157009913
-OEChem-03242319203D
78 81 0 1 0 0 0 0 0999 V2000
-7.6388 -1.6426 0.5711 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6793 1.0073 -0.2837 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5270 1.9032 -0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1682 0.1604 0.3750 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4819 -0.6752 0.0932 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7390 2.0796 0.0834 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8651 1.1981 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3332 0.0746 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9409 -0.7339 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5777 0.3236 -0.3906 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4933 3.0339 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9579 3.1367 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9722 -1.3487 1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1664 1.0110 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1432 0.1817 -1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7644 1.5374 -1.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9682 1.5814 0.8325 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9708 -0.3075 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2254 -1.7803 -0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3589 -1.9798 1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3988 -0.9779 0.7888 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7982 2.7699 1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7196 0.5834 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4154 -0.4871 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1368 -1.4331 -0.5453 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6767 -1.4557 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5315 -2.8521 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0955 -1.9274 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3126 -0.0908 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0425 -2.8900 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3229 2.3642 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3477 0.7412 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0708 2.5715 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1990 0.6492 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1542 -0.6249 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7560 -1.4212 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1264 -1.3561 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6637 1.1111 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1489 2.8337 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8293 3.9787 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9905 2.9496 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3545 4.1431 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0057 -0.6021 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2659 -2.1212 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8472 1.8503 -1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2609 0.3315 -2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8606 -0.5848 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2981 -0.3373 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5818 0.8164 -2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5043 2.2778 -2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6484 1.0526 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0095 -1.0295 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7084 0.4619 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6944 -1.3958 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1520 -2.2365 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6222 -2.5958 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3289 -2.8490 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6691 -2.3781 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5638 -0.2097 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0584 3.4462 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2784 3.3454 2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7367 2.4187 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7731 0.8238 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9009 -2.0564 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4239 -0.7242 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9812 -1.0911 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1054 -2.1647 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0598 -3.5138 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6670 -3.2725 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7368 -2.9389 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1882 -1.9530 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7258 -1.2606 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4052 -0.1584 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0417 0.2582 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9985 0.6684 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4478 -2.3679 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6978 -3.9298 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8491 -2.4706 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 64 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 33 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 20 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 24 2 0 0 0 0
23 63 1 0 0 0 0
24 25 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 66 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 67 1 0 0 0 0
27 30 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
157009913
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
203
97
145
199
50
225
11
267
284
88
59
40
241
93
263
17
191
212
255
198
248
245
80
113
47
74
158
205
9
217
236
235
31
177
234
135
34
85
42
57
134
94
10
76
143
214
112
126
122
278
173
333
128
62
197
213
119
189
170
162
64
227
25
100
286
107
273
136
30
117
58
15
116
78
326
137
37
252
150
5
285
172
77
156
133
108
48
314
228
39
308
264
239
60
95
319
256
65
331
288
22
16
75
265
106
105
18
215
21
327
41
328
151
123
200
70
260
36
163
282
14
111
69
67
271
86
257
275
63
125
8
207
160
221
96
33
71
161
250
303
84
324
268
54
131
223
176
103
195
277
190
90
101
109
193
140
270
329
56
242
178
325
114
218
44
187
290
53
274
291
24
296
175
194
208
219
148
294
269
182
181
209
210
233
311
196
35
89
20
166
127
23
279
98
280
115
335
254
272
204
149
261
83
237
185
52
292
299
72
164
220
157
201
147
186
43
179
45
102
82
298
38
6
251
144
211
66
29
99
316
154
129
262
253
283
7
306
130
104
92
73
27
152
141
180
302
300
281
169
206
246
2
244
3
153
301
110
238
51
232
297
32
317
313
91
174
222
184
183
312
49
118
120
287
165
146
266
321
28
139
168
167
320
87
171
323
12
124
259
19
224
229
4
315
249
79
61
304
202
13
132
26
332
289
295
121
293
226
240
276
55
46
230
310
307
188
305
258
334
309
247
192
155
138
68
322
81
216
231
318
142
243
159
330
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
14 0.14
16 -0.29
17 0.14
21 0.28
23 -0.29
24 -0.29
25 0.14
3 0.14
4 0.14
50 0.15
63 0.15
64 0.4
65 0.15
7 -0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 22 hydrophobe
1 30 hydrophobe
3 26 28 29 hydrophobe
4 24 25 26 27 hydrophobe
5 2 3 6 11 12 rings
6 2 3 4 7 8 9 rings
6 4 5 7 10 14 16 rings
6 5 10 13 18 20 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
30
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
> <PUBCHEM_CONFORMER_ID>
095BC7F900000001
> <PUBCHEM_MMFF94_ENERGY>
83.5642
> <PUBCHEM_FEATURE_SELFOVERLAP>
51.224
> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18411427219856163868
10533779 47 18263097634382976379
10580692 12 18341618084337373065
11456790 92 17988096573403864403
11524674 6 17846498149494621335
11796584 16 18041553642169527916
11828532 37 17896332474594081699
12107183 9 18129956567993394513
12166972 35 17748831821485504028
12236239 1 14996826802363088277
12403259 118 12391218448430414072
12422481 6 17059786498519893429
12516196 113 18342739598676352746
12616971 3 17131829893221860828
12633257 1 16056876952879363201
12645989 146 18340484582275139047
12760667 363 18341894069501866773
13402501 40 18408044013592358802
13533116 47 18130508625350245800
13673619 4 18260832609351849893
13685833 64 18411420613753292386
13690498 29 18114175328574673181
13782708 43 18261956353559630347
14294032 229 16444456894353543573
14556957 393 13984650439648268151
14790565 3 16900746316613886640
14840074 17 17632293441427712510
14866123 147 17837775530018717417
15183329 4 16877661244990095746
15361156 5 18187652461307922367
15475509 84 17561372755034446401
15510800 12 18341052896553555358
15927050 60 17767401649972387708
17492 89 18052542067717111054
17980427 23 12966833650801953368
18608769 82 18260550051832585490
20511986 3 13758083948563461157
21033650 10 16878504527638846933
21049683 271 18410016559629415812
21130935 74 18269840977323148435
21150785 3 16370727041138165124
21267235 1 18409169913155809841
21279426 13 18334848395186994301
21623969 137 18342740693919725118
21682296 61 18411422808740205867
22182313 1 18261098691355572069
2260408 40 16773528672019204366
23198884 109 15719395009997032006
23522609 53 18120407369161499996
23559900 14 18334849533306004324
23569914 152 17546409343205927863
23569943 247 18409445852374318771
24771750 20 18191597556500084604
25269216 80 16153713128877614155
3004659 81 18040152924981129548
3089732 80 18407479959452443299
3178227 256 18272932735221557178
329604 57 18337391540233651228
3383291 50 18409445886296148499
3421961 26 18342737438297442008
345986 75 17489874816925768576
34797466 226 17313667165068306180
4098825 35 17749112201256220660
437795 51 18340769334354016220
437815 12 18410013239107174497
439807 62 18040716944154879370
46194498 28 18040715900604427428
463206 1 18340204201908907990
465052 167 18272936020670936004
5104073 3 18131351903545767760
5309563 4 18342459205883727126
563151 40 17459752511004945513
56633871 153 18341894151723541047
59755656 215 17822007618912573427
636775 8 18338807724190769726
8863177 126 18336264638639651314
999808 66 18187091658943624763
> <PUBCHEM_SHAPE_MULTIPOLES>
611.52
17.7
3.34
1.37
4.63
0.84
-0.12
-14.04
1.72
2.55
0.53
-0.74
0.09
2.26
> <PUBCHEM_SHAPE_SELFOVERLAP>
1265.783
> <PUBCHEM_SHAPE_VOLUME>
347.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$