8163
-OEChem-09042105363D
34 33 0 0 0 0 0 0 0999 V2000
4.7274 -1.3439 -0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7231 0.4266 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3922 -0.3302 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9856 -0.4409 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8326 0.5867 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2796 0.3682 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1305 -0.2269 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5040 -0.5476 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3723 0.6605 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7955 0.2517 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6790 -0.1149 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9380 0.7107 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 1.0980 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7273 1.0704 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3606 -0.9481 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3522 -1.0184 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0120 -1.0553 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9226 -1.1336 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8315 1.2364 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7794 1.2368 -0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2561 0.9818 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3512 1.0547 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1141 -0.8971 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1913 -0.8689 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4475 -1.2171 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5199 -1.1776 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3282 1.2829 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4027 1.3204 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8980 0.9071 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8259 0.8711 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6576 -0.4222 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9457 1.2998 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8116 0.0529 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9865 1.3694 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
8163
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
111
9
95
118
146
306
178
20
201
175
279
3
192
165
64
154
191
94
205
34
204
134
298
229
293
63
243
150
235
176
36
13
122
105
129
255
301
231
17
2
296
79
221
250
62
291
77
269
309
16
14
256
167
284
75
5
173
213
59
153
304
44
308
88
286
121
43
124
143
11
265
262
109
193
6
177
110
57
258
70
47
32
196
174
252
302
8
67
198
172
257
30
160
218
234
93
206
80
50
19
299
96
97
55
194
22
10
148
68
215
307
51
33
156
116
12
145
300
186
268
289
264
130
106
305
239
119
222
292
125
267
35
127
138
60
41
86
283
26
253
74
89
164
290
90
117
212
282
190
238
108
295
15
31
56
38
147
58
197
85
230
45
72
53
139
232
271
135
254
181
249
54
220
200
23
261
113
7
101
159
185
114
137
69
273
92
303
182
151
246
149
73
224
274
217
107
275
76
294
240
4
278
166
244
18
66
188
131
140
65
61
227
223
297
157
180
21
260
99
248
163
84
48
189
83
277
272
39
184
179
208
102
103
288
187
28
87
263
183
285
207
24
287
219
104
158
214
91
266
126
211
71
46
281
155
49
81
52
241
170
270
128
237
203
78
228
216
136
161
29
209
123
169
202
162
226
280
168
133
98
132
276
115
245
233
247
142
195
141
225
112
82
27
42
37
251
236
40
199
25
171
210
152
259
242
120
100
144
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.45
12 0.06
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 10 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>
00001FE300000001
> <PUBCHEM_MMFF94_ENERGY>
-0.0549
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18335421279784269329
12714333 28 16515401876147778353
12815109 37 18410856568235005413
13533116 47 17775005644382662926
14123238 8 17561366179538903816
1420 363 17894917330229830931
14251718 22 18260829310653111427
14251764 46 18411417314870203904
15242439 84 17967253113267485921
17834072 33 18272368693555015558
17834076 25 18410292518769962817
187816 3 16988846085705313499
20621476 8 18188490177836611637
20645477 70 18339362960061082718
20767249 13 16630808811485606697
20767249 213 7997966877744401055
220451 1 17561365092949322455
23218964 4 18411698777531698877
23402539 116 17989201556360954093
23521765 1 18342176673986261577
42788 4 18410012134783614561
4463277 17 18410011035562377473
57483677 66 18412260644853109999
8209 1 18411418418993375069
> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
17.38
0.92
0.62
7.53
0.11
0
-0.19
-1.19
-0.62
-0.01
0.04
-0.01
0.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
431.303
> <PUBCHEM_SHAPE_VOLUME>
156.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$