOLUME>
201.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
