comparison test-data/split_3.sdf @ 0:f80cfac80c53 draft

"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
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:f80cfac80c53
1
2 RDKit 3D
3
4 15 16 0 0 0 0 0 0 0 0999 V2000
5 18.6370 11.5460 19.0470 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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7 19.1300 12.5410 21.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
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36 M END
37 $$$$
38
39 RDKit 3D
40
41 16 18 0 0 0 0 0 0 0 0999 V2000
42 20.6710 12.3670 19.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
43 20.3560 11.0080 19.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
44 20.7970 10.1550 20.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
45 21.5490 10.6510 21.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
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55 23.0100 11.6160 23.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
56 22.5970 12.5050 22.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
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76 M END
77 $$$$
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79 RDKit 3D
80
81 14 16 0 0 0 0 0 0 0 0999 V2000
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85 23.1760 11.1930 21.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
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87 22.1720 12.5670 22.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
88 21.3450 10.2690 22.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
89 23.5010 10.6150 23.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
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93 23.5150 12.7690 19.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
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112 M END
113 $$$$
114
115 RDKit 3D
116
117 18 20 0 0 0 0 0 0 0 0999 V2000
118 23.0640 11.1570 21.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
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131 22.0160 12.5960 22.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
132 21.3890 13.0490 23.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
133 22.3330 13.2670 21.4050 N 0 0 0 0 0 0 0 0 0 0 0 0
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156 M END
157 $$$$
158
159 RDKit 3D
160
161 18 20 0 0 0 0 0 0 0 0999 V2000
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170 23.4620 12.1740 25.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
171 20.3110 10.2350 20.6900 C 0 0 2 0 0 0 0 0 0 0 0 0
172 20.9600 10.1290 19.2970 C 0 0 2 0 0 0 0 0 0 0 0 0
173 22.4150 10.4540 19.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
174 22.8520 11.5900 18.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
175 24.2190 11.8770 18.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
176 25.1550 11.0300 19.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
177 24.7320 9.8880 19.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
178 23.3660 9.6010 19.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
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200 M END
201 $$$$
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203 RDKit 3D
204
205 18 19 0 0 0 0 0 0 0 0999 V2000
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207 20.4480 9.9120 20.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
208 21.9580 9.7750 22.5930 N 0 0 0 0 0 0 0 0 0 0 0 0
209 21.4410 10.6590 21.5600 C 0 0 2 0 0 0 0 0 0 0 0 0
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211 22.4110 10.2380 23.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
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213 23.3020 12.1300 25.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
214 21.7010 12.4110 23.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
215 20.7420 11.8240 22.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
216 22.5740 11.2210 20.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
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221 27.2020 11.8150 18.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
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243 M END
244 $$$$
245
246 RDKit 3D
247
248 19 21 0 0 0 0 0 0 0 0999 V2000
249 22.0940 13.5060 22.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
250 20.3830 9.5620 20.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
251 22.1270 9.6730 22.3260 N 0 0 0 0 0 0 0 0 0 0 0 0
252 21.4940 10.3980 21.2350 C 0 0 2 0 0 0 0 0 0 0 0 0
253 22.6380 9.3820 24.4820 N 0 0 0 0 0 0 0 0 0 0 0 0
254 22.3980 10.1870 23.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
255 22.5000 11.5100 23.6070 N 0 0 0 0 0 0 0 0 0 0 0 0
256 23.2840 12.0670 24.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
257 21.8820 12.3070 22.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
258 20.9130 11.7030 21.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
259 22.5070 10.7290 20.1430 C 0 0 1 0 0 0 0 0 0 0 0 0
260 23.9330 10.4550 20.6120 C 0 0 1 0 0 0 0 0 0 0 0 0
261 23.2540 9.4980 19.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
262 24.8290 11.4040 19.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
263 24.8820 11.4350 18.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
264 25.7300 12.3320 17.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
265 26.5150 13.2000 18.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
266 26.4580 13.1710 20.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
267 25.6130 12.2730 20.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
268 4 2 1 6
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282 12 14 1 6
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288 19 14 1 0
289 M END
290 $$$$
291
292 RDKit 3D
293
294 16 17 0 0 0 0 0 0 0 0999 V2000
295 21.3640 10.5720 21.8100 C 0 0 1 0 0 0 0 0 0 0 0 0
296 22.5260 10.7940 20.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
297 21.7650 9.7570 22.9510 N 0 0 0 0 0 0 0 0 0 0 0 0
298 20.8520 11.9280 22.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
299 20.2790 9.8280 21.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
300 23.8090 10.3570 21.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
301 22.3130 11.4350 19.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
302 22.4050 10.1940 23.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
303 22.0020 12.7140 22.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
304 24.8880 10.5560 20.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
305 23.3940 11.6280 18.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
306 22.6430 11.8420 24.2920 S 0 0 0 0 0 0 0 0 0 0 0 0
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308 24.6750 11.1950 19.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
309 25.7040 11.4130 18.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
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328 M END
329 $$$$
330
331 RDKit 3D
332
333 20 22 0 0 0 0 0 0 0 0999 V2000
334 21.9670 12.1590 22.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
335 22.0870 9.7810 22.3570 N 0 0 0 0 0 0 0 0 0 0 0 0
336 21.7990 13.3470 22.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
337 21.7250 10.9910 21.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
338 22.4050 11.6040 23.7520 N 0 0 0 0 0 0 0 0 0 0 0 0
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342 20.2460 10.8230 21.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
343 19.8630 9.8830 20.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
344 18.5290 9.7390 19.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
345 17.5600 10.5330 20.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
346 17.9210 11.4590 21.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
347 19.2540 11.6030 21.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
348 22.6070 11.2230 20.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
349 22.4200 12.3320 19.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
350 23.2410 12.5470 18.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
351 24.2630 11.6640 18.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
352 24.4610 10.5600 18.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
353 23.6360 10.3370 20.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
354 3 1 2 0
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376 M END
377 $$$$
378
379 RDKit 3D
380
381 8 8 0 0 0 0 0 0 0 0999 V2000
382 43.2120 1.2010 21.1900 N 0 0 0 0 0 0 0 0 0 0 0 0
383 42.0970 1.7030 22.0340 C 0 0 2 0 0 0 0 0 0 0 0 0
384 41.2120 2.6840 21.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
385 41.4260 2.9540 20.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
386 42.6930 2.1910 23.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
387 44.2130 1.9390 23.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
388 44.4930 1.6950 21.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
389 40.1570 3.2440 21.9570 N 0 0 0 0 0 0 0 0 0 0 0 0
390 2 1 1 0
391 2 3 1 6
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398 M END
399 $$$$