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PlantAI-dev/tools/pymol-open-source/testing/tests/properties/CID_6830.sdf
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potaser f745ee9d7e Initial commit: PlantAI-dev
2026-08-03 18:42:47 +08:00

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6830
-OEChem-02051307293D
48 50 0 1 0 0 0 0 0999 V2000
-2.3023 2.1482 1.1538 P 0 0 1 0 0 0 0 0 0 0 0 0
-3.7673 -0.1103 -0.0374 P 0 0 2 0 0 0 0 0 0 0 0 0
-2.3598 -1.1149 -2.4278 P 0 0 0 0 0 0 0 0 0 0 0 0
1.9840 1.6074 0.9763 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9752 1.7487 -2.0129 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5269 3.8667 -0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7039 2.3875 1.2328 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4667 0.7824 0.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7171 1.7055 2.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0870 3.3069 0.6105 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4896 -4.7017 0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1936 -1.2324 -1.0483 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6498 0.8453 -0.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4999 -0.6574 1.1521 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9496 -0.4855 -1.9504 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9886 -2.6481 -2.7787 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0589 -0.3583 -3.5187 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8141 -0.4014 0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 -0.8048 1.4189 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2183 -2.5365 -0.5405 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2321 -3.1153 1.5971 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9660 -1.4096 2.6973 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7881 1.7535 -1.2464 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3746 3.1423 -0.8010 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9725 1.0496 0.0893 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4975 2.8471 0.4117 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0292 2.6674 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 -1.1674 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6107 -1.2808 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1261 -2.4620 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 -3.5324 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0545 -1.8393 1.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9876 1.2880 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8788 3.7309 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9633 1.2247 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6009 3.6097 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1071 1.8293 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3710 3.5762 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6984 2.0875 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0550 4.0663 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4597 -0.9498 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6692 0.1566 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8318 2.3987 3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0982 -0.4258 2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6257 -2.0647 3.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1804 1.5642 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2894 -0.2271 -2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5396 -2.8456 -3.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
1 10 2 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 2 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
3 17 2 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 39 1 0 0 0 0
6 24 1 0 0 0 0
6 40 1 0 0 0 0
7 27 1 0 0 0 0
9 43 1 0 0 0 0
11 31 2 0 0 0 0
13 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
18 25 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 28 1 0 0 0 0
19 32 1 0 0 0 0
19 42 1 0 0 0 0
20 29 2 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 2 0 0 0 0
22 32 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 33 1 0 0 0 0
24 26 1 0 0 0 0
24 34 1 0 0 0 0
25 35 1 0 0 0 0
26 27 1 0 0 0 0
26 36 1 0 0 0 0
27 37 1 0 0 0 0
27 38 1 0 0 0 0
28 30 2 0 0 0 0
29 41 1 0 0 0 0
30 31 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6830
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
115
120
134
322
212
132
269
310
382
386
122
338
264
124
109
18
195
24
34
53
356
92
435
14
116
383
186
349
298
262
152
54
23
414
334
133
429
161
327
206
364
87
213
351
328
105
199
77
370
251
112
275
202
63
319
276
130
181
340
86
397
239
257
252
220
28
235
131
12
426
163
41
363
331
99
248
353
60
153
407
57
393
22
230
388
35
13
214
303
258
399
137
215
406
261
146
367
103
17
107
358
394
359
255
259
294
345
139
83
295
21
182
15
159
238
395
128
278
172
378
232
360
55
242
304
371
320
74
93
82
260
374
184
329
175
30
314
165
296
321
40
373
73
46
47
240
237
342
68
280
234
185
180
27
377
113
325
194
168
69
431
75
190
421
95
117
125
8
270
376
434
158
223
210
430
78
300
308
302
119
25
354
171
333
29
396
43
81
208
401
408
412
188
32
375
265
154
145
368
365
94
50
72
301
379
361
277
5
4
352
121
70
425
227
174
293
288
247
169
317
315
279
292
355
88
90
362
44
423
381
45
201
191
62
221
126
217
96
67
336
3
289
19
164
268
36
176
410
129
229
136
127
151
80
141
196
91
52
318
71
143
263
357
20
42
244
433
332
135
387
324
10
341
56
283
207
100
291
192
148
118
254
97
33
250
391
347
203
2
253
114
64
415
104
157
271
413
187
402
228
85
335
211
390
65
218
179
337
307
160
156
350
26
411
256
389
166
198
400
222
38
366
372
155
274
405
392
284
31
343
403
59
241
316
422
16
339
209
150
204
167
37
123
66
79
183
404
173
290
49
313
84
323
385
311
6
398
216
76
344
197
326
101
380
286
409
267
7
285
272
281
162
225
108
140
249
428
416
305
348
418
189
273
330
98
417
106
177
149
9
436
266
138
427
246
236
193
245
102
144
369
11
110
170
384
287
231
226
233
142
205
51
111
39
297
420
346
200
147
309
306
178
89
419
299
282
219
243
424
432
61
48
312
58
224
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 1.51
10 -0.7
11 -0.57
12 -0.54
13 -0.77
14 -0.7
15 -0.77
16 -0.77
17 -0.7
18 0.05
19 -0.53
2 1.51
20 -0.57
21 -0.66
22 -0.85
23 0.28
24 0.28
25 0.54
26 0.28
27 0.28
28 -0.07
29 0.04
3 1.51
30 0.14
31 0.87
32 0.55
39 0.4
4 -0.56
40 0.4
41 0.15
42 0.4
43 0.5
44 0.4
45 0.4
46 0.5
47 0.5
48 0.5
5 -0.68
6 -0.68
7 -0.55
8 -0.54
9 -0.77
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9
> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 10 acceptor
1 11 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 19 donor
1 21 donor
1 22 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 9 acceptor
3 18 20 29 cation
4 3 15 16 17 anion
5 18 20 28 29 30 rings
5 4 23 24 25 26 rings
6 19 21 28 30 31 32 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
32
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <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>
6
> <PUBCHEM_CONFORMER_ID>
00001AAE00000001
> <PUBCHEM_MMFF94_ENERGY>
2.2997
> <PUBCHEM_FEATURE_SELFOVERLAP>
106.876
> <PUBCHEM_SHAPE_FINGERPRINT>
12539773 59 17896309393418006337
12553582 1 17909825771182910880
13642711 20 18267281197651349934
17921350 177 17906163310872880493
19026451 147 17610098639506108999
19319366 153 18336828580994112503
19930381 70 18340477864429544435
20600515 1 17112198177680161999
20764821 26 17835510536159866032
21634736 98 18337388339697220736
238 59 17986978304398235468
35225 105 17624671485084383751
4409770 3 17403176998331922224
> <PUBCHEM_SHAPE_MULTIPOLES>
563.02
7.17
5.23
2.58
3.77
0.8
-1.23
-2.07
-2.47
-3.78
0.94
2.56
0.98
-2.29
> <PUBCHEM_SHAPE_SELFOVERLAP>
1151.922
> <PUBCHEM_SHAPE_VOLUME>
327.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$
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