26176661
-OEChem-12282200403D
27 26 0 1 0 0 0 0 0999 V2000
-1.6705 2.1110 -0.8419 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0194 -0.5773 -0.1039 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7458 0.8911 0.3434 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4620 0.8160 0.4370 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7982 0.1029 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3344 -0.1620 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3918 -0.7097 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0665 0.4220 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7219 -1.3361 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3315 -0.2058 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2155 -1.3520 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1786 1.3421 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6503 -0.5690 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5354 0.8464 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3993 -1.0474 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4552 -0.5462 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6998 -1.5061 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5539 -0.0768 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2220 0.7324 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2041 1.2872 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4538 -0.5673 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6005 -2.0085 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1288 -1.9171 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5799 2.8388 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0457 -2.1957 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2625 -1.0465 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0158 -1.6391 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 24 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
26176661
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
102
112
287
18
78
119
168
99
273
291
199
251
198
316
159
147
39
305
143
267
56
151
221
274
185
214
258
270
120
197
130
145
79
101
254
190
146
283
196
308
134
249
13
259
285
29
32
89
260
244
173
226
82
243
155
113
263
5
176
277
23
186
70
11
238
149
77
28
211
209
94
52
88
315
292
237
167
268
297
9
216
15
286
294
14
298
25
304
266
46
295
108
210
158
250
71
26
174
215
157
76
80
128
201
262
179
255
247
63
98
133
195
75
21
74
59
62
284
144
253
153
178
246
191
103
213
232
309
204
140
310
72
192
224
293
206
123
27
276
234
68
12
154
245
228
165
156
160
183
222
194
203
44
115
84
125
279
223
45
303
264
219
202
269
19
40
281
106
34
81
92
302
49
317
217
212
208
271
87
166
278
90
107
117
38
175
207
41
116
33
3
280
58
109
96
261
231
118
200
16
111
129
288
136
8
282
2
182
148
137
290
177
7
218
131
47
307
306
275
97
22
141
122
121
242
85
24
241
220
171
127
93
152
57
227
181
126
31
10
252
161
48
205
61
257
170
91
50
189
225
235
73
300
172
95
180
51
110
163
20
35
53
289
124
314
64
54
69
301
37
135
230
184
188
83
187
43
169
65
104
42
272
100
296
248
229
193
139
114
66
239
36
17
240
265
313
312
150
256
138
4
60
55
299
142
6
236
30
311
86
164
67
132
233
162
105
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.41
10 0.66
11 0.06
2 -0.43
24 0.18
3 -0.57
4 0.23
8 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 9 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
018F6C9500000001
> <PUBCHEM_MMFF94_ENERGY>
10.5473
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11891333157742009962
11987891 38 18201442445733001734
12032990 46 18343304743062507314
12916754 54 18342179938377703936
12932764 1 18189338974531702592
14325111 11 18341332206375469104
14943859 89 8070032164316669517
177051 138 18413673500109385366
187816 3 17313101969289515795
1986462 14 18337394820829192212
20112054 13 10952055554568855763
20211469 26 18343021103612216059
20671657 53 17458341961618009461
20871999 31 18040704862933686541
22485316 2 18343580750582870915
23402539 116 18114176424018017623
23557571 272 18339367365927200533
2871803 45 18335415755618089295
3248919 1 16371017256410337328
58051976 100 18267021661203640911
> <PUBCHEM_SHAPE_MULTIPOLES>
218.49
9.07
1.66
0.8
2.98
0.63
-0.03
-4.61
-0.59
-0.94
-0.42
-0.25
0.13
0.41
> <PUBCHEM_SHAPE_SELFOVERLAP>
388.597
> <PUBCHEM_SHAPE_VOLUME>
143.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$