Mercurial > repos > bgruening > ctb_im_xcos

comparison test-data/screen_output2.sdf @ 0:73164cea9b60 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 05:22:23 -0400
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:73164cea9b60
1 1-7364
2 RDKit 3D
3
4 17 18 0 0 0 0 0 0 0 0999 V2000
5 -2.7897 -0.3579 0.5077 N 0 0 0 0 0 0 0 0 0 0 0 0
6 -2.8038 -1.6260 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
7 -1.7302 -2.2898 -0.3303 N 0 0 0 0 0 0 0 0 0 0 0 0
8 -0.5505 -1.6232 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
9 -0.4246 -0.2980 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
10 -1.6095 0.2884 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
11 0.8560 0.4222 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
12 1.7528 0.3416 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
13 2.9770 1.0201 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
14 3.3185 1.7913 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
15 2.4338 1.8805 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
16 1.2124 1.2015 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
17 -3.9916 -2.2886 0.1130 N 0 0 0 0 0 0 0 0 0 0 0 0
18 -1.6671 1.6118 0.9004 N 0 0 0 0 0 0 0 0 0 0 0 0
19 4.8129 2.6537 -0.1514 Cl 0 0 0 0 0 0 0 0 0 0 0 0
20 0.6285 -2.4088 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
21 4.0227 0.8619 2.4406 Cl 0 0 0 0 0 0 0 0 0 0 0 0
22 1 2 2 0
23 1 6 1 0
24 2 3 1 0
25 2 13 1 0
26 3 4 2 0
27 4 5 1 0
28 4 16 1 0
29 5 6 2 0
30 5 7 1 0
31 6 14 1 0
32 7 8 2 0
33 7 12 1 0
34 8 9 1 0
35 9 10 2 0
36 9 17 1 0
37 10 11 1 0
38 10 15 1 0
39 11 12 2 0
40 M END
41 > <Name> (1)
42 1-7364
43
44 > <Family> (1)
45 A
46
47 > <PC_uM> (1)
48 1.68
49
50 > <TG_uM> (1)
51 3.7
52
53 > <RL_uM> (1)
54 0.32
55
56 > <set> (1)
57 1
58
59 > <Similarity> (1)
60 0.79189944134078216
61
62 $$$$
63 1-211804
64 RDKit 3D
65
66 19 20 0 0 0 0 0 0 0 0999 V2000
67 -2.8152 -0.2407 0.4681 N 0 0 0 0 0 0 0 0 0 0 0 0
68 -2.8282 -1.5194 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
69 -1.7486 -2.1980 -0.2789 N 0 0 0 0 0 0 0 0 0 0 0 0
70 -0.5526 -1.5361 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
71 -0.4375 -0.1982 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
72 -1.6336 0.4019 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
73 0.8389 0.5312 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
74 1.6936 0.5056 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
75 2.9081 1.1985 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
76 3.2777 1.9275 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
77 2.4424 1.9703 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
78 1.2282 1.2769 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
79 -4.0175 -2.1769 0.1051 N 0 0 0 0 0 0 0 0 0 0 0 0
80 -1.7000 1.7369 0.8267 N 0 0 0 0 0 0 0 0 0 0 0 0
81 4.7721 2.7808 0.0240 Cl 0 0 0 0 0 0 0 0 0 0 0 0
82 0.6707 -2.3199 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
83 1.3156 -1.7756 -1.8159 F 0 0 0 0 0 0 0 0 0 0 0 0
84 0.3858 -3.6079 -1.1188 F 0 0 0 0 0 0 0 0 0 0 0 0
85 1.6236 -2.4506 0.2370 F 0 0 0 0 0 0 0 0 0 0 0 0
86 1 2 2 0
87 1 6 1 0
88 2 3 1 0
89 2 13 1 0
90 3 4 2 0
91 4 5 1 0
92 4 16 1 0
93 5 6 2 0
94 5 7 1 0
95 6 14 1 0
96 7 8 2 0
97 7 12 1 0
98 8 9 1 0
99 9 10 2 0
100 10 11 1 0
101 10 15 1 0
102 11 12 2 0
103 16 17 1 0
104 16 18 1 0
105 16 19 1 0
106 M END
107 > <Name> (2)
108 1-211804
109
110 > <Family> (2)
111 A
112
113 > <PC_uM> (2)
114 >42
115
116 > <TG_uM> (2)
117 >42
118
119 > <RL_uM> (2)
120 >42
121
122 > <set> (2)
123 2
124
125 > <Similarity> (2)
126 0.71304347826086956
127
128 $$$$
129 1-302325
130 RDKit 3D
131
132 20 21 0 0 0 0 0 0 0 0999 V2000
133 -3.0757 0.2187 0.7563 N 0 0 0 0 0 0 0 0 0 0 0 0
134 -3.1890 -1.0708 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
135 -2.1933 -1.8189 -0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0
136 -0.9864 -1.2284 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
137 -0.7628 0.1157 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
138 -1.8716 0.7957 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
139 0.5396 0.7690 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
140 1.5014 0.7823 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
141 2.7367 1.4081 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
142 3.0447 2.0298 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
143 2.0876 2.0182 -1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
144 0.8491 1.3944 -1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
145 -4.4003 -1.6656 0.6121 N 0 0 0 0 0 0 0 0 0 0 0 0
146 -1.8277 2.1449 0.8990 N 0 0 0 0 0 0 0 0 0 0 0 0
147 4.5427 2.8338 -0.8171 Cl 0 0 0 0 0 0 0 0 0 0 0 0
148 3.6984 1.3936 1.7679 N 0 0 0 0 0 0 0 0 0 0 0 0
149 4.6536 0.6022 1.6769 O 0 0 0 0 0 0 0 0 0 0 0 0
150 3.4952 2.1556 2.7299 O 0 0 0 0 0 0 0 0 0 0 0 0
151 -0.2667 -3.5429 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
152 0.1272 -2.0965 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
153 1 2 2 0
154 1 6 1 0
155 2 3 1 0
156 2 13 1 0
157 3 4 2 0
158 4 5 1 0
159 4 20 1 0
160 5 6 2 0
161 5 7 1 0
162 6 14 1 0
163 7 8 2 0
164 7 12 1 0
165 8 9 1 0
166 9 10 2 0
167 9 16 1 0
168 10 11 1 0
169 10 15 1 0
170 11 12 2 0
171 16 17 2 0
172 16 18 1 0
173 19 20 1 0
174 M CHG 2 16 1 18 -1
175 M END
176 > <Name> (3)
177 1-302325
178
179 > <Family> (3)
180 A
181
182 > <PC_uM> (3)
183 0.850000
184
185 > <TG_uM> (3)
186 0.013000
187
188 > <RL_uM> (3)
189 0.015000
190
191 > <set> (3)
192 1
193
194 > <Similarity> (3)
195 0.76733254994124556
196
197 $$$$
198 1-330465
199 RDKit 3D
200
201 22 23 0 0 0 0 0 0 0 0999 V2000
202 -3.8931 -0.0494 1.6490 N 0 0 0 0 0 0 0 0 0 0 0 0
203 -4.2372 -1.1798 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
204 -3.4473 -1.8485 0.1953 N 0 0 0 0 0 0 0 0 0 0 0 0
205 -2.2124 -1.3412 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
206 -1.7544 -0.1644 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
207 -2.6615 0.4387 1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
208 -0.4229 0.4010 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
209 0.7052 -0.0629 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
210 1.9880 0.4567 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
211 2.1274 1.4820 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
212 1.0165 1.9595 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
213 -0.2489 1.4214 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
214 -5.4764 -1.6863 1.2750 N 0 0 0 0 0 0 0 0 0 0 0 0
215 -2.3798 1.6336 2.0531 N 0 0 0 0 0 0 0 0 0 0 0 0
216 3.6702 2.1892 -0.5496 Cl 0 0 0 0 0 0 0 0 0 0 0 0
217 -1.6148 -1.6688 -2.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
218 -1.3884 -2.1320 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
219 3.0930 -0.0193 1.4667 N 0 0 0 0 0 0 0 0 0 0 0 0
220 3.4130 -1.1575 1.0714 N 0 0 0 0 0 0 0 0 0 0 0 0
221 4.4906 -1.6828 1.7277 N 0 0 0 0 0 0 0 0 0 0 0 0
222 5.3683 -0.8746 2.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
223 5.0115 -2.9292 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
224 1 2 2 0
225 1 6 1 0
226 2 3 1 0
227 2 13 1 0
228 3 4 2 0
229 4 5 1 0
230 4 17 1 0
231 5 6 2 0
232 5 7 1 0
233 6 14 1 0
234 7 8 2 0
235 7 12 1 0
236 8 9 1 0
237 9 10 2 0
238 9 18 1 0
239 10 11 1 0
240 10 15 1 0
241 11 12 2 0
242 16 17 1 0
243 18 19 2 0
244 19 20 1 0
245 20 21 1 0
246 20 22 1 0
247 M END
248 > <Name> (4)
249 1-330465
250
251 > <Family> (4)
252 A
253
254 > <PC_uM> (4)
255 2.800000
256
257 > <TG_uM> (4)
258 0.310000
259
260 > <RL_uM> (4)
261 18.900000
262
263 > <set> (4)
264 0
265
266 > <Similarity> (4)
267 0.78485576923076927
268
269 $$$$
270 1-372950
271 RDKit 3D
272
273 22 23 0 0 0 0 0 0 0 0999 V2000
274 -3.8186 -0.7986 0.8377 N 0 0 0 0 0 0 0 0 0 0 0 0
275 -4.2911 -1.5475 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
276 -3.6220 -1.8159 -1.2778 N 0 0 0 0 0 0 0 0 0 0 0 0
277 -2.3787 -1.2886 -1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
278 -1.7914 -0.4914 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
279 -2.5789 -0.2931 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
280 -0.4492 0.0933 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
281 0.6975 -0.6604 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
282 1.9852 -0.1195 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
283 2.1212 1.2012 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
284 0.9932 1.9660 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
285 -0.2828 1.4157 -1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
286 -5.5388 -2.0724 -0.0251 N 0 0 0 0 0 0 0 0 0 0 0 0
287 -2.1626 0.5063 1.7543 N 0 0 0 0 0 0 0 0 0 0 0 0
288 3.6791 1.9238 -1.0490 Cl 0 0 0 0 0 0 0 0 0 0 0 0
289 -2.0053 -0.5635 -3.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
290 -1.6975 -1.6028 -2.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
291 3.0918 -0.9409 -0.0814 N 0 0 0 0 0 0 0 0 0 0 0 0
292 3.5717 -0.8165 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
293 4.6423 -1.5102 1.6237 N 0 0 0 0 0 0 0 0 0 0 0 0
294 5.2808 -2.5756 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
295 5.0154 -1.4002 3.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
296 1 2 2 0
297 1 6 1 0
298 2 3 1 0
299 2 13 1 0
300 3 4 2 0
301 4 5 1 0
302 4 17 1 0
303 5 6 2 0
304 5 7 1 0
305 6 14 1 0
306 7 8 2 0
307 7 12 1 0
308 8 9 1 0
309 9 10 2 0
310 9 18 1 0
311 10 11 1 0
312 10 15 1 0
313 11 12 2 0
314 16 17 1 0
315 18 19 2 0
316 19 20 1 0
317 20 21 1 0
318 20 22 1 0
319 M END
320 > <Name> (5)
321 1-372950
322
323 > <Family> (5)
324 A
325
326 > <PC_uM> (5)
327 10.600000
328
329 > <TG_uM> (5)
330 1.600000
331
332 > <RL_uM> (5)
333 3.500000
334
335 > <set> (5)
336 1
337
338 > <Similarity> (5)
339 0.77645659928656363
340
341 $$$$
342 1-372955
343 RDKit 3D
344
345 22 24 0 0 0 0 0 0 0 0999 V2000
346 -4.2097 -1.4619 -1.2328 N 0 0 0 0 0 0 0 0 0 0 0 0
347 -4.2365 -2.7260 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
348 -3.1843 -3.3751 -0.3180 N 0 0 0 0 0 0 0 0 0 0 0 0
349 -2.0093 -2.7006 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
350 -1.8737 -1.3746 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
351 -3.0378 -0.8047 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
352 -0.6095 -0.6312 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
353 0.3670 -0.7409 -1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
354 1.5764 -0.0360 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
355 1.8549 0.8117 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
356 0.8671 0.9112 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
357 -0.3437 0.2091 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
358 -5.4149 -3.4007 -0.8945 N 0 0 0 0 0 0 0 0 0 0 0 0
359 -3.0867 0.5148 -1.5734 N 0 0 0 0 0 0 0 0 0 0 0 0
360 3.0530 1.5150 -0.2507 N 0 0 0 0 0 0 0 0 0 0 0 0
361 -0.8167 -3.3428 1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
362 -0.8709 -3.4885 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
363 4.2391 1.0654 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
364 5.5158 1.5718 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
365 5.4797 3.0810 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
366 4.2357 3.4746 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
367 2.9631 2.9672 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
368 1 2 2 0
369 1 6 1 0
370 2 3 1 0
371 2 13 1 0
372 3 4 2 0
373 4 5 1 0
374 4 17 1 0
375 5 6 2 0
376 5 7 1 0
377 6 14 1 0
378 7 8 2 0
379 7 12 1 0
380 8 9 1 0
381 9 10 2 0
382 10 11 1 0
383 10 15 1 0
384 11 12 2 0
385 15 18 1 0
386 15 22 1 0
387 16 17 1 0
388 18 19 1 0
389 19 20 1 0
390 20 21 1 0
391 21 22 1 0
392 M END
393 > <Name> (6)
394 1-372955
395
396 > <Family> (6)
397 A
398
399 > <PC_uM> (6)
400 12.000000
401
402 > <TG_uM> (6)
403 67.600000
404
405 > <RL_uM> (6)
406 0.940000
407
408 > <set> (6)
409 2
410
411 > <Similarity> (6)
412 0.7807351077313055
413
414 $$$$
415 2-24a
416 RDKit 3D
417
418 25 27 0 0 0 0 0 0 0 0999 V2000
419 -4.7152 -0.5188 1.0232 N 0 0 0 0 0 0 0 0 0 0 0 0
420 -5.1642 -1.6012 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
421 -4.5344 -2.1934 -0.6235 N 0 0 0 0 0 0 0 0 0 0 0 0
422 -3.3603 -1.6538 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
423 -2.8050 -0.5200 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
424 -3.5429 0.0009 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
425 -1.5402 0.0806 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
426 -0.3068 -0.4117 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
427 0.9220 0.1361 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
428 0.8886 1.2164 -1.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
429 -0.3291 1.7224 -2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
430 -1.5339 1.1616 -1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
431 -6.3441 -2.1382 0.8015 N 0 0 0 0 0 0 0 0 0 0 0 0
432 -3.1508 1.1446 1.2897 N 0 0 0 0 0 0 0 0 0 0 0 0
433 2.3329 1.9187 -2.3920 Cl 0 0 0 0 0 0 0 0 0 0 0 0
434 -3.1896 -1.7980 -3.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
435 -2.7198 -2.3592 -2.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
436 2.0889 -0.3802 -0.2709 N 0 0 0 0 0 0 0 0 0 0 0 0
437 2.8447 0.4656 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
438 4.0813 -0.2742 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
439 5.2042 -0.3662 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
440 6.3449 -1.0545 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
441 6.3735 -1.6615 1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
442 5.2609 -1.5856 2.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
443 4.1185 -0.8984 2.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
444 1 2 2 0
445 1 6 1 0
446 2 3 1 0
447 2 13 1 0
448 3 4 2 0
449 4 5 1 0
450 4 17 1 0
451 5 6 2 0
452 5 7 1 0
453 6 14 1 0
454 7 8 2 0
455 7 12 1 0
456 8 9 1 0
457 9 10 2 0
458 9 18 1 0
459 10 11 1 0
460 10 15 1 0
461 11 12 2 0
462 16 17 1 0
463 18 19 1 0
464 19 20 1 0
465 20 21 2 0
466 20 25 1 0
467 21 22 1 0
468 22 23 2 0
469 23 24 1 0
470 24 25 2 0
471 M END
472 > <Name> (7)
473 2-24a
474
475 > <Family> (7)
476 A
477
478 > <PC_uM> (7)
479 0.120000
480
481 > <TG_uM> (7)
482 0.070000
483
484 > <RL_uM> (7)
485 0.630000
486
487 > <set> (7)
488 1
489
490 > <Similarity> (7)
491 0.75143843498273877
492
493 $$$$
494 3-8
495 RDKit 3D
496
497 20 21 0 0 0 0 0 0 0 0999 V2000
498 -3.0765 0.1894 0.7507 N 0 0 0 0 0 0 0 0 0 0 0 0
499 -3.1774 -1.0994 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
500 -2.1740 -1.8358 -0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0
501 -0.9726 -1.2330 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
502 -0.7619 0.1115 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
503 -1.8777 0.7785 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
504 0.5345 0.7781 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
505 1.5021 0.7798 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
506 2.7304 1.4218 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
507 3.0301 2.0603 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
508 2.0670 2.0606 -1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
509 0.8323 1.4283 -1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
510 -4.3834 -1.7062 0.5946 N 0 0 0 0 0 0 0 0 0 0 0 0
511 -1.8467 2.1262 0.9060 N 0 0 0 0 0 0 0 0 0 0 0 0
512 4.5410 2.8338 -0.8225 Cl 0 0 0 0 0 0 0 0 0 0 0 0
513 -0.2335 -3.5330 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
514 0.1500 -2.0878 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
515 3.6950 1.4011 1.7685 N 0 0 0 0 0 0 0 0 0 0 0 0
516 3.8667 2.4514 2.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
517 4.2739 0.3241 1.9978 O 0 0 0 0 0 0 0 0 0 0 0 0
518 1 2 2 0
519 1 6 1 0
520 2 3 1 0
521 2 13 1 0
522 3 4 2 0
523 4 5 1 0
524 4 17 1 0
525 5 6 2 0
526 5 7 1 0
527 6 14 1 0
528 7 8 2 0
529 7 12 1 0
530 8 9 1 0
531 9 10 2 0
532 9 18 1 0
533 10 11 1 0
534 10 15 1 0
535 11 12 2 0
536 16 17 1 0
537 18 19 2 0
538 18 20 1 0
539 M CHG 2 18 1 20 -1
540 M END
541 > <Name> (8)
542 3-8
543
544 > <Family> (8)
545 A
546
547 > <PC_uM> (8)
548 0.850000
549
550 > <TG_uM> (8)
551 0.013000
552
553 > <RL_uM> (8)
554 0.015000
555
556 > <set> (8)
557 0
558
559 > <Similarity> (8)
560 0.76733254994124556
561
562 $$$$
563 4-4a
564 RDKit 3D
565
566 22 23 0 0 0 0 0 0 0 0999 V2000
567 -4.0888 -0.0523 1.4340 N 0 0 0 0 0 0 0 0 0 0 0 0
568 -4.1450 -1.3048 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
569 -3.2594 -1.8428 0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0
570 -2.2378 -1.0622 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
571 -2.0850 0.2609 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
572 -3.0603 0.7114 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
573 -0.9818 1.1165 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
574 0.2705 1.0802 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
575 1.3406 1.8788 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
576 1.1334 2.7474 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
577 -0.1057 2.7983 -1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
578 -1.1545 1.9864 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
579 -5.1741 -2.0886 1.4043 N 0 0 0 0 0 0 0 0 0 0 0 0
580 -3.0769 2.0120 1.4960 N 0 0 0 0 0 0 0 0 0 0 0 0
581 2.3960 3.7807 -1.7849 Cl 0 0 0 0 0 0 0 0 0 0 0 0
582 -1.5968 -3.1127 -1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
583 -1.2493 -1.6932 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
584 2.5748 1.8263 0.5507 N 0 0 0 0 0 0 0 0 0 0 0 0
585 3.2116 0.8141 0.1980 N 0 0 0 0 0 0 0 0 0 0 0 0
586 4.4319 0.6955 0.8020 N 0 0 0 0 0 0 0 0 0 0 0 0
587 5.0498 1.7882 1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
588 5.2920 -0.3573 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
589 1 2 2 0
590 1 6 1 0
591 2 3 1 0
592 2 13 1 0
593 3 4 2 0
594 4 5 1 0
595 4 17 1 0
596 5 6 2 0
597 5 7 1 0
598 6 14 1 0
599 7 8 2 0
600 7 12 1 0
601 8 9 1 0
602 9 10 2 0
603 9 18 1 0
604 10 11 1 0
605 10 15 1 0
606 11 12 2 0
607 16 17 1 0
608 18 19 2 0
609 19 20 1 0
610 20 21 1 0
611 20 22 1 0
612 M END
613 > <Name> (9)
614 4-4a
615
616 > <Family> (9)
617 A
618
619 > <PC_uM> (9)
620 2.800000
621
622 > <TG_uM> (9)
623 0.310000
624
625 > <RL_uM> (9)
626 18.900000
627
628 > <set> (9)
629 0
630
631 > <Similarity> (9)
632 0.78485576923076927
633
634 $$$$
635 4-4b
636 RDKit 3D
637
638 22 23 0 0 0 0 0 0 0 0999 V2000
639 -4.3282 -0.0848 -1.3082 N 0 0 0 0 0 0 0 0 0 0 0 0
640 -4.4400 -1.3048 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
641 -3.5618 -1.8436 0.0599 N 0 0 0 0 0 0 0 0 0 0 0 0
642 -2.4866 -1.0991 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
643 -2.2738 0.1879 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
644 -3.2483 0.6418 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
645 -1.1128 1.0049 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
646 0.1186 0.8602 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
647 1.2399 1.6195 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
648 1.1105 2.5614 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
649 -0.1059 2.7196 1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
650 -1.2090 1.9444 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
651 -5.5221 -2.0519 -1.1331 N 0 0 0 0 0 0 0 0 0 0 0 0
652 -3.2077 1.9127 -1.5149 N 0 0 0 0 0 0 0 0 0 0 0 0
653 2.4435 3.5519 1.5224 Cl 0 0 0 0 0 0 0 0 0 0 0 0
654 -1.9133 -3.1062 1.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
655 -1.5077 -1.7293 1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
656 2.4410 1.4314 -0.7115 N 0 0 0 0 0 0 0 0 0 0 0 0
657 3.2955 0.6263 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
658 4.5280 0.2988 -0.6780 N 0 0 0 0 0 0 0 0 0 0 0 0
659 5.4737 -0.5032 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
660 5.0538 0.9698 -1.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
661 1 2 2 0
662 1 6 1 0
663 2 3 1 0
664 2 13 1 0
665 3 4 2 0
666 4 5 1 0
667 4 17 1 0
668 5 6 2 0
669 5 7 1 0
670 6 14 1 0
671 7 8 2 0
672 7 12 1 0
673 8 9 1 0
674 9 10 2 0
675 9 18 1 0
676 10 11 1 0
677 10 15 1 0
678 11 12 2 0
679 16 17 1 0
680 18 19 2 0
681 19 20 1 0
682 20 21 1 0
683 20 22 1 0
684 M END
685 > <Name> (10)
686 4-4b
687
688 > <Family> (10)
689 A
690
691 > <PC_uM> (10)
692 10.600000
693
694 > <TG_uM> (10)
695 N/A
696
697 > <RL_uM> (10)
698 3.500000
699
700 > <set> (10)
701 0
702
703 > <Similarity> (10)
704 0.77645659928656363
705
706 $$$$
707 4-4c
708 RDKit 3D
709
710 21 22 0 0 0 0 0 0 0 0999 V2000
711 -3.7499 0.1983 1.4615 N 0 0 0 0 0 0 0 0 0 0 0 0
712 -4.0922 -1.0236 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
713 -3.3828 -1.7575 0.1994 N 0 0 0 0 0 0 0 0 0 0 0 0
714 -2.2407 -1.2232 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
715 -1.7917 0.0467 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
716 -2.6046 0.7155 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
717 -0.5572 0.6380 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
718 0.6867 0.3710 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
719 1.8770 0.9285 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
720 1.8095 1.7515 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
721 0.5813 2.0291 -2.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
722 -0.5933 1.4777 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
723 -5.2428 -1.5598 1.5450 N 0 0 0 0 0 0 0 0 0 0 0 0
724 -2.3228 2.0009 1.4104 N 0 0 0 0 0 0 0 0 0 0 0 0
725 3.2354 2.4473 -2.1943 Cl 0 0 0 0 0 0 0 0 0 0 0 0
726 -2.1012 -3.4107 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
727 -1.4577 -2.0719 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
728 3.1105 0.6122 0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0
729 3.2175 1.2010 1.3283 N 0 0 0 0 0 0 0 0 0 0 0 0
730 4.3894 0.9415 1.9563 N 0 0 0 0 0 0 0 0 0 0 0 0
731 5.4374 0.1040 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
732 1 2 2 0
733 1 6 1 0
734 2 3 1 0
735 2 13 1 0
736 3 4 2 0
737 4 5 1 0
738 4 17 1 0
739 5 6 2 0
740 5 7 1 0
741 6 14 1 0
742 7 8 2 0
743 7 12 1 0
744 8 9 1 0
745 9 10 2 0
746 9 18 1 0
747 10 11 1 0
748 10 15 1 0
749 11 12 2 0
750 16 17 1 0
751 18 19 2 0
752 19 20 1 0
753 20 21 1 0
754 M END
755 > <Name> (11)
756 4-4c
757
758 > <Family> (11)
759 A
760
761 > <PC_uM> (11)
762 4.600000
763
764 > <TG_uM> (11)
765 N/A
766
767 > <RL_uM> (11)
768 2.300000
769
770 > <set> (11)
771 1
772
773 > <Similarity> (11)
774 0.79537149817295982
775
776 $$$$
777 4-10a
778 RDKit 3D
779
780 23 24 0 0 0 0 0 0 0 0999 V2000
781 -4.5425 -0.4007 -1.0417 N 0 0 0 0 0 0 0 0 0 0 0 0
782 -4.6882 -1.6211 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
783 -3.7779 -2.2300 0.2302 N 0 0 0 0 0 0 0 0 0 0 0 0
784 -2.6288 -1.5593 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
785 -2.3775 -0.2769 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
786 -3.3943 0.2517 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
787 -1.1428 0.4658 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
788 0.0262 0.2420 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
789 1.2200 0.9331 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
790 1.2215 1.8881 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
791 0.0672 2.1283 1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
792 -1.1053 1.4211 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
793 -5.8420 -2.2915 -0.7922 N 0 0 0 0 0 0 0 0 0 0 0 0
794 -3.3214 1.5283 -1.3135 N 0 0 0 0 0 0 0 0 0 0 0 0
795 2.6419 2.8007 1.2331 Cl 0 0 0 0 0 0 0 0 0 0 0 0
796 -1.9062 -1.9990 2.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
797 -1.6615 -2.2964 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
798 2.3690 0.6983 -0.9532 N 0 0 0 0 0 0 0 0 0 0 0 0
799 2.8262 -0.4376 -0.7197 N 0 0 0 0 0 0 0 0 0 0 0 0
800 3.9450 -0.7423 -1.4439 N 0 0 0 0 0 0 0 0 0 0 0 0
801 4.5644 -2.0242 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
802 4.7141 0.2557 -2.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
803 5.6721 1.0317 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
804 1 2 2 0
805 1 6 1 0
806 2 3 1 0
807 2 13 1 0
808 3 4 2 0
809 4 5 1 0
810 4 17 1 0
811 5 6 2 0
812 5 7 1 0
813 6 14 1 0
814 7 8 2 0
815 7 12 1 0
816 8 9 1 0
817 9 10 2 0
818 9 18 1 0
819 10 11 1 0
820 10 15 1 0
821 11 12 2 0
822 16 17 1 0
823 18 19 2 0
824 19 20 1 0
825 20 21 1 0
826 20 22 1 0
827 22 23 1 0
828 M END
829 > <Name> (12)
830 4-10a
831
832 > <Family> (12)
833 A
834
835 > <PC_uM> (12)
836 14.100000
837
838 > <TG_uM> (12)
839 N/A
840
841 > <RL_uM> (12)
842 202.000000
843
844 > <set> (12)
845 1
846
847 > <Similarity> (12)
848 0.76643192488262912
849
850 $$$$
851 4-10b
852 RDKit 3D
853
854 24 25 0 0 0 0 0 0 0 0999 V2000
855 -5.1262 -0.3640 -0.4001 N 0 0 0 0 0 0 0 0 0 0 0 0
856 -5.3030 -1.5559 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
857 -4.4024 -2.1595 0.9417 N 0 0 0 0 0 0 0 0 0 0 0 0
858 -3.2299 -1.5144 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
859 -2.9451 -0.2630 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
860 -3.9551 0.2622 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
861 -1.6838 0.4518 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
862 -0.5317 0.1546 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
863 0.6877 0.8164 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
864 0.7322 1.8177 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
865 -0.4049 2.1313 2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
866 -1.6031 1.4516 1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
867 -6.4799 -2.2008 -0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0
868 -3.8493 1.5112 -0.7713 N 0 0 0 0 0 0 0 0 0 0 0 0
869 2.1866 2.6982 1.6488 Cl 0 0 0 0 0 0 0 0 0 0 0 0
870 -2.4878 -1.8696 3.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
871 -2.2747 -2.2419 2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
872 1.8211 0.5068 -0.4312 N 0 0 0 0 0 0 0 0 0 0 0 0
873 2.2277 -0.6416 -0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0
874 3.3323 -1.0138 -0.8813 N 0 0 0 0 0 0 0 0 0 0 0 0
875 3.8915 -2.3158 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
876 4.1500 -0.0658 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
877 5.1401 0.6886 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
878 5.9560 1.6877 -1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
879 1 2 2 0
880 1 6 1 0
881 2 3 1 0
882 2 13 1 0
883 3 4 2 0
884 4 5 1 0
885 4 17 1 0
886 5 6 2 0
887 5 7 1 0
888 6 14 1 0
889 7 8 2 0
890 7 12 1 0
891 8 9 1 0
892 9 10 2 0
893 9 18 1 0
894 10 11 1 0
895 10 15 1 0
896 11 12 2 0
897 16 17 1 0
898 18 19 2 0
899 19 20 1 0
900 20 21 1 0
901 20 22 1 0
902 22 23 1 0
903 23 24 1 0
904 M END
905 > <Name> (13)
906 4-10b
907
908 > <Family> (13)
909 A
910
911 > <PC_uM> (13)
912 10.200000
913
914 > <TG_uM> (13)
915 N/A
916
917 > <RL_uM> (13)
918 >4
919
920 > <set> (13)
921 0
922
923 > <Similarity> (13)
924 0.75666280417149478
925
926 $$$$
927 4-10c
928 RDKit 3D
929
930 28 30 0 0 0 0 0 0 0 0999 V2000
931 -6.0454 -0.1762 -0.3664 N 0 0 0 0 0 0 0 0 0 0 0 0
932 -6.2525 -1.4269 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
933 -5.3671 -2.1489 0.7279 N 0 0 0 0 0 0 0 0 0 0 0 0
934 -4.1782 -1.5683 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
935 -3.8616 -0.2647 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
936 -4.8581 0.3868 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
937 -2.5820 0.3791 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0
938 -1.4538 0.1978 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
939 -0.2157 0.7946 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
940 -0.1320 1.6145 1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
941 -1.2447 1.8100 2.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
942 -2.4600 1.1955 2.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
943 -7.4463 -2.0070 -0.2548 N 0 0 0 0 0 0 0 0 0 0 0 0
944 -4.7206 1.6987 -0.4951 N 0 0 0 0 0 0 0 0 0 0 0 0
945 1.3409 2.4161 2.0246 Cl 0 0 0 0 0 0 0 0 0 0 0 0
946 -3.4737 -2.2789 3.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
947 -3.2405 -2.4322 1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
948 0.8952 0.6173 -0.3874 N 0 0 0 0 0 0 0 0 0 0 0 0
949 1.1980 -0.5881 -0.4722 N 0 0 0 0 0 0 0 0 0 0 0 0
950 2.2419 -0.8442 -1.3154 N 0 0 0 0 0 0 0 0 0 0 0 0
951 2.6150 -2.2398 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
952 3.1119 0.1871 -1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
953 4.4706 0.2525 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
954 4.5973 0.6556 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
955 5.8525 0.7217 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
956 6.9955 0.3861 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
957 6.8843 -0.0161 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
958 5.6293 -0.0827 -1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
959 1 2 2 0
960 1 6 1 0
961 2 3 1 0
962 2 13 1 0
963 3 4 2 0
964 4 5 1 0
965 4 17 1 0
966 5 6 2 0
967 5 7 1 0
968 6 14 1 0
969 7 8 2 0
970 7 12 1 0
971 8 9 1 0
972 9 10 2 0
973 9 18 1 0
974 10 11 1 0
975 10 15 1 0
976 11 12 2 0
977 16 17 1 0
978 18 19 2 0
979 19 20 1 0
980 20 21 1 0
981 20 22 1 0
982 22 23 1 0
983 23 24 2 0
984 23 28 1 0
985 24 25 1 0
986 25 26 2 0
987 26 27 1 0
988 27 28 2 0
989 M END
990 > <Name> (14)
991 4-10c
992
993 > <Family> (14)
994 A
995
996 > <PC_uM> (14)
997 2.800000
998
999 > <TG_uM> (14)
1000 N/A
1001
1002 > <RL_uM> (14)
1003 1.800000
1004
1005 > <set> (14)
1006 0
1007
1008 > <Similarity> (14)
1009 0.71522453450164292
1010
1011 $$$$
1012 4-10d
1013 RDKit 3D
1014
1015 28 29 0 0 0 0 0 0 0 0999 V2000
1016 -5.8914 -0.1558 0.1744 N 0 0 0 0 0 0 0 0 0 0 0 0
1017 -6.1887 -1.3148 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
1018 -5.3563 -1.9935 1.5478 N 0 0 0 0 0 0 0 0 0 0 0 0
1019 -4.1255 -1.4656 1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
1020 -3.7150 -0.2582 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
1021 -4.6639 0.3527 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
1022 -2.3880 0.3282 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
1023 -1.2987 -0.0093 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
1024 -0.0203 0.5373 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
1025 0.1513 1.4605 1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
1026 -0.9206 1.8083 2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
1027 -2.1809 1.2450 2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
1028 -7.4232 -1.8424 0.5401 N 0 0 0 0 0 0 0 0 0 0 0 0
1029 -4.4314 1.5756 -0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0
1030 1.6856 2.2025 2.1697 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1031 -3.4883 -1.9271 4.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
1032 -3.2464 -2.2741 2.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
1033 1.0449 0.2029 -0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0
1034 1.3735 -0.9896 0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0
1035 2.4037 -1.3830 -0.6840 N 0 0 0 0 0 0 0 0 0 0 0 0
1036 2.8925 -2.7369 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
1037 3.2390 -0.4324 -1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
1038 4.3290 0.2143 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
1039 5.1634 1.1916 -1.2964 N 0 0 0 0 0 0 0 0 0 0 0 0
1040 6.4696 1.3713 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
1041 4.4506 2.4865 -1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
1042 4.9790 3.3442 -2.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
1043 7.4248 0.2212 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
1044 1 2 2 0
1045 1 6 1 0
1046 2 3 1 0
1047 2 13 1 0
1048 3 4 2 0
1049 4 5 1 0
1050 4 17 1 0
1051 5 6 2 0
1052 5 7 1 0
1053 6 14 1 0
1054 7 8 2 0
1055 7 12 1 0
1056 8 9 1 0
1057 9 10 2 0
1058 9 18 1 0
1059 10 11 1 0
1060 10 15 1 0
1061 11 12 2 0
1062 16 17 1 0
1063 18 19 2 0
1064 19 20 1 0
1065 20 21 1 0
1066 20 22 1 0
1067 22 23 1 0
1068 23 24 1 0
1069 24 25 1 0
1070 24 26 1 0
1071 25 28 1 0
1072 26 27 1 0
1073 M END
1074 > <Name> (15)
1075 4-10d
1076
1077 > <Family> (15)
1078 A
1079
1080 > <PC_uM> (15)
1081 18.200000
1082
1083 > <TG_uM> (15)
1084 N/A
1085
1086 > <RL_uM> (15)
1087 17.300000
1088
1089 > <set> (15)
1090 1
1091
1092 > <Similarity> (15)
1093 0.73124300111982088
1094
1095 $$$$
1096 4-10e
1097 RDKit 3D
1098
1099 24 25 0 0 0 0 0 0 0 0999 V2000
1100 -4.5686 0.2650 0.5954 N 0 0 0 0 0 0 0 0 0 0 0 0
1101 -4.7416 -1.0053 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
1102 -3.8558 -1.7153 -0.4645 N 0 0 0 0 0 0 0 0 0 0 0 0
1103 -2.7056 -1.1029 -0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
1104 -2.4248 0.2228 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
1105 -3.4157 0.8616 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
1106 -1.1811 0.8963 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
1107 -0.0037 0.7394 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
1108 1.1997 1.3575 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
1109 1.2050 2.1703 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
1110 0.0423 2.3418 -2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
1111 -1.1411 1.7066 -2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
1112 -5.8988 -1.6210 0.5965 N 0 0 0 0 0 0 0 0 0 0 0 0
1113 -3.3102 2.1899 0.6162 N 0 0 0 0 0 0 0 0 0 0 0 0
1114 2.6410 2.9842 -2.1942 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1115 -2.2048 -3.3248 -2.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
1116 -1.7186 -1.9280 -1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
1117 2.3551 1.1878 0.2549 N 0 0 0 0 0 0 0 0 0 0 0 0
1118 2.8378 0.0546 0.0638 N 0 0 0 0 0 0 0 0 0 0 0 0
1119 3.9699 -0.1968 0.7893 N 0 0 0 0 0 0 0 0 0 0 0 0
1120 4.6132 -1.4863 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
1121 4.6413 0.8143 1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
1122 5.5542 1.7237 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
1123 5.3631 -1.5332 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
1124 1 2 2 0
1125 1 6 1 0
1126 2 3 1 0
1127 2 13 1 0
1128 3 4 2 0
1129 4 5 1 0
1130 4 17 1 0
1131 5 6 2 0
1132 5 7 1 0
1133 6 14 1 0
1134 7 8 2 0
1135 7 12 1 0
1136 8 9 1 0
1137 9 10 2 0
1138 9 18 1 0
1139 10 11 1 0
1140 10 15 1 0
1141 11 12 2 0
1142 16 17 1 0
1143 18 19 2 0
1144 19 20 1 0
1145 20 21 1 0
1146 20 22 1 0
1147 21 24 1 0
1148 22 23 1 0
1149 M END
1150 > <Name> (16)
1151 4-10e
1152
1153 > <Family> (16)
1154 A
1155
1156 > <PC_uM> (16)
1157 29.300000
1158
1159 > <TG_uM> (16)
1160 N/A
1161
1162 > <RL_uM> (16)
1163 17.700000
1164
1165 > <set> (16)
1166 0
1167
1168 > <Similarity> (16)
1169 0.76196032672112024
1170
1171 $$$$
1172 4-10f
1173 RDKit 3D
1174
1175 28 29 0 0 0 0 0 0 0 0999 V2000
1176 -4.1657 -0.7241 -2.1817 N 0 0 0 0 0 0 0 0 0 0 0 0
1177 -4.3715 -1.6456 -1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
1178 -3.6846 -1.7237 -0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0
1179 -2.7193 -0.7986 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
1180 -2.4202 0.2046 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
1181 -3.1896 0.1764 -1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
1182 -1.3763 1.2150 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
1183 -0.0182 0.9029 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
1184 0.9998 1.8444 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
1185 0.6274 3.1364 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
1186 -0.7180 3.4666 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
1187 -1.7111 2.5107 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
1188 -5.3487 -2.5679 -1.4546 N 0 0 0 0 0 0 0 0 0 0 0 0
1189 -3.0468 1.1261 -2.9639 N 0 0 0 0 0 0 0 0 0 0 0 0
1190 1.8096 4.3672 0.1704 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1191 -2.4903 -1.9636 2.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
1192 -1.9641 -0.9012 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
1193 2.3580 1.5081 -0.7066 N 0 0 0 0 0 0 0 0 0 0 0 0
1194 2.6663 0.5130 -0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0
1195 3.9885 0.1764 -0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0
1196 4.1920 -0.9685 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
1197 4.9113 0.5227 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
1198 4.3284 1.6966 1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
1199 5.6606 -1.2942 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
1200 3.5436 -0.6066 -2.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
1201 3.5064 -2.2487 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
1202 6.2830 1.0252 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
1203 5.0848 -0.6612 1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
1204 1 2 2 0
1205 1 6 1 0
1206 2 3 1 0
1207 2 13 1 0
1208 3 4 2 0
1209 4 5 1 0
1210 4 17 1 0
1211 5 6 2 0
1212 5 7 1 0
1213 6 14 1 0
1214 7 8 2 0
1215 7 12 1 0
1216 8 9 1 0
1217 9 10 2 0
1218 9 18 1 0
1219 10 11 1 0
1220 10 15 1 0
1221 11 12 2 0
1222 16 17 1 0
1223 18 19 2 0
1224 19 20 1 0
1225 20 21 1 0
1226 20 22 1 0
1227 21 24 1 0
1228 21 25 1 0
1229 21 26 1 0
1230 22 23 1 0
1231 22 27 1 0
1232 22 28 1 0
1233 M END
1234 > <Name> (17)
1235 4-10f
1236
1237 > <Family> (17)
1238 A
1239
1240 > <PC_uM> (17)
1241 >11
1242
1243 > <TG_uM> (17)
1244 N/A
1245
1246 > <RL_uM> (17)
1247 >11
1248
1249 > <set> (17)
1250 0
1251
1252 > <Similarity> (17)
1253 0.73124300111982088
1254
1255 $$$$
1256 4-10g
1257 RDKit 3D
1258
1259 24 26 0 0 0 0 0 0 0 0999 V2000
1260 -4.5742 -0.5044 -1.0562 N 0 0 0 0 0 0 0 0 0 0 0 0
1261 -4.7179 -1.7215 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
1262 -3.8479 -2.2874 0.3010 N 0 0 0 0 0 0 0 0 0 0 0 0
1263 -2.7451 -1.5741 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
1264 -2.4997 -0.2917 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
1265 -3.4704 0.1902 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
1266 -1.3143 0.4958 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
1267 -0.0875 0.2988 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
1268 1.0596 1.0331 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
1269 0.9572 2.0027 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
1270 -0.2555 2.2164 1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
1271 -1.3820 1.4671 1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
1272 -5.8254 -2.4350 -0.8725 N 0 0 0 0 0 0 0 0 0 0 0 0
1273 -3.3994 1.4602 -1.2706 N 0 0 0 0 0 0 0 0 0 0 0 0
1274 2.3190 2.9645 1.6827 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1275 -2.1897 -1.9511 3.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
1276 -1.8249 -2.2637 1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
1277 2.2672 0.8194 -0.4818 N 0 0 0 0 0 0 0 0 0 0 0 0
1278 2.7913 -0.2493 -0.1095 N 0 0 0 0 0 0 0 0 0 0 0 0
1279 3.9613 -0.5024 -0.7351 N 0 0 0 0 0 0 0 0 0 0 0 0
1280 4.7367 -1.6776 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
1281 6.1011 -1.3938 -1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
1282 5.7616 -0.5244 -2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
1283 4.6111 0.3399 -1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
1284 1 2 2 0
1285 1 6 1 0
1286 2 3 1 0
1287 2 13 1 0
1288 3 4 2 0
1289 4 5 1 0
1290 4 17 1 0
1291 5 6 2 0
1292 5 7 1 0
1293 6 14 1 0
1294 7 8 2 0
1295 7 12 1 0
1296 8 9 1 0
1297 9 10 2 0
1298 9 18 1 0
1299 10 11 1 0
1300 10 15 1 0
1301 11 12 2 0
1302 16 17 1 0
1303 18 19 2 0
1304 19 20 1 0
1305 20 21 1 0
1306 20 24 1 0
1307 21 22 1 0
1308 22 23 1 0
1309 23 24 1 0
1310 M END
1311 > <Name> (18)
1312 4-10g
1313
1314 > <Family> (18)
1315 A
1316
1317 > <PC_uM> (18)
1318 >11
1319
1320 > <TG_uM> (18)
1321 N/A
1322
1323 > <RL_uM> (18)
1324 >11
1325
1326 > <set> (18)
1327 1
1328
1329 > <Similarity> (18)
1330 0.74628571428571433
1331
1332 $$$$
1333 4-10h
1334 RDKit 3D
1335
1336 25 27 0 0 0 0 0 0 0 0999 V2000
1337 -4.5214 -0.3229 -0.1720 N 0 0 0 0 0 0 0 0 0 0 0 0
1338 -4.6304 -1.5629 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
1339 -3.6838 -2.1843 1.0036 N 0 0 0 0 0 0 0 0 0 0 0 0
1340 -2.5350 -1.5060 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
1341 -2.3200 -0.2036 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
1342 -3.3734 0.3374 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
1343 -1.0850 0.5464 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
1344 0.0576 0.3633 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
1345 1.2507 1.0616 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
1346 1.2805 1.9812 1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
1347 0.1523 2.1810 2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
1348 -1.0210 1.4676 2.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
1349 -5.7836 -2.2413 0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0
1350 -3.3383 1.6327 -0.4200 N 0 0 0 0 0 0 0 0 0 0 0 0
1351 2.7052 2.8967 1.9427 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1352 -1.7168 -2.0156 3.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
1353 -1.5246 -2.2592 2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
1354 2.3690 0.8632 -0.3029 N 0 0 0 0 0 0 0 0 0 0 0 0
1355 2.9245 -0.2162 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
1356 4.0332 -0.4808 -0.7771 N 0 0 0 0 0 0 0 0 0 0 0 0
1357 4.8084 -1.6486 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
1358 5.4705 -0.0776 -2.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
1359 4.7163 0.5404 -1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
1360 5.5457 -2.2762 -1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
1361 6.3630 -1.2326 -2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
1362 1 2 2 0
1363 1 6 1 0
1364 2 3 1 0
1365 2 13 1 0
1366 3 4 2 0
1367 4 5 1 0
1368 4 17 1 0
1369 5 6 2 0
1370 5 7 1 0
1371 6 14 1 0
1372 7 8 2 0
1373 7 12 1 0
1374 8 9 1 0
1375 9 10 2 0
1376 9 18 1 0
1377 10 11 1 0
1378 10 15 1 0
1379 11 12 2 0
1380 16 17 1 0
1381 18 19 2 0
1382 19 20 1 0
1383 20 21 1 0
1384 20 23 1 0
1385 21 24 1 0
1386 22 23 1 0
1387 22 25 1 0
1388 24 25 1 0
1389 M END
1390 > <Name> (19)
1391 4-10h
1392
1393 > <Family> (19)
1394 A
1395
1396 > <PC_uM> (19)
1397 40.400000
1398
1399 > <TG_uM> (19)
1400 N/A
1401
1402 > <RL_uM> (19)
1403 66.800000
1404
1405 > <set> (19)
1406 0
1407
1408 > <Similarity> (19)
1409 0.73536036036036034
1410
1411 $$$$
1412 4-10i
1413 RDKit 3D
1414
1415 26 28 0 0 0 0 0 0 0 0999 V2000
1416 -4.6429 -0.2449 -0.1546 N 0 0 0 0 0 0 0 0 0 0 0 0
1417 -4.7910 -1.4765 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
1418 -3.8597 -2.1257 1.0277 N 0 0 0 0 0 0 0 0 0 0 0 0
1419 -2.6848 -1.4870 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
1420 -2.4283 -0.1968 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
1421 -3.4696 0.3757 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
1422 -1.1644 0.5104 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
1423 -0.0405 0.2864 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
1424 1.1794 0.9436 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
1425 1.2563 1.8635 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
1426 0.1476 2.1033 2.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
1427 -1.0533 1.4305 2.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
1428 -5.9701 -2.1152 0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0
1429 -3.3934 1.6650 -0.4311 N 0 0 0 0 0 0 0 0 0 0 0 0
1430 2.7168 2.7298 1.8561 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1431 -1.8642 -2.0113 3.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
1432 -1.6929 -2.2691 2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
1433 2.2775 0.7045 -0.3798 N 0 0 0 0 0 0 0 0 0 0 0 0
1434 2.8104 -0.3846 -0.0912 N 0 0 0 0 0 0 0 0 0 0 0 0
1435 3.8994 -0.6833 -0.8603 N 0 0 0 0 0 0 0 0 0 0 0 0
1436 4.6724 -1.8520 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
1437 5.4330 -0.3486 -2.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
1438 4.5859 0.3110 -1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
1439 5.5039 -2.4422 -1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
1440 6.3109 -1.4620 -2.3648 N 0 0 0 0 0 0 0 0 0 0 0 0
1441 7.4436 -0.9689 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
1442 1 2 2 0
1443 1 6 1 0
1444 2 3 1 0
1445 2 13 1 0
1446 3 4 2 0
1447 4 5 1 0
1448 4 17 1 0
1449 5 6 2 0
1450 5 7 1 0
1451 6 14 1 0
1452 7 8 2 0
1453 7 12 1 0
1454 8 9 1 0
1455 9 10 2 0
1456 9 18 1 0
1457 10 11 1 0
1458 10 15 1 0
1459 11 12 2 0
1460 16 17 1 0
1461 18 19 2 0
1462 19 20 1 0
1463 20 21 1 0
1464 20 23 1 0
1465 21 24 1 0
1466 22 23 1 0
1467 22 25 1 0
1468 24 25 1 0
1469 25 26 1 0
1470 M END
1471 > <Name> (20)
1472 4-10i
1473
1474 > <Family> (20)
1475 A
1476
1477 > <PC_uM> (20)
1478 8.500000
1479
1480 > <TG_uM> (20)
1481 N/A
1482
1483 > <RL_uM> (20)
1484 16.200000
1485
1486 > <set> (20)
1487 1
1488
1489 > <Similarity> (20)
1490 0.72555555555555551
1491
1492 $$$$
1493 4-10j
1494 RDKit 3D
1495
1496 26 28 0 0 0 0 0 0 0 0999 V2000
1497 -4.5612 -0.2707 -0.1443 N 0 0 0 0 0 0 0 0 0 0 0 0
1498 -4.7063 -1.5001 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
1499 -3.7770 -2.1402 1.0555 N 0 0 0 0 0 0 0 0 0 0 0 0
1500 -2.6080 -1.4931 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
1501 -2.3553 -0.2042 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
1502 -3.3933 0.3579 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
1503 -1.0992 0.5139 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
1504 0.0247 0.3150 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
1505 1.2344 0.9919 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
1506 1.3001 1.9032 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
1507 0.1919 2.1151 2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
1508 -0.9986 1.4246 2.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
1509 -5.8819 -2.1447 0.1168 N 0 0 0 0 0 0 0 0 0 0 0 0
1510 -3.3215 1.6457 -0.4185 N 0 0 0 0 0 0 0 0 0 0 0 0
1511 2.7461 2.7939 1.8941 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1512 -1.8375 -2.0226 3.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
1513 -1.6200 -2.2628 2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
1514 2.3326 0.7838 -0.3587 N 0 0 0 0 0 0 0 0 0 0 0 0
1515 2.8971 -0.2904 -0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0
1516 4.0014 -0.5513 -0.8383 N 0 0 0 0 0 0 0 0 0 0 0 0
1517 4.7761 -1.7239 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
1518 5.4158 -0.1271 -2.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
1519 4.6947 0.4763 -1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
1520 5.4824 -2.3536 -1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
1521 6.2854 -1.3216 -2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
1522 7.4054 -0.8656 -1.6689 O 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 13 1 0
1527 3 4 2 0
1528 4 5 1 0
1529 4 17 1 0
1530 5 6 2 0
1531 5 7 1 0
1532 6 14 1 0
1533 7 8 2 0
1534 7 12 1 0
1535 8 9 1 0
1536 9 10 2 0
1537 9 18 1 0
1538 10 11 1 0
1539 10 15 1 0
1540 11 12 2 0
1541 16 17 1 0
1542 18 19 2 0
1543 19 20 1 0
1544 20 21 1 0
1545 20 23 1 0
1546 21 24 1 0
1547 22 23 1 0
1548 22 25 1 0
1549 24 25 1 0
1550 25 26 1 0
1551 M END
1552 > <Name> (21)
1553 4-10j
1554
1555 > <Family> (21)
1556 A
1557
1558 > <PC_uM> (21)
1559 3.300000
1560
1561 > <TG_uM> (21)
1562 N/A
1563
1564 > <RL_uM> (21)
1565 7.200000
1566
1567 > <set> (21)
1568 0
1569
1570 > <Similarity> (21)
1571 0.71055495103373234
1572
1573 $$$$
1574 4-10k
1575 RDKit 3D
1576
1577 25 27 0 0 0 0 0 0 0 0999 V2000
1578 -4.4361 -0.3799 -0.2783 N 0 0 0 0 0 0 0 0 0 0 0 0
1579 -4.5429 -1.6169 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
1580 -3.6035 -2.2243 0.9273 N 0 0 0 0 0 0 0 0 0 0 0 0
1581 -2.4650 -1.5342 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
1582 -2.2532 -0.2338 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
1583 -3.2981 0.2920 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
1584 -1.0297 0.5294 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
1585 0.1283 0.3506 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
1586 1.3100 1.0629 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
1587 1.3123 1.9922 1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
1588 0.1688 2.1874 2.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
1589 -0.9928 1.4598 2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
1590 -5.6858 -2.3071 -0.0556 N 0 0 0 0 0 0 0 0 0 0 0 0
1591 -3.2654 1.5836 -0.5221 N 0 0 0 0 0 0 0 0 0 0 0 0
1592 2.7214 2.9253 1.9323 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1593 -1.6848 -2.0185 3.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
1594 -1.4633 -2.2717 2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
1595 2.4450 0.8684 -0.2993 N 0 0 0 0 0 0 0 0 0 0 0 0
1596 3.0065 -0.2028 0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0
1597 4.1311 -0.4535 -0.7300 N 0 0 0 0 0 0 0 0 0 0 0 0
1598 4.9318 -1.6016 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
1599 5.7117 -0.0543 -2.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
1600 4.8336 0.5766 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
1601 5.7908 -2.1278 -1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
1602 6.5789 -1.0723 -2.0486 O 0 0 0 0 0 0 0 0 0 0 0 0
1603 1 2 2 0
1604 1 6 1 0
1605 2 3 1 0
1606 2 13 1 0
1607 3 4 2 0
1608 4 5 1 0
1609 4 17 1 0
1610 5 6 2 0
1611 5 7 1 0
1612 6 14 1 0
1613 7 8 2 0
1614 7 12 1 0
1615 8 9 1 0
1616 9 10 2 0
1617 9 18 1 0
1618 10 11 1 0
1619 10 15 1 0
1620 11 12 2 0
1621 16 17 1 0
1622 18 19 2 0
1623 19 20 1 0
1624 20 21 1 0
1625 20 23 1 0
1626 21 24 1 0
1627 22 23 1 0
1628 22 25 1 0
1629 24 25 1 0
1630 M END
1631 > <Name> (22)
1632 4-10k
1633
1634 > <Family> (22)
1635 A
1636
1637 > <PC_uM> (22)
1638 1.700000
1639
1640 > <TG_uM> (22)
1641 N/A
1642
1643 > <RL_uM> (22)
1644 26.300000
1645
1646 > <set> (22)
1647 1
1648
1649 > <Similarity> (22)
1650 0.7386877828054299
1651
1652 $$$$
1653 4-10l
1654 RDKit 3D
1655
1656 24 25 0 0 0 0 0 0 0 0999 V2000
1657 -4.9944 -0.3445 -0.9392 N 0 0 0 0 0 0 0 0 0 0 0 0
1658 -5.1834 -1.5487 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
1659 -4.2966 -2.1736 0.3711 N 0 0 0 0 0 0 0 0 0 0 0 0
1660 -3.1268 -1.5366 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
1661 -2.8313 -0.2730 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
1662 -3.8256 0.2733 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
1663 -1.5750 0.4347 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
1664 -0.4142 0.1715 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
1665 0.7995 0.8276 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
1666 0.8315 1.7863 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
1667 -0.3145 2.0659 1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
1668 -1.5084 1.3943 1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
1669 -6.3594 -2.1835 -0.6557 N 0 0 0 0 0 0 0 0 0 0 0 0
1670 -3.7064 1.5352 -1.2454 N 0 0 0 0 0 0 0 0 0 0 0 0
1671 2.2807 2.6527 1.3283 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1672 -2.4344 -1.9632 3.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
1673 -2.1878 -2.2884 1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
1674 1.9372 0.5495 -0.8546 N 0 0 0 0 0 0 0 0 0 0 0 0
1675 2.4118 -0.5597 -0.5409 N 0 0 0 0 0 0 0 0 0 0 0 0
1676 3.5162 -0.9114 -1.2642 N 0 0 0 0 0 0 0 0 0 0 0 0
1677 4.1733 -2.1456 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
1678 4.2385 0.0229 -2.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
1679 5.1937 0.9415 -1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
1680 5.8998 1.7851 -2.2824 O 0 0 0 0 0 0 0 0 0 0 0 0
1681 1 2 2 0
1682 1 6 1 0
1683 2 3 1 0
1684 2 13 1 0
1685 3 4 2 0
1686 4 5 1 0
1687 4 17 1 0
1688 5 6 2 0
1689 5 7 1 0
1690 6 14 1 0
1691 7 8 2 0
1692 7 12 1 0
1693 8 9 1 0
1694 9 10 2 0
1695 9 18 1 0
1696 10 11 1 0
1697 10 15 1 0
1698 11 12 2 0
1699 16 17 1 0
1700 18 19 2 0
1701 19 20 1 0
1702 20 21 1 0
1703 20 22 1 0
1704 22 23 1 0
1705 23 24 1 0
1706 M END
1707 > <Name> (23)
1708 4-10l
1709
1710 > <Family> (23)
1711 A
1712
1713 > <PC_uM> (23)
1714 3.500000
1715
1716 > <TG_uM> (23)
1717 N/A
1718
1719 > <RL_uM> (23)
1720 27.900000
1721
1722 > <set> (23)
1723 0
1724
1725 > <Similarity> (23)
1726 0.7584204413472706
1727
1728 $$$$
1729 4-10m
1730 RDKit 3D
1731
1732 25 26 0 0 0 0 0 0 0 0999 V2000
1733 -5.0072 0.2941 0.5183 N 0 0 0 0 0 0 0 0 0 0 0 0
1734 -5.2211 -0.9568 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
1735 -4.3649 -1.6653 -0.6225 N 0 0 0 0 0 0 0 0 0 0 0 0
1736 -3.2018 -1.0726 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
1737 -2.8792 0.2315 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
1738 -3.8421 0.8703 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
1739 -1.6209 0.8833 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1740 -0.4450 0.6788 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
1741 0.7718 1.2765 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
1742 0.7931 2.1158 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
1743 -0.3678 2.3341 -2.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
1744 -1.5652 1.7199 -2.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
1745 -6.3906 -1.5528 0.4696 N 0 0 0 0 0 0 0 0 0 0 0 0
1746 -3.6941 2.1806 0.5920 N 0 0 0 0 0 0 0 0 0 0 0 0
1747 2.2470 2.9056 -2.2568 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1748 -2.7729 -3.2691 -2.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
1749 -2.2480 -1.8954 -1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
1750 1.9242 1.0582 0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0
1751 2.3891 -0.0737 -0.0852 N 0 0 0 0 0 0 0 0 0 0 0 0
1752 3.5093 -0.3751 0.6384 N 0 0 0 0 0 0 0 0 0 0 0 0
1753 4.1151 -1.6777 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
1754 4.2004 0.5952 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
1755 5.0486 1.6113 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
1756 5.6857 2.5067 1.6430 O 0 0 0 0 0 0 0 0 0 0 0 0
1757 5.0373 -1.6647 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
1758 1 2 2 0
1759 1 6 1 0
1760 2 3 1 0
1761 2 13 1 0
1762 3 4 2 0
1763 4 5 1 0
1764 4 17 1 0
1765 5 6 2 0
1766 5 7 1 0
1767 6 14 1 0
1768 7 8 2 0
1769 7 12 1 0
1770 8 9 1 0
1771 9 10 2 0
1772 9 18 1 0
1773 10 11 1 0
1774 10 15 1 0
1775 11 12 2 0
1776 16 17 1 0
1777 18 19 2 0
1778 19 20 1 0
1779 20 21 1 0
1780 20 22 1 0
1781 21 25 1 0
1782 22 23 1 0
1783 23 24 1 0
1784 M END
1785 > <Name> (24)
1786 4-10m
1787
1788 > <Family> (24)
1789 A
1790
1791 > <PC_uM> (24)
1792 11.500000
1793
1794 > <TG_uM> (24)
1795 N/A
1796
1797 > <RL_uM> (24)
1798 27.000000
1799
1800 > <set> (24)
1801 1
1802
1803 > <Similarity> (24)
1804 0.75057471264367814
1805
1806 $$$$
1807 4-10n
1808 RDKit 3D
1809
1810 26 27 0 0 0 0 0 0 0 0999 V2000
1811 -5.0144 0.2862 0.4796 N 0 0 0 0 0 0 0 0 0 0 0 0
1812 -5.2074 -0.9712 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
1813 -4.3357 -1.6742 -0.6380 N 0 0 0 0 0 0 0 0 0 0 0 0
1814 -3.1777 -1.0687 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
1815 -2.8753 0.2423 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
1816 -3.8542 0.8753 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
1817 -1.6207 0.9061 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
1818 -0.4519 0.7256 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
1819 0.7635 1.3299 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
1820 0.7889 2.1542 -1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
1821 -0.3657 2.3508 -2.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
1822 -1.5609 1.7284 -2.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
1823 -6.3711 -1.5800 0.4385 N 0 0 0 0 0 0 0 0 0 0 0 0
1824 -3.7286 2.1918 0.5461 N 0 0 0 0 0 0 0 0 0 0 0 0
1825 2.2410 2.9505 -2.2500 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1826 -2.7102 -3.2672 -2.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
1827 -2.2071 -1.8842 -1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
1828 1.9118 1.1333 0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0
1829 2.3544 -0.0191 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0
1830 3.4672 -0.3024 0.7472 N 0 0 0 0 0 0 0 0 0 0 0 0
1831 4.0547 -1.6256 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
1832 4.1696 0.6964 1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
1833 5.0837 1.6208 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
1834 5.7042 2.5724 1.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
1835 4.8867 -1.7128 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
1836 5.4193 -3.1197 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
1837 1 2 2 0
1838 1 6 1 0
1839 2 3 1 0
1840 2 13 1 0
1841 3 4 2 0
1842 4 5 1 0
1843 4 17 1 0
1844 5 6 2 0
1845 5 7 1 0
1846 6 14 1 0
1847 7 8 2 0
1848 7 12 1 0
1849 8 9 1 0
1850 9 10 2 0
1851 9 18 1 0
1852 10 11 1 0
1853 10 15 1 0
1854 11 12 2 0
1855 16 17 1 0
1856 18 19 2 0
1857 19 20 1 0
1858 20 21 1 0
1859 20 22 1 0
1860 21 25 1 0
1861 22 23 1 0
1862 23 24 1 0
1863 25 26 1 0
1864 M END
1865 > <Name> (25)
1866 4-10n
1867
1868 > <Family> (25)
1869 A
1870
1871 > <PC_uM> (25)
1872 2.500000
1873
1874 > <TG_uM> (25)
1875 N/A
1876
1877 > <RL_uM> (25)
1878 0.440000
1879
1880 > <set> (25)
1881 0
1882
1883 > <Similarity> (25)
1884 0.73702031602708806
1885
1886 $$$$
1887 4-10o
1888 RDKit 3D
1889
1890 27 28 0 0 0 0 0 0 0 0999 V2000
1891 -5.0415 0.2702 1.2385 N 0 0 0 0 0 0 0 0 0 0 0 0
1892 -5.2097 -0.9742 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
1893 -4.3514 -1.6103 -0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0
1894 -3.2372 -0.9448 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
1895 -2.9636 0.3595 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
1896 -3.9226 0.9182 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
1897 -1.7572 1.0893 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
1898 -0.5235 0.8586 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
1899 0.6471 1.5224 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
1900 0.5614 2.4603 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
1901 -0.6586 2.7092 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
1902 -1.8081 2.0252 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
1903 -6.3318 -1.6421 1.1749 N 0 0 0 0 0 0 0 0 0 0 0 0
1904 -3.8213 2.2169 1.3347 N 0 0 0 0 0 0 0 0 0 0 0 0
1905 1.9546 3.3334 -1.7458 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1906 -2.7734 -3.0534 -1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
1907 -2.2825 -1.6865 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
1908 1.8665 1.2641 0.4886 N 0 0 0 0 0 0 0 0 0 0 0 0
1909 2.2811 0.1311 0.1777 N 0 0 0 0 0 0 0 0 0 0 0 0
1910 3.4669 -0.2226 0.7688 N 0 0 0 0 0 0 0 0 0 0 0 0
1911 3.9892 -1.5901 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
1912 4.1235 0.6457 1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
1913 4.9559 1.7635 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
1914 5.6079 2.5238 2.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
1915 5.5140 -1.5734 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
1916 3.3552 -2.1722 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
1917 3.6452 -2.5274 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
1918 1 2 2 0
1919 1 6 1 0
1920 2 3 1 0
1921 2 13 1 0
1922 3 4 2 0
1923 4 5 1 0
1924 4 17 1 0
1925 5 6 2 0
1926 5 7 1 0
1927 6 14 1 0
1928 7 8 2 0
1929 7 12 1 0
1930 8 9 1 0
1931 9 10 2 0
1932 9 18 1 0
1933 10 11 1 0
1934 10 15 1 0
1935 11 12 2 0
1936 16 17 1 0
1937 18 19 2 0
1938 19 20 1 0
1939 20 21 1 0
1940 20 22 1 0
1941 21 25 1 0
1942 21 26 1 0
1943 21 27 1 0
1944 22 23 1 0
1945 23 24 1 0
1946 M END
1947 > <Name> (26)
1948 4-10o
1949
1950 > <Family> (26)
1951 A
1952
1953 > <PC_uM> (26)
1954 4.900000
1955
1956 > <TG_uM> (26)
1957 N/A
1958
1959 > <RL_uM> (26)
1960 10.300000
1961
1962 > <set> (26)
1963 0
1964
1965 > <Similarity> (26)
1966 0.72314507198228128
1967
1968 $$$$
1969 4-10q
1970 RDKit 3D
1971
1972 26 27 0 0 0 0 0 0 0 0999 V2000
1973 -4.9998 0.3138 0.5176 N 0 0 0 0 0 0 0 0 0 0 0 0
1974 -5.2229 -0.9391 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
1975 -4.3703 -1.6619 -0.6019 N 0 0 0 0 0 0 0 0 0 0 0 0
1976 -3.2008 -1.0828 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
1977 -2.8690 0.2222 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
1978 -3.8289 0.8770 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
1979 -1.6050 0.8598 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
1980 -0.4396 0.6820 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
1981 0.7820 1.2673 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
1982 0.8187 2.0665 -1.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
1983 -0.3312 2.2566 -2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
1984 -1.5336 1.6553 -2.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
1985 -6.3989 -1.5210 0.4817 N 0 0 0 0 0 0 0 0 0 0 0 0
1986 -3.6721 2.1907 0.5757 N 0 0 0 0 0 0 0 0 0 0 0 0
1987 2.2792 2.8403 -2.2692 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1988 -2.7775 -3.3026 -2.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
1989 -2.2526 -1.9200 -1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
1990 1.9237 1.0793 0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0
1991 2.3944 -0.0591 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0
1992 3.5066 -0.3281 0.7556 N 0 0 0 0 0 0 0 0 0 0 0 0
1993 4.1337 -1.6289 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
1994 4.1766 0.6728 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
1995 5.0747 1.6343 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
1996 5.6835 2.5691 1.7080 O 0 0 0 0 0 0 0 0 0 0 0 0
1997 4.9499 -1.7022 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
1998 5.4967 -3.0138 -0.9204 O 0 0 0 0 0 0 0 0 0 0 0 0
1999 1 2 2 0
2000 1 6 1 0
2001 2 3 1 0
2002 2 13 1 0
2003 3 4 2 0
2004 4 5 1 0
2005 4 17 1 0
2006 5 6 2 0
2007 5 7 1 0
2008 6 14 1 0
2009 7 8 2 0
2010 7 12 1 0
2011 8 9 1 0
2012 9 10 2 0
2013 9 18 1 0
2014 10 11 1 0
2015 10 15 1 0
2016 11 12 2 0
2017 16 17 1 0
2018 18 19 2 0
2019 19 20 1 0
2020 20 21 1 0
2021 20 22 1 0
2022 21 25 1 0
2023 22 23 1 0
2024 23 24 1 0
2025 25 26 1 0
2026 M END
2027 > <Name> (27)
2028 4-10q
2029
2030 > <Family> (27)
2031 A
2032
2033 > <PC_uM> (27)
2034 0.440000
2035
2036 > <TG_uM> (27)
2037 N/A
2038
2039 > <RL_uM> (27)
2040 5.000000
2041
2042 > <set> (27)
2043 0
2044
2045 > <Similarity> (27)
2046 0.74971297359357059
2047
2048 $$$$
2049 4-10r
2050 RDKit 3D
2051
2052 28 29 0 0 0 0 0 0 0 0999 V2000
2053 -5.3399 0.4572 -0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0
2054 -5.5823 -0.7901 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
2055 -4.7168 -1.5439 -1.1422 N 0 0 0 0 0 0 0 0 0 0 0 0
2056 -3.5119 -1.0047 -1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
2057 -3.1563 0.2904 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
2058 -4.1340 0.9800 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
2059 -1.8498 0.8819 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
2060 -0.7292 0.6323 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
2061 0.5333 1.1699 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
2062 0.6578 1.9961 -2.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
2063 -0.4467 2.2591 -2.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
2064 -1.6908 1.7035 -2.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
2065 -6.7927 -1.3332 -0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0
2066 -3.9551 2.2890 0.0603 N 0 0 0 0 0 0 0 0 0 0 0 0
2067 2.1741 2.7121 -2.4365 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2068 -3.1127 -3.2292 -2.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
2069 -2.5488 -1.8783 -2.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
2070 1.6298 0.9095 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0
2071 2.0178 -0.2647 -0.1932 N 0 0 0 0 0 0 0 0 0 0 0 0
2072 3.0815 -0.6028 0.5957 N 0 0 0 0 0 0 0 0 0 0 0 0
2073 3.6156 -1.9510 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
2074 3.7999 0.3621 1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
2075 4.7930 1.2344 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
2076 5.4207 2.1514 1.5726 O 0 0 0 0 0 0 0 0 0 0 0 0
2077 4.4384 -2.1159 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
2078 4.8927 -3.4740 -0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
2079 6.3390 3.0019 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
2080 5.6686 -3.6694 -2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
2081 1 2 2 0
2082 1 6 1 0
2083 2 3 1 0
2084 2 13 1 0
2085 3 4 2 0
2086 4 5 1 0
2087 4 17 1 0
2088 5 6 2 0
2089 5 7 1 0
2090 6 14 1 0
2091 7 8 2 0
2092 7 12 1 0
2093 8 9 1 0
2094 9 10 2 0
2095 9 18 1 0
2096 10 11 1 0
2097 10 15 1 0
2098 11 12 2 0
2099 16 17 1 0
2100 18 19 2 0
2101 19 20 1 0
2102 20 21 1 0
2103 20 22 1 0
2104 21 25 1 0
2105 22 23 1 0
2106 23 24 1 0
2107 24 27 1 0
2108 25 26 1 0
2109 26 28 1 0
2110 M END
2111 > <Name> (28)
2112 4-10r
2113
2114 > <Family> (28)
2115 A
2116
2117 > <PC_uM> (28)
2118 0.910000
2119
2120 > <TG_uM> (28)
2121 N/A
2122
2123 > <RL_uM> (28)
2124 26.100000
2125
2126 > <set> (28)
2127 0
2128
2129 > <Similarity> (28)
2130 0.74120317820658344
2131
2132 $$$$
2133 4-10s
2134 RDKit 3D
2135
2136 27 29 0 0 0 0 0 0 0 0999 V2000
2137 -5.2740 -0.1388 -1.0687 N 0 0 0 0 0 0 0 0 0 0 0 0
2138 -5.5487 -1.3560 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
2139 -4.7255 -2.0697 0.1643 N 0 0 0 0 0 0 0 0 0 0 0 0
2140 -3.5306 -1.5166 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
2141 -3.1456 -0.2493 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
2142 -4.0805 0.3962 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
2143 -1.8557 0.3597 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
2144 -0.7141 0.1272 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
2145 0.5373 0.6803 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
2146 0.6241 1.5058 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
2147 -0.5027 1.7542 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
2148 -1.7329 1.1852 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
2149 -6.7477 -1.9097 -0.9269 N 0 0 0 0 0 0 0 0 0 0 0 0
2150 -3.8723 1.6765 -1.2347 N 0 0 0 0 0 0 0 0 0 0 0 0
2151 2.1148 2.2467 1.5480 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2152 -2.9864 -2.1581 2.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
2153 -2.6639 -2.3693 1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
2154 1.6544 0.4403 -0.8766 N 0 0 0 0 0 0 0 0 0 0 0 0
2155 1.9857 -0.7593 -0.8125 N 0 0 0 0 0 0 0 0 0 0 0 0
2156 3.0016 -1.1072 -1.6547 N 0 0 0 0 0 0 0 0 0 0 0 0
2157 3.4160 -2.5004 -1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
2158 3.7656 -0.1476 -2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
2159 5.0082 0.4654 -1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
2160 4.6639 1.3209 -0.6915 O 0 0 0 0 0 0 0 0 0 0 0 0
2161 5.7228 1.1195 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
2162 6.0740 -0.3301 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
2163 5.9507 -0.5339 -1.3587 O 0 0 0 0 0 0 0 0 0 0 0 0
2164 1 2 2 0
2165 1 6 1 0
2166 2 3 1 0
2167 2 13 1 0
2168 3 4 2 0
2169 4 5 1 0
2170 4 17 1 0
2171 5 6 2 0
2172 5 7 1 0
2173 6 14 1 0
2174 7 8 2 0
2175 7 12 1 0
2176 8 9 1 0
2177 9 10 2 0
2178 9 18 1 0
2179 10 11 1 0
2180 10 15 1 0
2181 11 12 2 0
2182 16 17 1 0
2183 18 19 2 0
2184 19 20 1 0
2185 20 21 1 0
2186 20 22 1 0
2187 22 23 1 0
2188 23 24 1 0
2189 23 27 1 0
2190 24 25 1 0
2191 25 26 1 0
2192 26 27 1 0
2193 M END
2194 > <Name> (29)
2195 4-10s
2196
2197 > <Family> (29)
2198 A
2199
2200 > <PC_uM> (29)
2201 0.570000
2202
2203 > <TG_uM> (29)
2204 N/A
2205
2206 > <RL_uM> (29)
2207 0.500000
2208
2209 > <set> (29)
2210 2
2211
2212 > <Similarity> (29)
2213 0.70978260869565213
2214
2215 $$$$