76594575
-OEChem-09042105103D
53 56 0 1 0 0 0 0 0999 V2000
-4.7952 0.1360 1.3409 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3014 -0.2797 -0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0235 1.5330 -1.9038 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4777 1.6935 -0.6262 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7944 2.8925 1.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4382 -0.0647 -0.1558 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8352 -4.3423 -0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0942 -2.6145 0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7651 -4.1263 -0.1302 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2721 2.9501 -2.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5275 1.1395 2.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9593 2.9445 0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1103 2.2074 -0.6491 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2867 1.6371 0.1498 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8026 2.0208 0.1258 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0034 0.1931 0.5765 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6338 0.5827 0.6344 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1216 -0.3653 1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0956 -0.9241 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9145 -0.1854 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 -2.3188 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3129 -0.8445 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3570 -2.2368 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8236 -2.9802 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6639 -2.9067 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6732 -0.6904 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8530 -2.0237 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7964 0.2610 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6443 0.2549 1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0109 1.1685 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0734 2.0696 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7069 1.1558 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9212 2.0634 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2988 3.2662 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4388 2.2544 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9521 2.2857 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9133 -0.4626 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8401 0.5776 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2437 0.2340 2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8763 -1.3821 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0765 -0.3945 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2760 1.9186 -2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6189 2.6217 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8769 3.8026 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9398 0.9009 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9740 -2.8893 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0679 -4.6906 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4774 -0.4443 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3522 1.1738 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9597 -3.5780 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5900 2.8089 -2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2280 0.4472 2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4353 2.7939 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 42 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 15 1 0 0 0 0
5 44 1 0 0 0 0
6 22 1 0 0 0 0
6 26 1 0 0 0 0
7 24 1 0 0 0 0
7 47 1 0 0 0 0
8 27 1 0 0 0 0
8 50 1 0 0 0 0
9 25 2 0 0 0 0
10 31 1 0 0 0 0
10 51 1 0 0 0 0
11 32 1 0 0 0 0
11 52 1 0 0 0 0
12 33 1 0 0 0 0
12 53 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
29 48 1 0 0 0 0
30 31 2 0 0 0 0
30 49 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
76594575
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
290
207
328
324
276
251
317
264
184
177
261
87
23
294
151
116
58
281
274
252
214
238
225
286
342
255
348
316
326
283
232
254
146
220
212
115
221
90
206
249
268
121
61
126
335
180
262
193
329
114
241
240
344
18
223
302
67
106
343
313
266
31
191
272
270
248
190
107
86
258
325
131
275
257
34
301
201
51
346
269
330
278
183
216
260
244
300
199
111
132
169
267
167
166
253
141
280
149
109
295
277
247
92
43
237
271
195
7
52
236
204
118
242
334
69
156
213
147
158
320
123
119
305
187
243
331
309
263
136
217
125
91
315
192
219
337
129
228
100
222
157
265
196
74
174
197
3
89
298
288
231
9
120
250
97
45
186
55
273
198
168
287
322
345
161
130
164
145
36
314
148
229
189
323
21
178
128
19
162
88
53
80
341
347
99
303
299
76
292
333
77
224
50
153
150
14
308
215
15
5
171
296
170
46
336
54
75
172
13
139
133
33
339
8
246
208
117
304
78
306
93
127
239
160
56
63
319
73
108
134
289
2
113
155
10
143
68
103
102
122
135
95
218
98
65
205
293
259
24
340
28
20
6
26
310
104
321
32
307
233
48
112
105
226
70
41
182
44
39
175
17
71
25
234
311
181
245
188
22
140
203
165
159
59
209
79
332
210
11
81
176
235
297
230
64
173
282
284
30
96
285
202
200
338
154
291
62
94
84
312
4
83
66
37
27
327
163
72
16
42
124
57
138
85
142
35
194
82
185
227
179
256
60
279
47
29
12
211
318
152
144
110
49
137
38
101
40
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.56
10 -0.53
11 -0.53
12 -0.53
13 0.28
14 0.28
15 0.28
16 0.28
17 0.56
19 0.08
2 -0.36
20 -0.15
21 -0.15
22 0.08
23 0.09
24 0.08
25 0.47
26 0.05
27 0.09
28 0.03
29 -0.15
3 -0.68
30 -0.15
31 0.08
32 0.08
33 0.08
4 -0.68
42 0.4
43 0.4
44 0.4
45 0.15
46 0.15
47 0.45
48 0.15
49 0.15
5 -0.68
50 0.45
51 0.45
52 0.45
53 0.45
6 -0.16
7 -0.53
8 -0.53
9 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
1 8 donor
1 9 acceptor
6 1 13 14 15 16 17 rings
6 19 20 21 22 23 24 rings
6 28 29 30 31 32 33 rings
6 6 22 23 25 26 27 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
33
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <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>
218
> <PUBCHEM_CONFORMER_ID>
0490BD8F00000001
> <PUBCHEM_MMFF94_ENERGY>
107.3578
> <PUBCHEM_FEATURE_SELFOVERLAP>
96.521
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18186523228205680305
10050765 1 18411419535902202318
10411042 1 17546445579518936318
10835480 77 18262797355670268661
10939801 23 18115030839491629860
11135609 201 18340201993978563562
11136131 41 18261951830674400466
12107183 9 18335688426845585346
12390115 104 18199200636076589474
12422481 6 17603578617447666404
12596602 18 17748827419160051377
13540713 4 18340505433893838558
13540713 5 18268410460766121966
13673619 4 12396291561332813084
13782708 43 12901534767714452056
14294032 229 18198065978436297662
14347332 77 9943539500375316038
14790565 3 18264494064903576156
14849402 71 18194407693171874562
15183329 4 15339124528321977868
15439362 3 18412830210027027158
15475509 35 16371561467849325770
16126227 98 18341619281784084873
18222031 100 8286204946441028846
18393751 57 18260270759247712115
18608769 82 18341896355041815947
19246450 95 17463371021067539280
19319366 153 18271799082165918687
20691028 202 18342179925667349705
21033648 29 17677046812227027989
21033650 10 14548749369841127859
22149856 69 18266480758219476009
22311459 1 18123750026185740030
23559900 14 17832988240134787795
24771750 20 18341068349782758998
249057 3 18343023243034171598
2748736 6 18411412912545199388
2838139 119 17846207843800794760
335352 9 18268431244423883086
3411729 13 18335420136432048946
3459 39 18270385183674968256
3918712 181 18343299301250370992
397830 11 18041008345117327571
44249763 50 17273964908527779304
5104073 3 18261674766523432451
5219985 13 18413389856000507094
550186 72 18410576210883929677
6058803 2 17770490947076504535
6086070 43 17203323460002884082
6697151 62 17468172472055644967
7288768 16 18114181968552408314
7808743 9 18339642351413918586
9849439 229 18336829783806566678
> <PUBCHEM_SHAPE_MULTIPOLES>
608.69
19.09
4.34
1.27
7.16
3.24
0.13
-19.66
3.79
-2.52
-0.82
-0.52
-0.85
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
1343.048
> <PUBCHEM_SHAPE_VOLUME>
323.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$