94378
-OEChem-09042103113D
46 46 0 0 0 0 0 0 0999 V2000
-1.1386 -0.4979 1.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5502 1.8400 -0.2379 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6825 -0.4852 -1.2570 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7110 0.0430 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0476 0.0982 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5001 -0.1273 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2198 0.2412 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1480 -0.1674 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5832 0.2709 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9793 -0.3885 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4078 -0.3634 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5219 -0.6200 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8982 -0.5804 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7523 0.4349 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6015 0.6227 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4665 -1.7472 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8732 0.6590 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7380 -1.7106 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4414 -0.5076 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8988 2.9857 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7281 -0.7882 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5847 0.9624 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1738 -0.8151 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0447 0.9423 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4948 0.6916 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6287 -1.0510 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2018 -0.5913 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0939 1.1618 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1409 -0.9798 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9836 0.7789 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6027 1.0941 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7198 -0.6559 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5456 0.6171 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4353 -1.1254 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 0.1167 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3694 -1.5933 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7876 -0.3913 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6695 1.3720 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6974 0.4490 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 1.4966 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9274 -2.6900 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1686 -2.6269 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9114 -1.3822 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5799 3.8338 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7239 2.8776 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9832 3.2296 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 19 1 0 0 0 0
3 43 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
94378
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
237
349
271
306
351
256
94
103
170
36
186
92
16
310
282
48
199
159
308
239
65
2
280
75
80
178
297
148
84
250
352
23
255
314
257
194
247
249
361
307
97
96
315
118
228
115
309
33
175
15
264
47
122
235
25
109
106
294
26
269
68
149
153
191
145
171
342
72
112
102
227
105
167
217
79
62
138
172
174
156
37
161
277
203
41
322
263
231
116
346
204
267
206
150
243
82
19
136
325
292
200
253
262
8
70
285
357
347
259
287
229
302
78
132
134
71
90
274
190
12
225
232
3
93
223
198
43
275
117
350
58
83
140
211
209
219
27
143
6
179
158
130
196
207
104
165
160
20
114
279
86
270
358
251
329
11
192
312
180
283
214
288
189
89
30
276
221
195
108
272
293
88
337
362
286
13
60
208
76
201
356
284
252
328
69
164
67
344
355
57
5
331
40
215
236
298
184
289
17
182
261
230
265
107
296
131
50
234
248
290
129
121
7
304
162
244
139
363
18
266
9
87
213
187
45
319
212
42
341
359
311
49
339
73
34
260
299
127
324
74
152
360
21
317
32
254
38
240
197
29
91
168
364
224
100
185
345
334
343
111
313
61
300
177
281
24
154
258
220
218
35
10
268
163
31
144
226
348
113
303
147
155
98
59
321
216
320
120
128
110
245
169
133
124
157
44
55
95
56
28
14
146
210
291
222
318
335
238
326
233
22
353
151
246
241
54
330
53
176
4
354
301
173
327
64
63
336
81
135
39
142
340
338
205
323
193
295
181
123
85
101
77
278
305
137
333
316
141
66
332
188
99
119
125
166
51
183
52
202
126
273
242
46
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.45
11 0.06
12 0.14
13 -0.14
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.36
20 0.28
3 -0.53
40 0.15
41 0.15
42 0.15
43 0.45
8 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 donor
3 4 6 8 hydrophobe
3 5 7 9 hydrophobe
6 13 15 16 17 18 19 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
20
> <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>
9
> <PUBCHEM_CONFORMER_ID>
000170AA00000001
> <PUBCHEM_MMFF94_ENERGY>
36.2181
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.531
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13984664750552611323
10299344 5 17704071781682989559
10638233 991 18131355223966710185
10666366 153 12607414282477629649
11135609 127 18059284487571676808
11211813 74 18335414673982858053
11638347 137 8790887402388315909
12730499 353 18260555524016501402
13073987 5 7925644292725009206
13617811 41 15698005140834274809
13685833 64 11240003355878703704
13885169 127 11600013142113014419
14123256 10 17458345222014937143
14170010 4 18113338626359963469
14216079 64 12823300096061367421
14251764 18 12829212178926957107
14251764 46 17989204836967024759
14933364 13 18408886222693418637
15183329 4 17632578236967686131
15690457 1 10879984762792934941
18222031 100 15052015684042446211
20157964 124 18411700989102343622
20281389 69 17240757364056855133
20554085 129 16370719344879057337
21150785 3 18202562887210722961
21267235 1 15554445198331600691
21362267 313 12974148646823802485
221357 26 18411983538185251936
22224240 67 15140681380718754323
23035841 295 14979954770886107679
23081809 10 17418099793471419723
23424782 7 18262241144272368235
23522609 53 17202228324688352977
246663 6 15554445207100727271
28498 318 15626222391166043375
29717793 49 17489316269825157606
3004659 81 17775567520630975542
33532 11 10735881673207623629
34797466 226 18411981351872331535
4340502 62 10953459613748414417
5758199 1 16877943811827347281
59521099 67 17775564248188254568
59682541 35 14345803755848857605
59682541 52 18343585122785861646
6025842 7 18342178847926002974
> <PUBCHEM_SHAPE_MULTIPOLES>
393.98
26.07
1.65
1.06
59.07
1.16
-0.18
5.78
9.59
-4.68
0.02
0.02
-0.15
0.76
> <PUBCHEM_SHAPE_SELFOVERLAP>
778.225
> <PUBCHEM_SHAPE_VOLUME>
235.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$