Mercurial > repos > bgruening > ctb_im_conformers

comparison test-data/hits-17.sdf @ 0:b6cdd73f0c14 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
author bgruening
date Tue, 21 Jul 2020 05:25:54 -0400
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:b6cdd73f0c14
1 Mpro-x0072_0
2 RDKit 3D
3
4 13 13 0 0 0 0 0 0 0 0999 V2000
5 9.8790 -5.4960 26.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
6 8.4790 -4.3410 26.0680 S 0 0 1 0 0 0 0 0 0 0 0 0
7 7.1910 -5.0190 26.2290 O 0 0 0 0 0 0 0 0 0 0 0 0
8 8.4340 -3.4430 27.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
9 8.4960 -3.4980 24.5920 N 0 0 0 0 0 0 0 0 0 0 0 0
10 9.7540 -3.0340 24.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
11 9.5680 -1.8260 23.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
12 10.8760 -1.0500 23.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
13 11.9060 -1.4610 22.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
14 13.1060 -0.7790 22.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
15 13.2770 0.3180 23.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
16 12.2420 0.7320 23.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
17 11.0390 0.0410 23.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
18 2 1 1 1
19 2 3 2 0
20 2 4 2 0
21 2 5 1 0
22 5 6 1 0
23 6 7 1 0
24 7 8 1 0
25 8 9 2 0
26 8 13 1 0
27 9 10 1 0
28 13 12 2 0
29 10 11 2 0
30 11 12 1 0
31 M END
32 $$$$
33 Mpro-x0104_0
34 RDKit 3D
35
36 16 17 0 0 0 0 0 0 0 0999 V2000
37 9.5220 5.3850 22.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
38 10.6910 5.7360 23.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
39 10.4660 6.3160 24.8740 O 0 0 0 0 0 0 0 0 0 0 0 0
40 12.0740 5.3880 23.6220 N 0 0 0 0 0 0 0 0 0 0 0 0
41 12.4920 4.6500 22.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
42 13.1760 3.3750 22.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
43 12.2100 2.3170 23.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
44 11.1390 2.4870 24.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
45 10.5720 1.3010 24.5250 N 0 0 0 0 0 0 0 0 0 0 0 0
46 11.2360 0.3380 23.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
47 11.0300 -1.0620 23.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
48 11.8800 -1.8120 22.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
49 12.9290 -1.1860 22.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
50 13.1280 0.1820 22.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
51 12.2670 0.9460 23.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
52 13.7690 -1.8980 21.4040 F 0 0 0 0 0 0 0 0 0 0 0 0
53 1 2 1 0
54 2 3 2 0
55 2 4 1 0
56 4 5 1 0
57 5 6 1 0
58 6 7 1 0
59 7 8 2 0
60 7 15 1 0
61 8 9 1 0
62 15 10 2 0
63 15 14 1 0
64 9 10 1 0
65 10 11 1 0
66 11 12 2 0
67 12 13 1 0
68 13 14 2 0
69 13 16 1 0
70 M END
71 $$$$
72 Mpro-x0107_0
73 RDKit 3D
74
75 11 11 0 0 0 0 0 0 0 0999 V2000
76 10.1640 -0.7840 22.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
77 9.2630 -0.1570 21.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
78 9.5870 0.8590 20.9670 O 0 0 0 0 0 0 0 0 0 0 0 0
79 8.0140 -0.7980 21.1040 N 0 0 0 0 0 0 0 0 0 0 0 0
80 7.1560 -0.2070 20.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
81 7.5230 -0.2650 18.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
82 6.7670 0.2590 17.8050 N 0 0 0 0 0 0 0 0 0 0 0 0
83 5.6370 0.8610 18.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
84 5.1890 0.9760 19.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
85 5.9640 0.4250 20.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
86 5.5280 0.5220 21.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
87 1 2 1 0
88 2 3 2 0
89 2 4 1 0
90 4 5 1 0
91 5 6 2 0
92 5 10 1 0
93 6 7 1 0
94 10 9 2 0
95 10 11 1 0
96 7 8 2 0
97 8 9 1 0
98 M END
99 $$$$
100 Mpro-x0161_0
101 RDKit 3D
102
103 14 14 0 0 0 0 0 0 0 0999 V2000
104 11.6590 -1.5020 21.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
105 12.3210 -1.6370 23.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
106 13.0730 -0.5250 23.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
107 14.2180 -0.6570 23.6840 O 0 0 0 0 0 0 0 0 0 0 0 0
108 12.4200 0.8490 23.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
109 11.1700 0.9830 24.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
110 10.5880 2.2400 24.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
111 11.2700 3.3430 23.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
112 12.5120 3.2070 23.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
113 13.0850 1.9560 23.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
114 10.5430 4.9880 23.8640 S 0 0 2 0 0 0 0 0 0 0 0 0
115 11.5270 6.0050 23.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
116 10.2430 5.3260 25.2570 O 0 0 0 0 0 0 0 0 0 0 0 0
117 9.1560 5.0760 22.8630 N 0 0 0 0 0 0 0 0 0 0 0 0
118 1 2 1 0
119 2 3 1 0
120 3 4 2 0
121 3 5 1 0
122 5 6 2 0
123 5 10 1 0
124 6 7 1 0
125 10 9 2 0
126 7 8 2 0
127 8 9 1 0
128 8 11 1 0
129 11 12 2 0
130 11 13 2 0
131 11 14 1 6
132 M END
133 $$$$
134 Mpro-x0195_0
135 RDKit 3D
136
137 15 16 0 0 0 0 0 0 0 0999 V2000
138 9.9350 -0.5190 25.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
139 11.1510 -0.4990 24.3140 N 0 0 0 0 0 0 0 0 0 0 0 0
140 11.4740 -1.6890 23.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
141 12.6970 -1.6430 22.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
142 13.6710 -0.5150 22.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
143 12.9220 0.8320 23.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
144 13.4770 2.0460 22.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
145 12.7890 3.2420 22.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
146 11.5420 3.2030 23.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
147 10.9850 2.0060 24.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
148 11.6830 0.7970 23.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
149 10.6120 4.7160 23.9110 S 0 0 2 0 0 0 0 0 0 0 0 0
150 10.1620 4.6860 25.3040 O 0 0 0 0 0 0 0 0 0 0 0 0
151 9.3350 4.6900 23.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
152 11.5660 6.0820 23.5380 N 0 0 0 0 0 0 0 0 0 0 0 0
153 1 2 1 0
154 2 3 1 0
155 2 11 1 0
156 3 4 1 0
157 11 6 2 0
158 11 10 1 0
159 4 5 1 0
160 5 6 1 0
161 6 7 1 0
162 7 8 2 0
163 8 9 1 0
164 9 10 2 0
165 9 12 1 0
166 12 13 2 0
167 12 14 2 0
168 12 15 1 1
169 M END
170 $$$$
171 Mpro-x0305_0
172 RDKit 3D
173
174 11 11 0 0 0 0 0 0 0 0999 V2000
175 8.9400 -0.0330 27.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
176 9.0630 -0.5050 26.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
177 10.1320 0.2510 25.7380 N 0 0 0 0 0 0 0 0 0 0 0 0
178 10.9300 -0.2520 24.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
179 10.5710 -1.3900 23.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
180 11.3650 -1.8190 22.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
181 12.5050 -1.0870 22.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
182 13.4250 -1.5160 21.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
183 14.1170 -1.8210 20.5770 N 0 0 0 0 0 0 0 0 0 0 0 0
184 12.7970 0.0400 23.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
185 12.0140 0.4250 24.3230 N 0 0 0 0 0 0 0 0 0 0 0 0
186 1 2 1 0
187 2 3 1 0
188 3 4 1 0
189 4 5 2 0
190 4 11 1 0
191 5 6 1 0
192 11 10 2 0
193 6 7 2 0
194 7 8 1 0
195 7 10 1 0
196 8 9 3 0
197 M END
198 $$$$
199 Mpro-x0354_0
200 RDKit 3D
201
202 18 19 0 0 0 0 0 0 0 0999 V2000
203 5.8590 3.5410 30.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
204 6.0820 2.6750 29.8140 N 0 0 0 0 0 0 0 0 0 0 0 0
205 7.2750 -1.8280 28.1560 O 0 0 0 0 0 0 0 0 0 0 0 0
206 5.5170 1.3480 30.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
207 6.9910 0.4280 28.2890 N 0 0 0 0 0 0 0 0 0 0 0 0
208 8.8910 -1.7080 26.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
209 5.6200 0.5000 28.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
210 7.7460 1.6860 28.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
211 7.5080 2.5200 29.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
212 7.5110 -0.6910 27.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
213 8.3620 -0.4870 26.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
214 10.0160 -1.6150 25.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
215 10.5820 -2.7550 24.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
216 11.7190 -2.6420 23.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
217 12.3150 -1.4200 23.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
218 13.5520 -1.3130 22.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
219 11.7390 -0.2970 24.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
220 10.6020 -0.3790 24.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
221 1 2 1 0
222 2 4 1 0
223 2 9 1 0
224 4 7 1 0
225 9 8 1 0
226 3 10 2 0
227 10 5 1 0
228 10 11 1 0
229 7 5 1 0
230 5 8 1 0
231 6 11 1 0
232 6 12 1 0
233 12 13 2 0
234 12 18 1 0
235 13 14 1 0
236 18 17 2 0
237 14 15 2 0
238 15 16 1 0
239 15 17 1 0
240 M END
241 $$$$
242 Mpro-x0387_0
243 RDKit 3D
244
245 13 14 0 0 0 0 0 0 0 0999 V2000
246 9.0650 -4.7370 27.6980 O 0 0 0 0 0 0 0 0 0 0 0 0
247 9.2630 -5.0400 26.3380 C 0 0 2 0 0 0 0 0 0 0 0 0
248 10.5520 -4.5380 25.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
249 10.4810 -3.0380 25.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
250 9.7300 -2.7840 24.4990 N 0 0 0 0 0 0 0 0 0 0 0 0
251 9.6860 -1.6170 24.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
252 11.0770 -1.2320 23.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
253 11.9690 -0.1320 24.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
254 13.2030 -0.0890 23.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
255 13.2070 -1.2250 22.2850 S 0 0 0 0 0 0 0 0 0 0 0 0
256 11.7550 -1.8900 22.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
257 8.5600 -3.6210 24.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
258 8.1750 -4.4830 25.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
259 2 1 1 1
260 2 3 1 0
261 2 13 1 0
262 3 4 1 0
263 13 12 1 0
264 4 5 1 0
265 5 6 1 0
266 5 12 1 0
267 6 7 1 0
268 7 8 1 0
269 7 11 2 0
270 8 9 2 0
271 11 10 1 0
272 9 10 1 0
273 M END
274 $$$$
275 Mpro-x0434_0
276 RDKit 3D
277
278 16 17 0 0 0 0 0 0 0 0999 V2000
279 9.3500 0.5820 20.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
280 8.8190 -0.3940 21.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
281 9.4750 -1.1740 22.3370 N 0 0 0 0 0 0 0 0 0 0 0 0
282 10.7480 -0.7020 22.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
283 11.9040 -1.0710 22.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
284 13.1270 -0.5950 22.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
285 13.1750 0.2530 23.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
286 12.0060 0.6220 24.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
287 10.7860 0.1450 23.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
288 7.5250 -0.8400 20.8540 N 0 0 0 0 0 0 0 0 0 0 0 0
289 6.7990 -0.1210 19.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
290 5.5920 0.4820 20.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
291 4.9180 1.1640 19.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
292 5.4700 1.1840 17.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
293 6.6140 0.5890 17.6110 N 0 0 0 0 0 0 0 0 0 0 0 0
294 7.2940 -0.0560 18.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
295 1 2 2 0
296 2 3 1 0
297 2 10 1 0
298 3 4 1 0
299 10 11 1 0
300 4 5 2 0
301 4 9 1 0
302 5 6 1 0
303 9 8 2 0
304 6 7 2 0
305 7 8 1 0
306 11 12 2 0
307 11 16 1 0
308 12 13 1 0
309 16 15 2 0
310 13 14 2 0
311 14 15 1 0
312 M END
313 $$$$
314 Mpro-x0540_0
315 RDKit 3D
316
317 18 19 0 0 0 0 0 0 0 0999 V2000
318 3.0170 1.3310 24.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
319 3.0520 2.1780 23.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
320 4.1930 2.3160 22.5030 N 0 0 0 0 0 0 0 0 0 0 0 0
321 5.3250 1.4190 22.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
322 4.9940 0.1890 21.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
323 5.4150 0.3110 20.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
324 6.4820 -0.4590 19.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
325 6.8600 -0.3400 18.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
326 6.2220 0.4740 17.6640 N 0 0 0 0 0 0 0 0 0 0 0 0
327 5.1900 1.2110 18.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
328 4.7430 1.1700 19.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
329 1.9740 3.1250 23.1900 N 0 0 0 0 0 0 0 0 0 0 0 0
330 0.7790 3.1640 24.0060 C 0 0 1 0 0 0 0 0 0 0 0 0
331 0.6740 4.6020 24.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
332 -0.6450 4.8530 25.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
333 -1.8170 4.5440 24.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
334 -1.7660 3.1150 23.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
335 -0.4170 2.7610 23.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
336 1 2 2 0
337 2 3 1 0
338 2 12 1 0
339 3 4 1 0
340 13 12 1 6
341 4 5 1 0
342 5 6 1 0
343 6 7 2 0
344 6 11 1 0
345 7 8 1 0
346 11 10 2 0
347 8 9 2 0
348 9 10 1 0
349 13 14 1 0
350 13 18 1 0
351 14 15 1 0
352 18 17 1 0
353 15 16 1 0
354 16 17 1 0
355 M END
356 $$$$
357 Mpro-x0678_0
358 RDKit 3D
359
360 16 17 0 0 0 0 0 0 0 0999 V2000
361 9.3830 0.8760 21.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
362 8.8150 0.1360 21.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
363 9.3930 -0.3170 23.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
364 10.9190 -0.3100 23.0710 C 0 0 2 0 0 0 0 0 0 0 0 0
365 11.4420 -1.3750 22.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
366 12.9510 -1.5510 22.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
367 13.4350 -1.7070 23.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
368 12.9210 -0.5420 24.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
369 11.4050 -0.5680 24.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
370 7.5350 -0.3690 21.3780 N 0 0 0 0 0 0 0 0 0 0 0 0
371 6.9680 0.0670 20.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
372 5.7290 0.6970 20.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
373 5.2090 1.1130 18.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
374 5.9450 0.8930 17.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
375 7.1270 0.2980 17.8450 N 0 0 0 0 0 0 0 0 0 0 0 0
376 7.6630 -0.1160 18.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
377 1 2 2 0
378 2 3 1 0
379 2 10 1 0
380 4 3 1 1
381 10 11 1 0
382 4 5 1 0
383 4 9 1 0
384 5 6 1 0
385 9 8 1 0
386 6 7 1 0
387 7 8 1 0
388 11 12 2 0
389 11 16 1 0
390 12 13 1 0
391 16 15 2 0
392 13 14 2 0
393 14 15 1 0
394 M END
395 $$$$
396 Mpro-x0874_0
397 RDKit 3D
398
399 13 14 0 0 0 0 0 0 0 0999 V2000
400 10.3170 3.0110 22.2490 N 0 0 0 0 0 0 0 0 0 0 0 0
401 9.5290 1.7710 22.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
402 9.1930 1.2720 21.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
403 9.1480 1.1080 23.6100 C 0 0 1 0 0 0 0 0 0 0 0 0
404 7.8240 1.0110 23.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
405 7.4350 -0.4970 23.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
406 8.8030 -1.1880 23.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
407 9.7260 -0.4540 23.6850 C 0 0 1 0 0 0 0 0 0 0 0 0
408 11.1510 -0.5360 23.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
409 12.1570 0.3870 23.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
410 13.4110 0.1800 22.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
411 13.2160 -1.2120 21.7920 S 0 0 0 0 0 0 0 0 0 0 0 0
412 11.5290 -1.5290 22.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
413 1 2 1 0
414 2 3 2 0
415 4 2 1 6
416 4 5 1 0
417 4 8 1 0
418 5 6 1 0
419 8 7 1 0
420 8 9 1 6
421 6 7 1 0
422 9 10 1 0
423 9 13 2 0
424 10 11 2 0
425 13 12 1 0
426 11 12 1 0
427 M END
428 $$$$
429 Mpro-x0946_0
430 RDKit 3D
431
432 11 11 0 0 0 0 0 0 0 0999 V2000
433 9.5010 5.0330 22.9960 N 0 0 0 0 0 0 0 0 0 0 0 0
434 12.5900 0.9820 23.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
435 10.3470 5.0850 25.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
436 11.3510 1.0470 23.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
437 11.7070 6.0420 23.5030 O 0 0 0 0 0 0 0 0 0 0 0 0
438 10.8100 2.3190 24.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
439 11.4810 3.5080 23.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
440 12.7250 3.3780 23.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
441 13.2860 2.1310 22.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
442 13.3900 -0.7680 22.6610 Br 0 0 0 0 0 0 0 0 0 0 0 0
443 10.8200 5.0300 23.9710 S 0 0 2 0 0 0 0 0 0 0 0 0
444 11 1 1 6
445 11 3 2 0
446 11 5 2 0
447 11 7 1 0
448 2 4 2 0
449 2 9 1 0
450 2 10 1 0
451 4 6 1 0
452 9 8 2 0
453 6 7 2 0
454 7 8 1 0
455 M END
456 $$$$
457 Mpro-x0995_0
458 RDKit 3D
459
460 7 7 0 0 0 0 0 0 0 0999 V2000
461 3.7850 2.0230 19.5670 N 0 0 0 0 0 0 0 0 0 0 0 0
462 4.7510 1.1870 19.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
463 5.1930 0.1020 19.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
464 6.1180 -0.7710 19.5310 N 0 0 0 0 0 0 0 0 0 0 0 0
465 6.6310 -0.5440 18.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
466 6.2960 0.4610 17.4430 N 0 0 0 0 0 0 0 0 0 0 0 0
467 5.3600 1.3160 17.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
468 1 2 1 0
469 2 3 2 0
470 2 7 1 0
471 3 4 1 0
472 7 6 2 0
473 4 5 2 0
474 5 6 1 0
475 M END
476 $$$$
477 Mpro-x1077_0
478 RDKit 3D
479
480 15 16 0 0 0 0 0 0 0 0999 V2000
481 9.9560 1.4220 21.3550 N 0 0 0 0 0 0 0 0 0 0 0 0
482 9.8170 0.4550 21.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
483 7.3620 -5.9270 25.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
484 9.6490 -0.6980 22.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
485 10.2640 -1.8400 22.3260 N 0 0 0 0 0 0 0 0 0 0 0 0
486 8.9450 -0.5990 23.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
487 9.5930 -4.0990 25.2400 N 0 0 0 0 0 0 0 0 0 0 0 0
488 8.8740 -1.7100 24.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
489 9.5130 -2.9150 24.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
490 10.1850 -2.9020 23.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
491 9.9550 -5.4170 24.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
492 8.9660 -5.9220 23.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
493 7.5010 -5.7070 24.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
494 7.3510 -4.8000 26.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
495 8.7670 -4.2080 26.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
496 1 2 3 0
497 2 4 1 0
498 4 5 2 0
499 4 6 1 0
500 3 13 1 0
501 3 14 1 0
502 13 12 1 0
503 14 15 1 0
504 5 10 1 0
505 6 8 2 0
506 10 9 2 0
507 8 9 1 0
508 7 9 1 0
509 7 11 1 0
510 7 15 1 0
511 11 12 1 0
512 M END
513 $$$$
514 Mpro-x1093_0
515 RDKit 3D
516
517 19 21 0 0 0 0 0 0 0 0999 V2000
518 13.9130 -1.2590 23.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
519 12.5110 -0.9700 23.5310 N 0 0 0 0 0 0 0 0 0 0 0 0
520 9.1000 1.2550 21.1530 O 0 0 0 0 0 0 0 0 0 0 0 0
521 11.6150 -1.9330 22.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
522 9.9240 -0.2280 22.6330 N 0 0 0 0 0 0 0 0 0 0 0 0
523 10.1650 -1.5840 23.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
524 6.7830 0.2880 17.8390 N 0 0 0 0 0 0 0 0 0 0 0 0
525 10.7420 0.7360 23.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
526 4.7860 1.4690 18.5050 N 0 0 0 0 0 0 0 0 0 0 0 0
527 12.1970 0.4050 23.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
528 9.1590 0.1020 21.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
529 8.3780 -1.0090 20.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
530 7.5260 -0.4030 19.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
531 7.7680 -0.4040 18.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
532 5.8860 0.7470 18.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
533 4.0720 1.8050 19.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
534 4.4050 1.4630 20.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
535 5.5480 0.7300 21.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
536 6.3230 0.3480 20.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
537 1 2 1 0
538 2 4 1 0
539 2 10 1 0
540 4 6 1 0
541 10 8 1 0
542 3 11 2 0
543 11 5 1 0
544 11 12 1 0
545 6 5 1 0
546 5 8 1 0
547 7 14 1 0
548 7 15 1 0
549 14 13 2 0
550 15 9 2 0
551 15 19 1 0
552 9 16 1 0
553 16 17 2 0
554 12 13 1 0
555 13 19 1 0
556 19 18 2 0
557 17 18 1 0
558 M END
559 $$$$
560 Mpro-x1249_0
561 RDKit 3D
562
563 18 19 0 0 0 0 0 0 0 0999 V2000
564 8.5420 0.5850 24.9250 N 0 0 0 0 0 0 0 0 0 0 0 0
565 7.7940 1.3450 24.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
566 8.2640 2.3450 23.4580 O 0 0 0 0 0 0 0 0 0 0 0 0
567 9.9260 0.9180 25.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
568 14.0600 -1.8530 20.5550 N 0 0 0 0 0 0 0 0 0 0 0 0
569 3.5640 0.9570 23.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
570 10.8450 0.2990 24.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
571 6.4250 0.8450 23.8150 N 0 0 0 0 0 0 0 0 0 0 0 0
572 12.0070 0.9620 23.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
573 12.8550 0.3860 22.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
574 12.5210 -0.8490 22.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
575 13.3580 -1.4190 21.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
576 11.3630 -1.5210 22.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
577 10.5270 -0.9460 23.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
578 5.5720 0.7280 25.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
579 4.1400 0.2280 24.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
580 4.3070 0.9270 22.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
581 5.7020 1.5370 22.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
582 1 2 1 0
583 1 4 1 0
584 2 3 2 0
585 2 8 1 0
586 4 7 1 0
587 8 15 1 0
588 8 18 1 0
589 7 9 2 0
590 7 14 1 0
591 5 12 3 0
592 12 11 1 0
593 6 16 1 0
594 6 17 1 0
595 16 15 1 0
596 17 18 1 0
597 9 10 1 0
598 14 13 2 0
599 10 11 2 0
600 11 13 1 0
601 M END
602 $$$$