Mercurial > repos > bgruening > ctb_im_constrained_conf_gen

comparison test-data/screen_output1.sdf @ 0:9c5121dd2fd4 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
author bgruening
date Tue, 21 Jul 2020 05:25:31 -0400
parents
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comparison
equal deleted inserted replaced
-1:000000000000 0:9c5121dd2fd4
1 9-16b
2 RDKit 3D
3
4 21 23 0 0 0 0 0 0 0 0999 V2000
5 -4.9867 0.1332 -0.5004 N 0 0 0 0 0 0 0 0 0 0 0 0
6 -5.0262 -1.1893 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
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10 -3.8313 0.7559 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
11 -1.7465 -2.0680 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
12 -0.5043 -1.4864 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
13 -0.3302 -0.1069 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
14 -1.4213 0.6647 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
15 1.0121 0.5318 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
16 1.8059 0.5464 -0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0
17 3.0828 1.0577 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
18 3.7446 1.0076 -1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
19 5.0410 1.5119 -1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
20 5.6956 2.0777 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
21 5.0626 2.1407 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
22 3.7648 1.6335 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
23 -3.8378 2.1248 -0.4237 N 0 0 0 0 0 0 0 0 0 0 0 0
24 -6.1980 -1.8263 -0.6104 N 0 0 0 0 0 0 0 0 0 0 0 0
25 7.2886 2.7013 -0.6366 Cl 0 0 0 0 0 0 0 0 0 0 0 0
26 1 2 2 0
27 1 6 1 0
28 2 3 1 0
29 2 20 1 0
30 3 4 2 0
31 4 5 1 0
32 4 7 1 0
33 5 6 2 0
34 5 10 1 0
35 6 19 1 0
36 7 8 2 0
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39 9 11 1 0
40 11 12 1 0
41 12 13 1 0
42 13 14 2 0
43 13 18 1 0
44 14 15 1 0
45 15 16 2 0
46 16 17 1 0
47 16 21 1 0
48 17 18 2 0
49 M END
50 > <Name> (1)
51 9-16b
52
53 > <Family> (1)
54 G.1
55
56 > <PC_uM> (1)
57 0.600000
58
59 > <TG_uM> (1)
60 0.075000
61
62 > <RL_uM> (1)
63 0.073000
64
65 > <set> (1)
66 0
67
68 > <Similarity> (1)
69 0.47531572904707231
70
71 $$$$
72 15-2
73 RDKit 3D
74
75 20 22 0 0 0 0 0 0 0 0999 V2000
76 -3.7354 0.6372 -2.0152 N 0 0 0 0 0 0 0 0 0 0 0 0
77 -3.7604 -0.6645 -2.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
78 -2.6806 -1.4420 -2.3789 N 0 0 0 0 0 0 0 0 0 0 0 0
79 -1.4867 -0.8728 -2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
80 -1.3382 0.4796 -1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
81 -2.5375 1.1964 -1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
82 -0.3418 -1.6499 -2.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
83 0.9396 -1.1142 -2.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
84 1.1177 0.2327 -1.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
85 -0.0366 1.0189 -1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
86 2.3461 0.8224 -1.5623 N 0 0 0 0 0 0 0 0 0 0 0 0
87 3.9008 -0.5630 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
88 3.8462 0.1293 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
89 4.1163 -0.5259 2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
90 4.4506 -1.8786 2.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
91 4.5177 -2.5765 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
92 4.2480 -1.9226 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
93 -2.5670 2.5547 -1.5154 N 0 0 0 0 0 0 0 0 0 0 0 0
94 -4.9715 -1.2419 -2.5250 N 0 0 0 0 0 0 0 0 0 0 0 0
95 3.6357 0.1474 -1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
96 1 2 2 0
97 1 6 1 0
98 2 3 1 0
99 2 19 1 0
100 3 4 2 0
101 4 5 1 0
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110 11 20 1 0
111 12 13 2 0
112 12 17 1 0
113 12 20 1 0
114 13 14 1 0
115 14 15 2 0
116 15 16 1 0
117 16 17 2 0
118 M END
119 > <Name> (2)
120 15-2
121
122 > <Family> (2)
123 G.1
124
125 > <PC_uM> (2)
126 8.700000
127
128 > <TG_uM> (2)
129 0.320000
130
131 > <RL_uM> (2)
132 0.660000
133
134 > <set> (2)
135 0
136
137 > <Similarity> (2)
138 0.47147846332945287
139
140 $$$$
141 10-2a
142 RDKit 3D
143
144 22 24 0 0 0 0 0 0 0 0999 V2000
145 -4.5176 -0.1611 1.4137 N 0 0 0 0 0 0 0 0 0 0 0 0
146 -4.5340 -1.4721 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
147 -3.4679 -2.2689 1.2504 N 0 0 0 0 0 0 0 0 0 0 0 0
148 -2.2953 -1.7123 1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
149 -2.1583 -0.3488 1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
150 -3.3452 0.3884 1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
151 -1.1637 -2.5162 1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
152 0.0960 -2.0010 1.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
153 0.2486 -0.6431 2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
154 -0.8814 0.1803 2.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
155 1.6020 -0.0656 2.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
156 3.8513 1.5509 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
157 3.0908 1.4532 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
158 3.5865 1.9631 -2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
159 4.8402 2.5719 -2.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
160 5.6025 2.6730 -1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
161 5.1111 2.1647 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
162 -3.3787 1.7559 1.9811 N 0 0 0 0 0 0 0 0 0 0 0 0
163 -5.7213 -2.0391 0.8282 N 0 0 0 0 0 0 0 0 0 0 0 0
164 2.1454 0.4627 1.3602 O 0 0 0 0 0 0 0 0 0 0 0 0
165 3.3701 1.0256 1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
166 4.0070 1.1014 2.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
167 1 2 2 0
168 1 6 1 0
169 2 3 1 0
170 2 19 1 0
171 3 4 2 0
172 4 5 1 0
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177 7 8 2 0
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180 9 11 1 0
181 11 20 1 0
182 12 13 2 0
183 12 17 1 0
184 12 21 1 0
185 13 14 1 0
186 14 15 2 0
187 15 16 1 0
188 16 17 2 0
189 20 21 1 0
190 21 22 2 0
191 M END
192 > <Name> (3)
193 10-2a
194
195 > <Family> (3)
196 G.1
197
198 > <PC_uM> (3)
199 0.600000
200
201 > <TG_uM> (3)
202 0.099000
203
204 > <RL_uM> (3)
205 0.390000
206
207 > <set> (3)
208 0
209
210 > <Similarity> (3)
211 0.4728950403690888
212
213 $$$$
214 10-8a
215 RDKit 3D
216
217 25 27 0 0 0 0 0 0 0 0999 V2000
218 -4.5023 -0.6467 2.2104 N 0 0 0 0 0 0 0 0 0 0 0 0
219 -4.5428 -1.9484 1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
220 -3.4898 -2.7650 1.9671 N 0 0 0 0 0 0 0 0 0 0 0 0
221 -2.3054 -2.2394 2.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
222 -2.1432 -0.8884 2.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
223 -3.3181 -0.1290 2.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
224 -1.1869 -3.0637 2.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
225 0.0842 -2.5807 2.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
226 0.2620 -1.2355 2.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
227 -0.8550 -0.3919 2.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
228 1.6269 -0.6899 3.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
229 3.8023 1.1323 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
230 3.0055 1.1347 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
231 3.4633 1.7457 -1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
232 4.7214 2.3609 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
233 5.5186 2.3591 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
234 5.0609 1.7485 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
235 -3.3268 1.2309 2.8325 N 0 0 0 0 0 0 0 0 0 0 0 0
236 -5.7423 -2.4832 1.5720 N 0 0 0 0 0 0 0 0 0 0 0 0
237 2.1354 -0.0598 2.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
238 3.3612 0.4974 2.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
239 4.0279 0.4905 3.3087 O 0 0 0 0 0 0 0 0 0 0 0 0
240 5.1642 2.9968 -2.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
241 4.5221 3.0346 -3.6612 O 0 0 0 0 0 0 0 0 0 0 0 0
242 6.3874 3.5494 -2.5224 O 0 0 0 0 0 0 0 0 0 0 0 0
243 1 2 2 0
244 1 6 1 0
245 2 3 1 0
246 2 19 1 0
247 3 4 2 0
248 4 5 1 0
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251 5 10 1 0
252 6 18 1 0
253 7 8 2 0
254 8 9 1 0
255 9 10 2 0
256 9 11 1 0
257 11 20 1 0
258 12 13 2 0
259 12 17 1 0
260 12 21 1 0
261 13 14 1 0
262 14 15 2 0
263 15 16 1 0
264 15 23 1 0
265 16 17 2 0
266 20 21 1 0
267 21 22 2 0
268 23 24 2 0
269 23 25 1 0
270 M END
271 > <Name> (4)
272 10-8a
273
274 > <Family> (4)
275 G.1
276
277 > <PC_uM> (4)
278 1.000000
279
280 > <TG_uM> (4)
281 1.000000
282
283 > <RL_uM> (4)
284 1.100000
285
286 > <set> (4)
287 0
288
289 > <Similarity> (4)
290 0.48394495412844035
291
292 $$$$
293 10-11a
294 RDKit 3D
295
296 20 22 0 0 0 0 0 0 0 0999 V2000
297 -4.7372 0.1671 -0.4874 N 0 0 0 0 0 0 0 0 0 0 0 0
298 -4.7721 -1.1560 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
299 -3.7396 -1.8991 0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0
300 -2.5825 -1.2744 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
301 -2.4283 0.1088 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
302 -3.5824 0.7926 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
303 -1.4854 -2.0274 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
304 -0.2434 -1.4432 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
305 -0.0725 -0.0631 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
306 -1.1678 0.7062 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
307 1.2694 0.5783 1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
308 2.0689 0.5760 -0.0675 N 0 0 0 0 0 0 0 0 0 0 0 0
309 3.3492 1.0818 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
310 4.0231 1.0110 -1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
311 5.3226 1.5070 -1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
312 5.9749 2.0869 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
313 5.3256 2.1686 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
314 4.0250 1.6698 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
315 -3.5942 2.1623 -0.4097 N 0 0 0 0 0 0 0 0 0 0 0 0
316 -5.9430 -1.7957 -0.5986 N 0 0 0 0 0 0 0 0 0 0 0 0
317 1 2 2 0
318 1 6 1 0
319 2 3 1 0
320 2 20 1 0
321 3 4 2 0
322 4 5 1 0
323 4 7 1 0
324 5 6 2 0
325 5 10 1 0
326 6 19 1 0
327 7 8 2 0
328 8 9 1 0
329 9 10 2 0
330 9 11 1 0
331 11 12 1 0
332 12 13 1 0
333 13 14 2 0
334 13 18 1 0
335 14 15 1 0
336 15 16 2 0
337 16 17 1 0
338 17 18 2 0
339 M END
340 > <Name> (5)
341 10-11a
342
343 > <Family> (5)
344 G.1
345
346 > <PC_uM> (5)
347 0.980000
348
349 > <TG_uM> (5)
350 0.100000
351
352 > <RL_uM> (5)
353 0.440000
354
355 > <set> (5)
356 0
357
358 > <Similarity> (5)
359 0.46055684454756379
360
361 $$$$
362 6-13
363 RDKit 3D
364
365 14 15 0 0 0 0 0 0 0 0999 V2000
366 -1.9806 -0.2385 -0.7299 N 0 0 0 0 0 0 0 0 0 0 0 0
367 -1.8977 -1.5630 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
368 -0.7535 -2.2379 -0.7857 N 0 0 0 0 0 0 0 0 0 0 0 0
369 0.3891 -1.5425 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
370 0.4503 -0.1398 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
371 -0.8301 0.4601 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
372 1.5632 -2.2815 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
373 2.8179 -1.6798 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
374 2.9099 -0.2976 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
375 1.7475 0.4853 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
376 -1.0121 1.8402 -0.7119 N 0 0 0 0 0 0 0 0 0 0 0 0
377 -3.0550 -2.2773 -0.7271 N 0 0 0 0 0 0 0 0 0 0 0 0
378 2.0075 2.2671 -0.8363 S 0 0 0 0 0 0 0 0 0 0 0 0
379 2.6300 2.4802 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
380 1 2 2 0
381 1 6 1 0
382 2 3 1 0
383 2 12 1 0
384 3 4 2 0
385 4 5 1 0
386 4 7 1 0
387 5 6 2 0
388 5 10 1 0
389 6 11 1 0
390 7 8 2 0
391 8 9 1 0
392 9 10 2 0
393 10 13 1 0
394 13 14 1 0
395 M END
396 > <Name> (6)
397 6-13
398
399 > <Family> (6)
400 G.2
401
402 > <PC_uM> (6)
403 1.100000
404
405 > <TG_uM> (6)
406 N/A
407
408 > <RL_uM> (6)
409 0.540000
410
411 > <set> (6)
412 2
413
414 > <Similarity> (6)
415 0.46910755148741418
416
417 $$$$
418 6-26
419 RDKit 3D
420
421 14 15 0 0 0 0 0 0 0 0999 V2000
422 -2.1830 0.3239 -0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0
423 -2.1232 -1.0022 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
424 -0.9899 -1.6955 -0.0297 N 0 0 0 0 0 0 0 0 0 0 0 0
425 0.1626 -1.0181 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
426 0.2458 0.3822 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
427 -1.0219 1.0034 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
428 1.3250 -1.7744 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
429 2.5902 -1.1905 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
430 2.7077 0.1921 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
431 1.5508 0.9878 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
432 -1.1920 2.3702 -0.0625 N 0 0 0 0 0 0 0 0 0 0 0 0
433 -3.2927 -1.6961 -0.0496 N 0 0 0 0 0 0 0 0 0 0 0 0
434 1.7380 2.7208 0.0623 Cl 0 0 0 0 0 0 0 0 0 0 0 0
435 4.3092 0.8497 0.0185 Cl 0 0 0 0 0 0 0 0 0 0 0 0
436 1 2 2 0
437 1 6 1 0
438 2 3 1 0
439 2 12 1 0
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443 5 6 2 0
444 5 10 1 0
445 6 11 1 0
446 7 8 2 0
447 8 9 1 0
448 9 10 2 0
449 9 14 1 0
450 10 13 1 0
451 M END
452 > <Name> (7)
453 6-26
454
455 > <Family> (7)
456 G.2
457
458 > <PC_uM> (7)
459 9.700000
460
461 > <TG_uM> (7)
462 N/A
463
464 > <RL_uM> (7)
465 3.500000
466
467 > <set> (7)
468 2
469
470 > <Similarity> (7)
471 0.47272727272727272
472
473 $$$$
474 10-17a
475 RDKit 3D
476
477 15 16 0 0 0 0 0 0 0 0999 V2000
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480 -1.8258 -1.7152 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0
481 -0.6698 -1.0409 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
482 -0.6109 0.3561 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
483 -1.8560 0.9948 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
484 0.5244 -1.7524 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
485 1.7712 -1.1137 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
486 1.8400 0.2790 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
487 0.6493 1.0118 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
488 -1.9751 2.3734 -0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0
489 -4.1296 -1.6980 -0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0
490 3.1330 1.0126 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
491 3.2599 2.2258 -0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
492 4.1928 0.1828 -0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0
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494 1 6 1 0
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496 2 12 1 0
497 3 4 2 0
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501 5 10 1 0
502 6 11 1 0
503 7 8 2 0
504 8 9 1 0
505 9 10 2 0
506 9 13 1 0
507 13 14 2 0
508 13 15 1 0
509 M END
510 > <Name> (8)
511 10-17a
512
513 > <Family> (8)
514 G.2
515
516 > <PC_uM> (8)
517 >32
518
519 > <TG_uM> (8)
520 >32
521
522 > <RL_uM> (8)
523 >32
524
525 > <set> (8)
526 2
527
528 > <Similarity> (8)
529 0.46100116414435388
530
531 $$$$
532 41-4i
533 RDKit 3D
534
535 27 31 0 0 0 0 0 0 0 0999 V2000
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537 -3.2315 -4.4745 1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
538 -1.9764 -4.7649 2.0698 N 0 0 0 0 0 0 0 0 0 0 0 0
539 -1.0899 -3.9684 1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
540 -1.3486 -2.9353 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
541 -2.6984 -2.7151 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
542 0.2512 -4.0939 1.6570 O 0 0 0 0 0 0 0 0 0 0 0 0
543 0.8543 -3.1456 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
544 -0.0749 -2.3886 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
545 0.1796 -1.2538 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
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547 -4.2173 -5.2294 2.2957 N 0 0 0 0 0 0 0 0 0 0 0 0
548 1.5623 -0.7925 -0.8817 N 0 0 0 0 0 0 0 0 0 0 0 0
549 2.8675 2.2062 1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
550 1.9524 2.4915 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
551 1.5173 1.5831 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
552 2.0226 0.2461 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
553 2.9650 -0.0484 0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
554 3.3855 0.9184 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
555 1.3023 3.7854 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
556 0.4845 3.5654 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
557 0.6525 2.2511 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
558 -0.3082 4.4899 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
559 -0.9706 4.0669 -2.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
560 -0.8192 2.7514 -2.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
561 -0.0102 1.8434 -2.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
562 1.4212 4.8123 1.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
563 1 2 2 0
564 1 6 1 0
565 2 3 1 0
566 2 12 1 0
567 3 4 2 0
568 4 5 1 0
569 4 7 1 0
570 5 6 2 0
571 5 9 1 0
572 6 11 1 0
573 7 8 1 0
574 8 9 2 0
575 9 10 1 0
576 10 13 1 0
577 13 17 1 0
578 14 15 2 0
579 14 19 1 0
580 15 16 1 0
581 15 20 1 0
582 16 17 2 0
583 16 22 1 0
584 17 18 1 0
585 18 19 2 0
586 20 21 1 0
587 20 27 2 0
588 21 22 2 0
589 21 23 1 0
590 22 26 1 0
591 23 24 2 0
592 24 25 1 0
593 25 26 2 0
594 M END
595 > <Name> (9)
596 41-4i
597
598 > <Family> (9)
599 N.2
600
601 > <PC_uM> (9)
602 19.300000
603
604 > <TG_uM> (9)
605 >38
606
607 > <RL_uM> (9)
608 >38
609
610 > <set> (9)
611 0
612
613 > <Similarity> (9)
614 0.45196647324306899
615
616 $$$$
617 29-3a
618 RDKit 3D
619
620 23 24 0 0 0 0 0 0 0 0999 V2000
621 -1.6801 -2.6551 4.5300 N 0 0 0 0 0 0 0 0 0 0 0 0
622 -2.1250 -3.7607 3.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
623 -1.5028 -4.3667 2.9160 N 0 0 0 0 0 0 0 0 0 0 0 0
624 -0.3515 -3.8042 2.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
625 0.1964 -2.6626 3.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
626 -0.5300 -2.1129 4.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
627 1.4888 -2.0980 2.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
628 1.3838 -0.8195 1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
629 0.2678 -0.5808 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
630 0.1638 0.5780 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
631 1.2000 1.5041 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
632 2.3319 1.2717 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
633 2.4375 0.1160 1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
634 -0.1063 -0.9685 4.7538 N 0 0 0 0 0 0 0 0 0 0 0 0
635 -3.2887 -4.3071 4.3728 N 0 0 0 0 0 0 0 0 0 0 0 0
636 -0.9855 0.6769 -0.6351 O 0 0 0 0 0 0 0 0 0 0 0 0
637 -1.1924 1.8957 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
638 -2.5620 1.8110 -2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
639 -2.8882 3.0757 -2.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
640 -4.2573 2.9694 -3.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
641 -4.5885 4.2187 -4.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
642 3.5227 -0.1927 2.4745 O 0 0 0 0 0 0 0 0 0 0 0 0
643 4.5894 0.7532 2.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
644 1 2 2 0
645 1 6 1 0
646 2 3 1 0
647 2 15 1 0
648 3 4 2 0
649 4 5 1 0
650 5 6 2 0
651 5 7 1 0
652 6 14 1 0
653 7 8 1 0
654 8 9 2 0
655 8 13 1 0
656 9 10 1 0
657 10 11 2 0
658 10 16 1 0
659 11 12 1 0
660 12 13 2 0
661 13 22 1 0
662 16 17 1 0
663 17 18 1 0
664 18 19 1 0
665 19 20 1 0
666 20 21 1 0
667 22 23 1 0
668 M END
669 > <Name> (10)
670 29-3a
671
672 > <Family> (10)
673 Q
674
675 > <PC_uM> (10)
676 19.000000
677
678 > <TG_uM> (10)
679 6.500000
680
681 > <RL_uM> (10)
682 44.000000
683
684 > <set> (10)
685 2
686
687 > <Similarity> (10)
688 0.48203939745075319
689
690 $$$$
691 29-3b
692 RDKit 3D
693
694 24 25 0 0 0 0 0 0 0 0999 V2000
695 -1.0958 -2.7221 5.1230 N 0 0 0 0 0 0 0 0 0 0 0 0
696 -1.5715 -3.8127 4.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
697 -0.9696 -4.4318 3.5007 N 0 0 0 0 0 0 0 0 0 0 0 0
698 0.1893 -3.8924 3.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
699 0.7646 -2.7628 3.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
700 0.0637 -2.2053 4.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
701 2.0535 -2.2118 3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
702 1.9390 -0.9171 2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
703 0.8405 -0.6982 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
704 0.7209 0.4728 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
705 1.7255 1.4305 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
706 2.8385 1.2204 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
707 2.9601 0.0521 2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
708 0.5230 -1.0762 5.3432 N 0 0 0 0 0 0 0 0 0 0 0 0
709 -2.7495 -4.3295 4.9611 N 0 0 0 0 0 0 0 0 0 0 0 0
710 -0.4102 0.5508 -0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
711 -0.6505 1.7876 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
712 -2.0186 1.6893 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
713 -2.3747 2.9738 -2.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
714 -3.7474 2.8672 -2.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
715 -4.1060 4.1572 -3.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
716 4.0278 -0.2323 3.1373 O 0 0 0 0 0 0 0 0 0 0 0 0
717 5.1217 0.6835 3.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
718 -5.4630 4.0544 -4.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
719 1 2 2 0
720 1 6 1 0
721 2 3 1 0
722 2 15 1 0
723 3 4 2 0
724 4 5 1 0
725 5 6 2 0
726 5 7 1 0
727 6 14 1 0
728 7 8 1 0
729 8 9 2 0
730 8 13 1 0
731 9 10 1 0
732 10 11 2 0
733 10 16 1 0
734 11 12 1 0
735 12 13 2 0
736 13 22 1 0
737 16 17 1 0
738 17 18 1 0
739 18 19 1 0
740 19 20 1 0
741 20 21 1 0
742 21 24 1 0
743 22 23 1 0
744 M END
745 > <Name> (11)
746 29-3b
747
748 > <Family> (11)
749 Q
750
751 > <PC_uM> (11)
752 14.000000
753
754 > <TG_uM> (11)
755 9.200000
756
757 > <RL_uM> (11)
758 29.000000
759
760 > <set> (11)
761 0
762
763 > <Similarity> (11)
764 0.48036951501154734
765
766 $$$$
767 29-3c
768 RDKit 3D
769
770 25 26 0 0 0 0 0 0 0 0999 V2000
771 -0.6148 -3.3307 5.1653 N 0 0 0 0 0 0 0 0 0 0 0 0
772 -1.1454 -4.3998 4.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
773 -0.6186 -5.0008 3.4992 N 0 0 0 0 0 0 0 0 0 0 0 0
774 0.5239 -4.4731 3.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
775 1.1558 -3.3711 3.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
776 0.5257 -2.8231 4.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
777 2.4341 -2.8453 2.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
778 2.3248 -1.5127 2.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
779 1.2330 -1.2624 1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
780 1.1116 -0.0590 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
781 2.1055 0.9037 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
782 3.2141 0.6618 1.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
783 3.3371 -0.5393 2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
784 1.0439 -1.7178 5.3249 N 0 0 0 0 0 0 0 0 0 0 0 0
785 -2.2961 -4.9149 5.0772 N 0 0 0 0 0 0 0 0 0 0 0 0
786 -0.0089 0.0374 -0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
787 -0.2795 1.3067 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
788 -1.6302 1.1929 -1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
789 -2.0565 2.5082 -2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
790 -3.4076 2.3575 -2.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
791 -3.8664 3.6723 -3.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
792 4.3973 -0.8523 3.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
793 5.4955 0.0578 3.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
794 -5.2163 3.5052 -4.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
795 -5.6913 4.8111 -4.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
796 1 2 2 0
797 1 6 1 0
798 2 3 1 0
799 2 15 1 0
800 3 4 2 0
801 4 5 1 0
802 5 6 2 0
803 5 7 1 0
804 6 14 1 0
805 7 8 1 0
806 8 9 2 0
807 8 13 1 0
808 9 10 1 0
809 10 11 2 0
810 10 16 1 0
811 11 12 1 0
812 12 13 2 0
813 13 22 1 0
814 16 17 1 0
815 17 18 1 0
816 18 19 1 0
817 19 20 1 0
818 20 21 1 0
819 21 24 1 0
820 22 23 1 0
821 24 25 1 0
822 M END
823 > <Name> (12)
824 29-3c
825
826 > <Family> (12)
827 Q
828
829 > <PC_uM> (12)
830 5.600000
831
832 > <TG_uM> (12)
833 5.000000
834
835 > <RL_uM> (12)
836 11.000000
837
838 > <set> (12)
839 0
840
841 > <Similarity> (12)
842 0.48152424942263278
843
844 $$$$
845 29-3d
846 RDKit 3D
847
848 26 27 0 0 0 0 0 0 0 0999 V2000
849 0.0265 -3.4332 5.8161 N 0 0 0 0 0 0 0 0 0 0 0 0
850 -0.5807 -4.4499 5.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
851 -0.1308 -5.0298 4.0877 N 0 0 0 0 0 0 0 0 0 0 0 0
852 1.0115 -4.5329 3.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
853 1.7150 -3.4793 4.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
854 1.1638 -2.9552 5.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
855 2.9821 -2.9778 3.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
856 2.8724 -1.6327 2.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
857 1.7985 -1.3849 1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
858 1.6651 -0.1647 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
859 2.6333 0.8166 1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
860 3.7242 0.5786 2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
861 3.8588 -0.6404 2.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
862 1.7646 -1.9061 5.9624 N 0 0 0 0 0 0 0 0 0 0 0 0
863 -1.7334 -4.9297 5.7422 N 0 0 0 0 0 0 0 0 0 0 0 0
864 0.5607 -0.0655 0.4293 O 0 0 0 0 0 0 0 0 0 0 0 0
865 0.2667 1.2254 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
866 -1.0761 1.1229 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
867 -1.5212 2.4596 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
868 -2.8626 2.3165 -2.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
869 -3.3444 3.6446 -2.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
870 4.9069 -0.9514 3.7558 O 0 0 0 0 0 0 0 0 0 0 0 0
871 5.9922 -0.0279 3.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
872 -4.6727 3.4632 -3.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
873 -5.1894 4.7810 -4.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
874 -6.4931 4.5790 -4.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
875 1 2 2 0
876 1 6 1 0
877 2 3 1 0
878 2 15 1 0
879 3 4 2 0
880 4 5 1 0
881 5 6 2 0
882 5 7 1 0
883 6 14 1 0
884 7 8 1 0
885 8 9 2 0
886 8 13 1 0
887 9 10 1 0
888 10 11 2 0
889 10 16 1 0
890 11 12 1 0
891 12 13 2 0
892 13 22 1 0
893 16 17 1 0
894 17 18 1 0
895 18 19 1 0
896 19 20 1 0
897 20 21 1 0
898 21 24 1 0
899 22 23 1 0
900 24 25 1 0
901 25 26 1 0
902 M END
903 > <Name> (13)
904 29-3d
905
906 > <Family> (13)
907 Q
908
909 > <PC_uM> (13)
910 44.000000
911
912 > <TG_uM> (13)
913 15.000000
914
915 > <RL_uM> (13)
916 30.000000
917
918 > <set> (13)
919 0
920
921 > <Similarity> (13)
922 0.48152424942263278
923
924 $$$$
925 29-3e
926 RDKit 3D
927
928 27 28 0 0 0 0 0 0 0 0999 V2000
929 0.4284 -3.9815 5.7845 N 0 0 0 0 0 0 0 0 0 0 0 0
930 -0.2048 -4.9799 5.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
931 0.2344 -5.5736 4.0533 N 0 0 0 0 0 0 0 0 0 0 0 0
932 1.3874 -5.1026 3.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
933 2.1133 -4.0650 4.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
934 1.5769 -3.5292 5.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
935 3.3817 -3.5818 3.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
936 3.2796 -2.2271 2.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
937 2.2073 -1.9675 1.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
938 2.0667 -0.7331 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
939 3.0250 0.2511 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
940 4.1169 0.0009 2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
941 4.2585 -1.2320 2.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
942 2.2031 -2.4967 5.9331 N 0 0 0 0 0 0 0 0 0 0 0 0
943 -1.3774 -5.4217 5.6936 N 0 0 0 0 0 0 0 0 0 0 0 0
944 0.9643 -0.6241 0.4375 O 0 0 0 0 0 0 0 0 0 0 0 0
945 0.6497 0.6803 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
946 -0.6813 0.5726 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
947 -1.1436 1.9170 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
948 -2.4682 1.7628 -2.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
949 -2.9764 3.0987 -2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
950 5.3029 -1.5521 3.7628 O 0 0 0 0 0 0 0 0 0 0 0 0
951 6.3797 -0.6192 3.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
952 -4.3113 2.9202 -3.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
953 -4.8576 4.2535 -3.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
954 -6.1921 4.0640 -4.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
955 -6.7471 5.3878 -5.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
956 1 2 2 0
957 1 6 1 0
958 2 3 1 0
959 2 15 1 0
960 3 4 2 0
961 4 5 1 0
962 5 6 2 0
963 5 7 1 0
964 6 14 1 0
965 7 8 1 0
966 8 9 2 0
967 8 13 1 0
968 9 10 1 0
969 10 11 2 0
970 10 16 1 0
971 11 12 1 0
972 12 13 2 0
973 13 22 1 0
974 16 17 1 0
975 17 18 1 0
976 18 19 1 0
977 19 20 1 0
978 20 21 1 0
979 21 24 1 0
980 22 23 1 0
981 24 25 1 0
982 25 26 1 0
983 26 27 1 0
984 M END
985 > <Name> (14)
986 29-3e
987
988 > <Family> (14)
989 Q
990
991 > <PC_uM> (14)
992 51.000000
993
994 > <TG_uM> (14)
995 32.000000
996
997 > <RL_uM> (14)
998 86.000000
999
1000 > <set> (14)
1001 0
1002
1003 > <Similarity> (14)
1004 0.48152424942263278
1005
1006 $$$$
1007 29-3g
1008 RDKit 3D
1009
1010 25 26 0 0 0 0 0 0 0 0999 V2000
1011 -1.5661 -3.1799 4.4843 N 0 0 0 0 0 0 0 0 0 0 0 0
1012 -1.9681 -4.3009 3.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
1013 -1.3053 -4.8982 2.8889 N 0 0 0 0 0 0 0 0 0 0 0 0
1014 -0.1594 -4.3093 2.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
1015 0.3461 -3.1500 3.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
1016 -0.4192 -2.6118 4.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
1017 1.6414 -2.5608 2.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
1018 1.5447 -1.2901 1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
1019 0.4385 -1.0554 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
1020 0.3510 0.0946 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
1021 1.3950 1.0123 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
1022 2.5157 0.7847 0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
1023 2.6029 -0.3585 1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
1024 -0.0377 -1.4523 4.7316 N 0 0 0 0 0 0 0 0 0 0 0 0
1025 -3.1273 -4.8756 4.3019 N 0 0 0 0 0 0 0 0 0 0 0 0
1026 -0.7923 0.1954 -0.6517 O 0 0 0 0 0 0 0 0 0 0 0 0
1027 -0.9990 1.4225 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
1028 -2.3848 1.3623 -1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
1029 -2.7103 2.6433 -2.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
1030 -4.1067 2.5848 -3.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
1031 3.6737 -0.6573 2.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
1032 4.7683 0.2571 2.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
1033 -4.4399 3.8566 -4.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
1034 -5.2223 4.7168 -3.7212 O 0 0 0 0 0 0 0 0 0 0 0 0
1035 -3.7737 3.9714 -5.2687 O 0 0 0 0 0 0 0 0 0 0 0 0
1036 1 2 2 0
1037 1 6 1 0
1038 2 3 1 0
1039 2 15 1 0
1040 3 4 2 0
1041 4 5 1 0
1042 5 6 2 0
1043 5 7 1 0
1044 6 14 1 0
1045 7 8 1 0
1046 8 9 2 0
1047 8 13 1 0
1048 9 10 1 0
1049 10 11 2 0
1050 10 16 1 0
1051 11 12 1 0
1052 12 13 2 0
1053 13 21 1 0
1054 16 17 1 0
1055 17 18 1 0
1056 18 19 1 0
1057 19 20 1 0
1058 20 23 1 0
1059 21 22 1 0
1060 23 24 2 0
1061 23 25 1 0
1062 M END
1063 > <Name> (15)
1064 29-3g
1065
1066 > <Family> (15)
1067 Q
1068
1069 > <PC_uM> (15)
1070 0.049000
1071
1072 > <TG_uM> (15)
1073 0.110000
1074
1075 > <RL_uM> (15)
1076 3.900000
1077
1078 > <set> (15)
1079 0
1080
1081 > <Similarity> (15)
1082 0.49537037037037035
1083
1084 $$$$
1085 29-3f
1086 RDKit 3D
1087
1088 24 25 0 0 0 0 0 0 0 0999 V2000
1089 -1.9399 -1.7265 4.6344 N 0 0 0 0 0 0 0 0 0 0 0 0
1090 -2.6653 -2.1994 3.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
1091 -2.2145 -2.3228 2.3692 N 0 0 0 0 0 0 0 0 0 0 0 0
1092 -0.9456 -1.9254 2.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
1093 -0.1122 -1.4122 3.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
1094 -0.6785 -1.3279 4.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
1095 1.2810 -0.9586 2.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
1096 1.3443 0.4596 2.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
1097 1.1524 0.6680 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
1098 1.1773 1.9521 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
1099 1.3698 3.0421 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
1100 1.5684 2.8541 2.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
1101 1.5722 1.5675 3.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
1102 0.0502 -0.8875 5.4796 N 0 0 0 0 0 0 0 0 0 0 0 0
1103 -3.9457 -2.5833 3.8698 N 0 0 0 0 0 0 0 0 0 0 0 0
1104 1.0211 2.2634 -1.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
1105 1.0264 1.1668 -1.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
1106 1.0724 1.7392 -3.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
1107 1.0859 0.6346 -4.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
1108 1.7648 1.2982 4.4097 O 0 0 0 0 0 0 0 0 0 0 0 0
1109 2.3761 2.3227 5.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
1110 1.2133 1.2104 -5.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
1111 2.2356 1.2438 -6.4361 O 0 0 0 0 0 0 0 0 0 0 0 0
1112 0.0513 1.7208 -6.2222 O 0 0 0 0 0 0 0 0 0 0 0 0
1113 1 2 2 0
1114 1 6 1 0
1115 2 3 1 0
1116 2 15 1 0
1117 3 4 2 0
1118 4 5 1 0
1119 5 6 2 0
1120 5 7 1 0
1121 6 14 1 0
1122 7 8 1 0
1123 8 9 2 0
1124 8 13 1 0
1125 9 10 1 0
1126 10 11 2 0
1127 10 16 1 0
1128 11 12 1 0
1129 12 13 2 0
1130 13 20 1 0
1131 16 17 1 0
1132 17 18 1 0
1133 18 19 1 0
1134 19 22 1 0
1135 20 21 1 0
1136 22 23 2 0
1137 22 24 1 0
1138 M END
1139 > <Name> (16)
1140 29-3f
1141
1142 > <Family> (16)
1143 Q
1144
1145 > <PC_uM> (16)
1146 0.250000
1147
1148 > <TG_uM> (16)
1149 0.180000
1150
1151 > <RL_uM> (16)
1152 2.600000
1153
1154 > <set> (16)
1155 1
1156
1157 > <Similarity> (16)
1158 0.49017341040462425
1159
1160 $$$$
1161 50-19
1162 RDKit 3D
1163
1164 15 17 0 0 0 0 0 0 0 0999 V2000
1165 -2.0910 1.1799 -0.1403 N 0 0 0 0 0 0 0 0 0 0 0 0
1166 -2.0533 -0.1550 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
1167 -0.9396 -0.8804 -0.0802 N 0 0 0 0 0 0 0 0 0 0 0 0
1168 0.2230 -0.2005 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
1169 0.2884 1.1962 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
1170 -0.9301 1.8432 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
1171 1.3915 -1.0049 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
1172 2.6088 -0.3515 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
1173 2.7967 1.1129 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
1174 1.6026 1.9077 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
1175 -1.0290 3.2188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1176 -3.2356 -0.8218 -0.2548 N 0 0 0 0 0 0 0 0 0 0 0 0
1177 1.5993 -2.4227 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
1178 2.9321 -2.7704 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
1179 3.9469 -1.4048 0.0327 S 0 0 0 0 0 0 0 0 0 0 0 0
1180 1 2 2 0
1181 1 6 1 0
1182 2 3 1 0
1183 2 12 1 0
1184 3 4 2 0
1185 4 5 1 0
1186 4 7 1 0
1187 5 6 2 0
1188 5 10 1 0
1189 6 11 1 0
1190 7 8 2 0
1191 7 13 1 0
1192 8 9 1 0
1193 8 15 1 0
1194 9 10 1 0
1195 13 14 2 0
1196 14 15 1 0
1197 M END
1198 > <Name> (17)
1199 50-19
1200
1201 > <Family> (17)
1202 misc
1203
1204 > <PC_uM> (17)
1205 >352
1206
1207 > <TG_uM> (17)
1208 101.000000
1209
1210 > <RL_uM> (17)
1211 30.000000
1212
1213 > <set> (17)
1214 1
1215
1216 > <Similarity> (17)
1217 0.45128939828080228
1218
1219 $$$$
1220 50-20
1221 RDKit 3D
1222
1223 15 17 0 0 0 0 0 0 0 0999 V2000
1224 -2.8293 0.9659 -0.3168 N 0 0 0 0 0 0 0 0 0 0 0 0
1225 -2.7335 -0.3347 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
1226 -1.6474 -1.0870 -0.4359 N 0 0 0 0 0 0 0 0 0 0 0 0
1227 -0.5817 -0.4622 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
1228 -0.6086 0.8614 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
1229 -1.7659 1.5579 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
1230 -1.8704 2.9027 0.5227 N 0 0 0 0 0 0 0 0 0 0 0 0
1231 -3.8216 -0.9320 -1.1881 N 0 0 0 0 0 0 0 0 0 0 0 0
1232 0.6686 -0.9605 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
1233 1.4630 0.0378 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
1234 0.6939 1.3267 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
1235 1.1954 -2.2587 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
1236 2.5118 -2.5107 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
1237 3.2948 -1.4851 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
1238 2.7730 -0.1995 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
1239 1 2 2 0
1240 1 6 1 0
1241 2 3 1 0
1242 2 8 1 0
1243 3 4 2 0
1244 4 5 1 0
1245 4 9 1 0
1246 5 6 2 0
1247 5 11 1 0
1248 6 7 1 0
1249 9 10 2 0
1250 9 12 1 0
1251 10 11 1 0
1252 10 15 1 0
1253 12 13 2 0
1254 13 14 1 0
1255 14 15 2 0
1256 M END
1257 > <Name> (18)
1258 50-20
1259
1260 > <Family> (18)
1261 misc
1262
1263 > <PC_uM> (18)
1264 >205
1265
1266 > <TG_uM> (18)
1267 20.000000
1268
1269 > <RL_uM> (18)
1270 29.000000
1271
1272 > <set> (18)
1273 1
1274
1275 > <Similarity> (18)
1276 0.56619483763530387
1277
1278 $$$$
1279 51-6
1280 RDKit 3D
1281
1282 20 23 0 0 0 0 0 0 0 0999 V2000
1283 -3.8367 1.1699 -0.6864 N 0 0 0 0 0 0 0 0 0 0 0 0
1284 -3.6639 -0.1482 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
1285 -2.4858 -0.7614 -0.6794 N 0 0 0 0 0 0 0 0 0 0 0 0
1286 -1.4026 -0.0152 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
1287 -1.4650 1.3674 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
1288 -2.7402 1.9242 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
1289 -0.2378 -0.6648 -0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0
1290 0.9372 -0.0106 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
1291 0.9437 1.3839 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
1292 -0.2655 2.0759 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
1293 -2.9635 3.2858 -0.4534 N 0 0 0 0 0 0 0 0 0 0 0 0
1294 -4.7722 -0.9231 -0.9062 N 0 0 0 0 0 0 0 0 0 0 0 0
1295 2.2143 2.1318 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
1296 2.1579 -0.7147 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
1297 3.4082 -0.0477 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
1298 3.4471 1.4468 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
1299 2.1913 -2.1229 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
1300 3.3944 -2.8318 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
1301 4.6055 -2.1506 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
1302 4.6154 -0.7629 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
1303 1 2 2 0
1304 1 6 1 0
1305 2 3 1 0
1306 2 12 1 0
1307 3 4 2 0
1308 4 5 1 0
1309 4 7 1 0
1310 5 6 2 0
1311 5 10 1 0
1312 6 11 1 0
1313 7 8 2 0
1314 8 9 1 0
1315 8 14 1 0
1316 9 10 2 0
1317 9 13 1 0
1318 13 16 1 0
1319 14 15 2 0
1320 14 17 1 0
1321 15 16 1 0
1322 15 20 1 0
1323 17 18 2 0
1324 18 19 1 0
1325 19 20 2 0
1326 M END
1327 > <Name> (19)
1328 51-6
1329
1330 > <Family> (19)
1331 misc
1332
1333 > <PC_uM> (19)
1334 15.800000
1335
1336 > <TG_uM> (19)
1337 0.180000
1338
1339 > <RL_uM> (19)
1340 0.640000
1341
1342 > <set> (19)
1343 0
1344
1345 > <Similarity> (19)
1346 0.45868945868945871
1347
1348 $$$$
1349 51-7
1350 RDKit 3D
1351
1352 22 25 0 0 0 0 0 0 0 0999 V2000
1353 -3.8651 2.1238 -0.3994 N 0 0 0 0 0 0 0 0 0 0 0 0
1354 -3.6826 0.8192 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
1355 -2.5006 0.2096 -0.5679 N 0 0 0 0 0 0 0 0 0 0 0 0
1356 -1.4218 0.9475 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
1357 -1.4943 2.3156 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
1358 -2.7778 2.8640 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
1359 -0.2500 0.3045 -0.3482 N 0 0 0 0 0 0 0 0 0 0 0 0
1360 0.9230 0.9545 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
1361 0.9218 2.3355 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
1362 -0.2948 3.0188 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
1363 -3.0061 4.2181 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0
1364 -4.7842 0.0555 -0.8257 N 0 0 0 0 0 0 0 0 0 0 0 0
1365 2.1957 3.0678 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
1366 2.1499 0.2579 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
1367 3.3920 0.9349 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
1368 3.4163 2.4421 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
1369 2.1964 -1.1525 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
1370 3.4023 -1.8661 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
1371 4.6062 -1.1701 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
1372 4.6020 0.2245 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
1373 3.2621 -3.2270 -0.2497 O 0 0 0 0 0 0 0 0 0 0 0 0
1374 4.4639 -3.9964 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
1375 1 2 2 0
1376 1 6 1 0
1377 2 3 1 0
1378 2 12 1 0
1379 3 4 2 0
1380 4 5 1 0
1381 4 7 1 0
1382 5 6 2 0
1383 5 10 1 0
1384 6 11 1 0
1385 7 8 2 0
1386 8 9 1 0
1387 8 14 1 0
1388 9 10 2 0
1389 9 13 1 0
1390 13 16 1 0
1391 14 15 2 0
1392 14 17 1 0
1393 15 16 1 0
1394 15 20 1 0
1395 17 18 2 0
1396 18 19 1 0
1397 18 21 1 0
1398 19 20 2 0
1399 21 22 1 0
1400 M END
1401 > <Name> (20)
1402 51-7
1403
1404 > <Family> (20)
1405 misc
1406
1407 > <PC_uM> (20)
1408 38.400000
1409
1410 > <TG_uM> (20)
1411 0.570000
1412
1413 > <RL_uM> (20)
1414 3.200000
1415
1416 > <set> (20)
1417 0
1418
1419 > <Similarity> (20)
1420 0.46771978021978022
1421
1422 $$$$
1423 51-9
1424 RDKit 3D
1425
1426 22 25 0 0 0 0 0 0 0 0999 V2000
1427 -4.7057 1.1215 -1.1162 N 0 0 0 0 0 0 0 0 0 0 0 0
1428 -4.4955 -0.1924 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
1429 -3.3107 -0.7737 -0.9857 N 0 0 0 0 0 0 0 0 0 0 0 0
1430 -2.2608 0.0025 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
1431 -2.3634 1.3835 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
1432 -3.6410 1.9056 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
1433 -1.0890 -0.6148 -0.5815 N 0 0 0 0 0 0 0 0 0 0 0 0
1434 0.0558 0.0708 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
1435 0.0189 1.4645 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
1436 -1.1986 2.1245 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
1437 -3.9045 3.2621 -0.8514 N 0 0 0 0 0 0 0 0 0 0 0 0
1438 -5.5701 -0.9978 -1.3728 N 0 0 0 0 0 0 0 0 0 0 0 0
1439 1.2433 2.2458 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
1440 1.2864 -0.5998 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
1441 2.5297 0.0902 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
1442 2.5294 1.5883 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
1443 1.3311 -2.0030 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
1444 2.5327 -2.6915 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
1445 3.7368 -1.9960 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
1446 3.7491 -0.6069 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
1447 4.8843 0.1614 0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0
1448 6.1324 -0.5126 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
1449 1 2 2 0
1450 1 6 1 0
1451 2 3 1 0
1452 2 12 1 0
1453 3 4 2 0
1454 4 5 1 0
1455 4 7 1 0
1456 5 6 2 0
1457 5 10 1 0
1458 6 11 1 0
1459 7 8 2 0
1460 8 9 1 0
1461 8 14 1 0
1462 9 10 2 0
1463 9 13 1 0
1464 13 16 1 0
1465 14 15 2 0
1466 14 17 1 0
1467 15 16 1 0
1468 15 20 1 0
1469 17 18 2 0
1470 18 19 1 0
1471 19 20 2 0
1472 20 21 1 0
1473 21 22 1 0
1474 M END
1475 > <Name> (21)
1476 51-9
1477
1478 > <Family> (21)
1479 misc
1480
1481 > <PC_uM> (21)
1482 8.600000
1483
1484 > <TG_uM> (21)
1485 0.150000
1486
1487 > <RL_uM> (21)
1488 0.600000
1489
1490 > <set> (21)
1491 0
1492
1493 > <Similarity> (21)
1494 0.46390374331550804
1495
1496 $$$$
1497 51-8
1498 RDKit 3D
1499
1500 22 25 0 0 0 0 0 0 0 0999 V2000
1501 -4.4276 1.4179 -0.7291 N 0 0 0 0 0 0 0 0 0 0 0 0
1502 -4.2512 0.1010 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
1503 -3.0741 -0.5114 -0.7139 N 0 0 0 0 0 0 0 0 0 0 0 0
1504 -1.9938 0.2359 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
1505 -2.0602 1.6174 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
1506 -3.3394 2.1698 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
1507 -0.8270 -0.4112 -0.4641 N 0 0 0 0 0 0 0 0 0 0 0 0
1508 0.3473 0.2456 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
1509 0.3523 1.6400 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
1510 -0.8595 2.3291 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
1511 -3.5608 3.5342 -0.4800 N 0 0 0 0 0 0 0 0 0 0 0 0
1512 -5.3542 -0.6735 -0.9970 N 0 0 0 0 0 0 0 0 0 0 0 0
1513 1.6253 2.3908 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
1514 1.5701 -0.4562 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
1515 2.8170 0.2110 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
1516 2.8536 1.7051 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
1517 1.6102 -1.8631 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
1518 2.8170 -2.5749 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
1519 4.0308 -1.8972 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
1520 4.0255 -0.5062 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
1521 5.2722 -2.4665 -0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
1522 5.3214 -3.8885 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
1523 1 2 2 0
1524 1 6 1 0
1525 2 3 1 0
1526 2 12 1 0
1527 3 4 2 0
1528 4 5 1 0
1529 4 7 1 0
1530 5 6 2 0
1531 5 10 1 0
1532 6 11 1 0
1533 7 8 2 0
1534 8 9 1 0
1535 8 14 1 0
1536 9 10 2 0
1537 9 13 1 0
1538 13 16 1 0
1539 14 15 2 0
1540 14 17 1 0
1541 15 16 1 0
1542 15 20 1 0
1543 17 18 2 0
1544 18 19 1 0
1545 19 20 2 0
1546 19 21 1 0
1547 21 22 1 0
1548 M END
1549 > <Name> (22)
1550 51-8
1551
1552 > <Family> (22)
1553 misc
1554
1555 > <PC_uM> (22)
1556 6.700000
1557
1558 > <TG_uM> (22)
1559 0.110000
1560
1561 > <RL_uM> (22)
1562 0.240000
1563
1564 > <set> (22)
1565 0
1566
1567 > <Similarity> (22)
1568 0.46159169550173013
1569
1570 $$$$