16331
  -OEChem-10261506093D

 28 27  0     0  0  0  0  0  0999 V2000
    0.9929    0.1993    0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -1.8094    0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424    1.6246    0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    0.5097    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -0.1732   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -0.5035    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    0.3053    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543   -0.4848    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8705    0.8418   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253   -0.5862    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    0.3971   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136   -0.3206   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.1633    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686    1.1652   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149   -0.8362   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -0.7968    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954   -1.1394   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -1.1313    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    0.9520   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    0.9372    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135   -1.1168    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -1.1389   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035    1.4588   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435    1.5032    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8384    0.3310   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0294    0.4075   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399   -0.9790    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450   -0.9007   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16331

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.66
11 0.45
12 0.06
2 -0.57
3 -0.57
6 0.28
7 0.06
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00003FCB00000001

> <PUBCHEM_MMFF94_ENERGY>
5.5005

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18409735058138349100
11287383 113 16056592200905753322
11401426 45 18413669123442615828
114248 4 16845573123335652980
12815109 37 9223232944460259636
14123238 8 18410009939991931884
14251718 22 18130787884107883670
14252887 29 13840260356580134752
15501527 16 18411983585144698408
17834072 33 18131067164662144292
17834076 25 18413107273523068220
187816 3 16989128664367286946
200 152 12535351194727993718
20281389 69 18259700108454975572
20605781 2 18342176674255241464
20645477 56 18342738541597413838
20645477 70 17274551923394243334
20767249 13 7853854979486906457
20767249 213 18187365458523483892
20828058 44 11025800894396714945
21119208 17 15769773559124332808
23402539 116 18273208707801739108
23402655 69 17917428692172835964
26918003 58 12324241667675523925
2916195 48 18343576365490132576
366044 4 18410292523234183490
42788 4 18411138039407378668

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
12.78
1.17
0.59
6.1
0.06
0
-3.49
0.38
-0.45
-0.01
0.02
0
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.854

> <PUBCHEM_SHAPE_VOLUME>
144.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
