Mercurial > repos > bgruening > sucos_clustering

comparison test-data/split_1.sdf @ 0:f80cfac80c53 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
author bgruening
date Wed, 02 Oct 2019 12:58:19 -0400
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-1:000000000000 0:f80cfac80c53
1
2 RDKit 3D
3
4 19 20 0 0 0 0 0 0 0 0999 V2000
5 25.8690 10.6750 17.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
6 24.7660 11.4770 18.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
7 24.1650 12.4880 17.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
8 23.1480 13.2570 18.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
9 22.7300 13.0010 19.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
10 21.6190 13.8450 20.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
11 23.3280 11.9670 20.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
12 22.9000 11.7560 21.6900 O 0 0 0 0 0 0 0 0 0 0 0 0
13 23.1990 10.4520 22.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
14 22.3800 10.3250 23.4930 C 0 0 1 0 0 0 0 0 0 0 0 0
15 22.7510 9.1510 24.2170 O 0 0 0 0 0 0 0 0 0 0 0 0
16 22.5930 11.5910 24.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
17 22.2540 11.3630 25.7760 N 0 0 0 0 0 0 0 0 0 0 0 0
18 22.5710 12.5910 26.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
19 22.1760 12.4110 28.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
20 20.7810 12.0710 28.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
21 20.5060 10.8660 27.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
22 20.8170 11.0700 25.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
23 24.3600 11.2090 19.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
24 2 1 1 0
25 3 2 2 0
26 4 3 1 0
27 5 4 2 0
28 6 5 1 0
29 7 5 1 0
30 8 7 1 0
31 9 8 1 0
32 10 9 1 0
33 10 11 1 1
34 12 10 1 0
35 13 12 1 0
36 14 13 1 0
37 15 14 1 0
38 16 15 1 0
39 17 16 1 0
40 18 17 1 0
41 18 13 1 0
42 19 7 2 0
43 19 2 1 0
44 M END
45 $$$$
46
47 RDKit 3D
48
49 11 12 0 0 0 0 0 0 0 0999 V2000
50 22.8090 9.2070 24.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
51 22.4710 10.1080 23.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
52 21.8900 9.6340 22.1960 N 0 0 0 0 0 0 0 0 0 0 0 0
53 21.5680 10.5170 21.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
54 21.7580 11.8790 21.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
55 22.3130 12.3920 22.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
56 22.5210 13.7530 22.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
57 23.0810 14.2110 23.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
58 23.4470 13.3190 24.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
59 23.2450 11.9700 24.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
60 22.6750 11.4850 23.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
61 2 1 1 0
62 3 2 2 0
63 4 3 1 0
64 5 4 2 0
65 6 5 1 0
66 7 6 2 0
67 8 7 1 0
68 9 8 2 0
69 10 9 1 0
70 11 2 1 0
71 11 10 2 0
72 11 6 1 0
73 M END
74 $$$$
75
76 RDKit 3D
77
78 11 12 0 0 0 0 0 0 0 0999 V2000
79 22.7770 9.1670 24.9740 N 0 0 0 0 0 0 0 0 0 0 0 0
80 22.4280 10.0140 24.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
81 22.6770 11.3690 24.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
82 22.2930 12.2600 23.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
83 21.6430 11.7880 22.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
84 21.2220 12.6270 21.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
85 20.5740 12.1120 20.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
86 20.3400 10.7540 19.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
87 20.7580 9.9010 20.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
88 21.4090 10.3980 22.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
89 21.7960 9.5320 23.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
90 2 1 1 0
91 3 2 2 0
92 4 3 1 0
93 5 4 2 0
94 6 5 1 0
95 7 6 2 0
96 8 7 1 0
97 9 8 2 0
98 10 9 1 0
99 10 5 1 0
100 11 10 2 0
101 11 2 1 0
102 M END
103 $$$$
104
105 RDKit 3D
106
107 15 16 0 0 0 0 0 0 0 0999 V2000
108 22.4510 9.0090 24.4670 N 0 0 0 0 0 0 0 0 0 0 0 0
109 22.5180 10.3550 24.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
110 22.9990 11.2350 24.9790 N 0 0 0 0 0 0 0 0 0 0 0 0
111 23.1030 12.5320 24.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
112 22.7060 13.0330 23.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
113 22.1940 12.1570 22.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
114 22.0810 10.8000 22.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
115 21.5800 9.9040 21.8960 N 0 0 0 0 0 0 0 0 0 0 0 0
116 21.5550 10.3020 20.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
117 22.9570 10.4800 19.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
118 24.0930 10.2030 20.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
119 25.3650 10.3660 20.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
120 25.5090 10.8070 18.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
121 24.3830 11.0830 18.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
122 23.1090 10.9240 18.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
123 2 1 1 0
124 3 2 2 0
125 4 3 1 0
126 5 4 2 0
127 6 5 1 0
128 7 2 1 0
129 7 6 2 0
130 8 7 1 0
131 9 8 1 0
132 10 9 1 0
133 11 10 2 0
134 12 11 1 0
135 13 12 2 0
136 14 13 1 0
137 15 10 1 0
138 15 14 2 0
139 M END
140 $$$$
141
142 RDKit 3D
143
144 14 15 0 0 0 0 0 0 0 0999 V2000
145 25.2210 12.3240 18.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
146 25.2950 10.9960 18.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
147 24.3010 10.4520 19.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
148 23.2220 11.2280 19.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
149 22.1370 10.6280 20.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
150 22.4080 10.7370 21.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
151 21.4270 9.8630 22.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
152 21.7420 9.8660 24.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
153 23.1460 9.4340 24.4920 N 0 0 0 0 0 0 0 0 0 0 0 0
154 24.1030 10.3610 23.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
155 23.8510 10.3500 22.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
156 23.1570 12.5620 19.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
157 24.1500 13.1090 18.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
158 26.1900 12.8500 17.2940 F 0 0 0 0 0 0 0 0 0 0 0 0
159 2 1 2 0
160 3 2 1 0
161 4 3 2 0
162 5 4 1 0
163 6 5 1 0
164 7 6 1 0
165 8 7 1 0
166 9 8 1 0
167 10 9 1 0
168 11 10 1 0
169 11 6 1 0
170 12 4 1 0
171 13 12 2 0
172 13 1 1 0
173 14 1 1 0
174 M END
175 $$$$
176
177 RDKit 3D
178
179 18 20 0 0 0 0 0 0 0 0999 V2000
180 22.7740 9.2060 24.7160 N 0 0 0 0 0 0 0 0 0 0 0 0
181 22.6730 10.1680 23.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
182 22.6480 11.5040 24.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
183 22.5410 12.4950 23.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
184 22.4360 12.1560 21.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
185 22.4390 10.8180 21.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
186 22.3390 10.4160 20.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
187 23.4770 9.5130 19.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
188 24.8250 10.1870 19.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
189 25.0890 11.2540 18.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
190 26.3260 11.8750 18.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
191 27.3220 11.4120 19.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
192 28.6590 11.7950 19.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
193 29.1750 10.9440 20.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
194 28.2120 10.0690 21.2490 N 0 0 0 0 0 0 0 0 0 0 0 0
195 27.0680 10.3360 20.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
196 25.8240 9.7170 20.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
197 22.5470 9.8480 22.5050 N 0 0 0 0 0 0 0 0 0 0 0 0
198 2 1 1 0
199 3 2 2 0
200 4 3 1 0
201 5 4 2 0
202 6 5 1 0
203 7 6 1 0
204 8 7 1 0
205 9 8 1 0
206 10 9 2 0
207 11 10 1 0
208 12 11 2 0
209 13 12 1 0
210 14 13 2 0
211 15 14 1 0
212 16 15 1 0
213 16 12 1 0
214 17 16 2 0
215 17 9 1 0
216 18 6 2 0
217 18 2 1 0
218 M END
219 $$$$
220
221 RDKit 3D
222
223 21 23 0 0 0 0 0 0 0 0999 V2000
224 22.6900 9.3460 24.4820 N 0 0 0 0 0 0 0 0 0 0 0 0
225 22.7870 10.6500 24.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
226 23.0810 11.5110 25.1640 N 0 0 0 0 0 0 0 0 0 0 0 0
227 23.1550 12.8130 24.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
228 22.9370 13.3140 23.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
229 22.6290 12.4490 22.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
230 22.5360 11.0880 22.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
231 22.2030 10.1450 21.8580 N 0 0 0 0 0 0 0 0 0 0 0 0
232 21.9100 10.4610 20.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
233 23.1110 10.8820 19.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
234 22.9310 11.3890 18.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
235 24.0150 11.7690 17.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
236 25.2920 11.6680 18.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
237 25.5080 11.1670 19.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
238 24.4040 10.7800 20.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
239 26.8870 11.0930 19.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
240 27.8330 12.0650 19.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
241 29.0910 11.9730 20.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
242 29.3740 10.9330 21.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
243 28.4890 9.9800 21.3850 N 0 0 0 0 0 0 0 0 0 0 0 0
244 27.2660 10.0830 20.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
245 2 1 1 0
246 3 2 2 0
247 4 3 1 0
248 5 4 2 0
249 6 5 1 0
250 7 2 1 0
251 7 6 2 0
252 8 7 1 0
253 9 8 1 0
254 10 9 1 0
255 11 10 2 0
256 12 11 1 0
257 13 12 2 0
258 14 13 1 0
259 15 10 1 0
260 15 14 2 0
261 16 14 1 0
262 17 16 2 0
263 18 17 1 0
264 19 18 2 0
265 20 19 1 0
266 21 16 1 0
267 21 20 2 0
268 M END
269 $$$$
270
271 RDKit 3D
272
273 20 21 0 0 0 0 0 0 0 0999 V2000
274 21.2480 11.2160 24.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
275 21.1020 11.0880 25.9790 N 0 0 0 0 0 0 0 0 0 0 0 0
276 20.1520 11.7400 26.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
277 19.2750 12.3940 26.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
278 20.2050 11.6230 28.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
279 20.1270 12.9990 28.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
280 20.9520 13.0380 30.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
281 22.6540 13.4720 29.6460 S 0 0 0 0 0 0 0 0 0 0 0 0
282 22.7090 11.4410 24.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
283 22.8180 11.5780 22.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
284 22.3510 10.3050 22.0930 N 0 0 0 0 0 0 0 0 0 0 0 0
285 20.9200 10.1140 22.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
286 20.7360 9.9660 23.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
287 22.5750 10.2440 20.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
288 23.9890 10.6020 20.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
289 25.0820 9.9220 20.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
290 26.3780 10.2710 20.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
291 26.5780 11.2950 19.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
292 25.4840 11.9720 18.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
293 24.1890 11.6250 19.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
294 1 2 1 0
295 3 2 1 0
296 4 3 2 0
297 5 3 1 0
298 6 5 1 0
299 7 6 1 0
300 8 7 1 0
301 9 1 1 0
302 10 9 1 0
303 11 10 1 0
304 12 11 1 0
305 13 12 1 0
306 13 1 1 0
307 14 11 1 0
308 15 14 1 0
309 16 15 2 0
310 17 16 1 0
311 18 17 2 0
312 19 18 1 0
313 20 15 1 0
314 20 19 2 0
315 M END
316 $$$$
317
318 RDKit 3D
319
320 20 21 0 0 0 0 0 0 0 0999 V2000
321 23.0110 10.6350 19.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
322 24.2670 11.1650 19.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
323 25.2960 11.1360 20.1630 N 0 0 0 0 0 0 0 0 0 0 0 0
324 24.9890 12.0920 21.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
325 23.7420 11.5350 21.9210 C 0 0 2 0 0 0 0 0 0 0 0 0
326 22.6410 11.4290 20.9740 N 0 0 0 0 0 0 0 0 0 0 0 0
327 26.6000 11.4040 19.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
328 27.7300 10.8900 20.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
329 27.6290 9.6500 21.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
330 28.6700 9.1850 21.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
331 29.8180 9.9600 22.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
332 29.9260 11.1970 21.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
333 28.8800 11.6630 20.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
334 23.3760 12.3720 23.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
335 24.0930 12.1770 24.2210 N 0 0 0 0 0 0 0 0 0 0 0 0
336 22.4610 13.1780 23.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
337 23.8850 12.9460 25.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
338 24.7100 14.2290 25.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
339 26.3830 13.8570 26.0370 S 0 0 0 0 0 0 0 0 0 0 0 0
340 30.8240 9.5080 22.7950 F 0 0 0 0 0 0 0 0 0 0 0 0
341 2 1 1 0
342 3 2 1 0
343 4 3 1 0
344 5 4 1 0
345 6 1 1 0
346 6 5 1 0
347 7 3 1 0
348 8 7 1 0
349 9 8 2 0
350 10 9 1 0
351 11 10 2 0
352 12 11 1 0
353 13 8 1 0
354 13 12 2 0
355 5 14 1 1
356 15 14 1 0
357 16 14 2 0
358 17 15 1 0
359 18 17 1 0
360 19 18 1 0
361 20 11 1 0
362 M END
363 $$$$
364
365 RDKit 3D
366
367 10 10 0 0 0 0 0 0 0 0999 V2000
368 24.4730 11.1990 19.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
369 25.5530 12.0600 20.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
370 23.9840 11.0460 18.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
371 23.8330 10.4330 20.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
372 26.1360 12.7690 19.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
373 24.5550 11.7420 17.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
374 22.3160 10.6870 21.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
375 25.6290 12.6010 17.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
376 21.6740 10.0940 22.2270 N 0 0 0 0 0 0 0 0 0 0 0 0
377 26.1850 13.2880 16.6940 O 0 0 0 0 0 0 0 0 0 0 0 0
378 2 1 2 0
379 3 1 1 0
380 4 1 1 0
381 5 2 1 0
382 6 3 2 0
383 7 4 1 0
384 8 6 1 0
385 8 5 2 0
386 9 7 1 0
387 10 8 1 0
388 M END
389 $$$$