47354
-OEChem-12292200203D
47 49 0 1 0 0 0 0 0999 V2000
5.9282 0.2460 -1.1974 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.1360 -0.6713 1.8295 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.7686 -0.5405 -0.3463 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9773 -1.0251 -0.8310 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2060 -0.5827 -0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0040 -3.2091 -2.4350 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8825 2.1463 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3246 1.8858 -0.0200 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2461 1.2261 -0.8185 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3524 1.5778 1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2664 3.4546 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1395 1.0588 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0547 -0.2393 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2241 0.3333 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4892 -1.9373 -0.1822 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9206 -2.1249 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7832 -2.6468 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9158 -1.2549 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2443 -3.1708 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2347 -1.4309 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5629 -3.3468 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5581 -2.4769 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9296 0.7742 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3255 1.3269 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2654 1.5414 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0478 2.6937 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9876 2.9083 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3788 3.4843 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8687 2.6972 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1212 1.5829 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2575 1.5313 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6197 2.2267 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6972 0.5687 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4132 4.1891 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1898 3.3406 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7003 3.8727 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8676 1.0680 1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1559 -2.3056 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6663 -0.4629 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4793 -3.8570 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8150 -4.1612 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5837 -2.6189 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0785 0.7374 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7389 1.0941 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5768 3.1431 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2451 3.5240 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1626 4.5486 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 13 2 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
6 17 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
12 37 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
47354
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
262
214
134
170
184
2
234
168
148
199
284
185
18
27
238
109
293
248
224
249
163
132
257
93
294
188
44
104
226
276
98
174
81
213
64
173
182
131
23
225
237
231
212
172
261
128
285
69
24
186
61
216
247
280
68
42
167
80
255
19
57
190
13
53
256
102
241
200
119
267
114
269
229
288
9
52
83
282
113
235
260
141
175
251
215
158
105
181
243
162
222
210
88
99
207
16
79
91
292
11
179
70
283
198
84
221
95
232
165
258
126
277
66
160
152
135
275
55
253
36
75
62
107
3
287
115
195
14
138
254
20
187
153
45
270
63
110
272
127
8
12
259
49
140
38
122
43
250
157
145
120
278
180
240
29
103
39
246
74
183
65
116
228
286
7
154
96
194
169
37
17
144
21
204
268
118
263
209
279
26
265
97
33
149
46
60
101
133
159
220
264
171
124
273
71
230
59
151
5
252
31
290
208
58
166
142
56
30
40
189
193
125
22
35
147
92
121
47
72
89
123
271
32
155
161
67
205
196
150
146
176
4
242
266
219
112
111
129
28
156
197
291
217
245
130
164
48
143
201
86
90
76
117
178
106
100
85
41
6
274
202
233
281
211
137
78
94
177
15
77
203
206
227
191
34
244
50
192
25
236
223
218
82
289
54
87
239
108
136
139
73
51
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.11
10 0.09
11 0.09
12 -0.19
13 0.72
14 0.22
15 0.62
16 -0.14
17 0.36
18 -0.15
19 -0.15
2 -0.11
20 0.08
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.1
3 -0.43
30 0.1
37 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.17
6 -0.56
7 -0.19
8 -0.06
9 -0.1
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 1 2 14 hydrophobe
3 7 10 11 hydrophobe
6 16 18 19 20 21 22 rings
6 23 24 25 26 27 28 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
28
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
0000B8FA00000001
> <PUBCHEM_MMFF94_ENERGY>
82.1878
> <PUBCHEM_FEATURE_SELFOVERLAP>
47.147
> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 18045488721883285558
1100329 8 17903919950506641706
11370993 70 18410006607498730613
11763715 3 17615132521687317550
12107183 9 18041829607278152922
12107698 1 18190176965337276155
12403259 226 18054512683835732691
12422481 6 18192137219145666186
12645989 146 18127978709340774830
12838863 1 18268126778117412871
13122387 1 18122910828694465605
13402501 40 18341335573840923217
13726171 33 18121247461002289396
14466204 15 18410288108350266042
14725015 67 18337662131388733401
14931854 50 18270111302301255117
15021287 119 16805318878131891372
21033648 144 17414992745504896740
21033648 29 17775563169923927546
21279426 13 18269563754289973926
22182313 1 18058750056068848894
238918 7 18272929389141236590
3117164 225 18261382322506124826
3886686 26 18042112172544457330
392239 28 18336278937435112755
460360 51 18261407615278510346
508706 21 18409735062280238317
6328613 192 18333452058696406948
9862522 239 18200874105405823926
9981440 41 18412540999044083195
> <PUBCHEM_SHAPE_MULTIPOLES>
565.52
11.65
4.76
1.64
10.87
0.3
0.21
-3.67
-1.35
-5.06
-0.09
0.88
0.84
1.53
> <PUBCHEM_SHAPE_SELFOVERLAP>
1184.844
> <PUBCHEM_SHAPE_VOLUME>
326.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$