Mercurial > repos > bgruening > sucos_max_score

comparison test-data/split_3.sdf @ 0:bb5365381c8f 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 12:57:54 -0400
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-1:000000000000 0:bb5365381c8f
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
6 19.3410 11.4910 20.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
7 19.1300 12.5410 21.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
8 20.1120 10.3920 20.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
9 19.7080 12.5060 22.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
10 20.6710 10.3800 22.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
11 20.4820 11.4070 23.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
12 21.4530 9.4460 22.7560 N 0 0 0 0 0 0 0 0 0 0 0 0
13 21.7320 9.9040 23.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
14 21.1510 11.1000 24.2190 N 0 0 0 0 0 0 0 0 0 0 0 0
15 22.5310 9.1910 24.8790 N 0 0 0 0 0 0 0 0 0 0 0 0
16 21.2170 11.9110 25.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
17 20.4620 11.2450 26.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
18 21.0350 11.5770 27.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
19 20.9480 12.9640 28.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
20 2 1 1 0
21 3 2 2 0
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34 14 13 1 0
35 15 14 1 0
36 M END
37 $$$$
38
39 RDKit 3D
40
41 16 18 0 0 0 0 0 0 0 0999 V2000
42 20.6710 12.3670 19.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
43 20.3560 11.0080 19.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
44 20.7970 10.1550 20.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
45 21.5490 10.6510 21.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
46 21.8550 12.0130 21.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
47 21.4090 12.8650 20.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
48 20.2040 13.2140 18.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
49 18.9460 13.0790 18.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
50 19.8500 14.9600 16.8550 S 0 0 0 0 0 0 0 0 0 0 0 0
51 20.8860 14.2450 18.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
52 18.5460 13.9340 17.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
53 21.9520 9.8170 22.5630 N 0 0 0 0 0 0 0 0 0 0 0 0
54 22.6670 10.2610 23.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
55 23.0100 11.6160 23.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
56 22.5970 12.5050 22.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
57 23.0640 9.3990 24.5550 N 0 0 0 0 0 0 0 0 0 0 0 0
58 2 1 2 0
59 3 2 1 0
60 4 3 2 0
61 5 4 1 0
62 6 1 1 0
63 6 5 2 0
64 7 1 1 0
65 8 7 1 0
66 10 9 1 0
67 10 7 2 0
68 11 9 1 0
69 11 8 2 0
70 12 4 1 0
71 13 12 2 0
72 14 13 1 0
73 15 5 1 0
74 15 14 2 0
75 16 13 1 0
76 M END
77 $$$$
78
79 RDKit 3D
80
81 14 16 0 0 0 0 0 0 0 0999 V2000
82 22.5850 11.1260 22.4670 C 0 0 1 0 0 0 0 0 0 0 0 0
83 22.4650 13.2910 21.5170 N 0 0 0 0 0 0 0 0 0 0 0 0
84 21.5180 12.9300 23.6420 O 0 0 0 0 0 0 0 0 0 0 0 0
85 23.1760 11.1930 21.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
86 22.7650 9.4680 24.1810 N 0 0 0 0 0 0 0 0 0 0 0 0
87 22.1720 12.5670 22.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
88 21.3450 10.2690 22.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
89 23.5010 10.6150 23.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
90 23.0740 12.4520 20.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
91 23.7590 10.2030 20.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
92 21.3310 9.5780 23.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
93 23.5150 12.7690 19.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
94 24.2170 10.4950 19.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
95 24.1050 11.7710 18.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
96 4 1 1 0
97 6 3 2 0
98 6 2 1 0
99 6 1 1 0
100 1 7 1 6
101 8 5 1 0
102 8 1 1 0
103 9 4 2 0
104 9 2 1 0
105 10 4 1 0
106 11 7 1 0
107 11 5 1 0
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109 13 10 2 0
110 14 13 1 0
111 14 12 2 0
112 M END
113 $$$$
114
115 RDKit 3D
116
117 18 20 0 0 0 0 0 0 0 0999 V2000
118 23.0640 11.1570 21.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
119 22.4100 11.1460 22.4090 C 0 0 1 0 0 0 0 0 0 0 0 0
120 23.7250 10.1530 20.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
121 21.1600 10.2940 22.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
122 24.2690 10.4280 19.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
123 23.5300 12.6970 19.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
124 21.1960 9.6620 23.8710 C 0 0 2 0 0 0 0 0 0 0 0 0
125 24.1850 11.6950 18.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
126 20.4560 10.4360 24.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
127 22.6380 9.6050 24.2420 N 0 0 0 0 0 0 0 0 0 0 0 0
128 19.1900 10.7600 24.5760 O 0 0 0 0 0 0 0 0 0 0 0 0
129 20.9280 10.7000 26.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
130 23.3740 10.6570 23.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
131 22.0160 12.5960 22.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
132 21.3890 13.0490 23.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
133 22.3330 13.2670 21.4050 N 0 0 0 0 0 0 0 0 0 0 0 0
134 22.9950 12.4010 20.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
135 18.6260 11.5710 25.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
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137 3 1 2 0
138 2 4 1 6
139 5 3 1 0
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149 14 2 1 0
150 15 14 2 0
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152 17 16 1 0
153 17 6 2 0
154 17 1 1 0
155 18 11 1 0
156 M END
157 $$$$
158
159 RDKit 3D
160
161 18 20 0 0 0 0 0 0 0 0999 V2000
162 22.3040 13.8190 23.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
163 22.1100 12.5920 23.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
164 21.6750 9.8630 22.7290 N 0 0 0 0 0 0 0 0 0 0 0 0
165 21.3470 12.1200 21.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
166 22.6540 11.6650 23.9910 N 0 0 0 0 0 0 0 0 0 0 0 0
167 21.1410 10.7430 21.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
168 22.9440 9.3390 24.6410 N 0 0 0 0 0 0 0 0 0 0 0 0
169 22.4280 10.2710 23.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
170 23.4620 12.1740 25.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
171 20.3110 10.2350 20.6900 C 0 0 2 0 0 0 0 0 0 0 0 0
172 20.9600 10.1290 19.2970 C 0 0 2 0 0 0 0 0 0 0 0 0
173 22.4150 10.4540 19.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
174 22.8520 11.5900 18.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
175 24.2190 11.8770 18.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
176 25.1550 11.0300 19.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
177 24.7320 9.8880 19.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
178 23.3660 9.6010 19.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
179 20.0560 11.3180 19.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
180 2 1 2 0
181 4 2 1 0
182 5 2 1 0
183 6 3 1 0
184 6 4 2 0
185 8 3 2 0
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195 16 15 1 0
196 17 16 2 0
197 17 12 1 0
198 18 11 1 0
199 18 10 1 0
200 M END
201 $$$$
202
203 RDKit 3D
204
205 18 19 0 0 0 0 0 0 0 0999 V2000
206 21.7710 13.6180 23.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
207 20.4480 9.9120 20.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
208 21.9580 9.7750 22.5930 N 0 0 0 0 0 0 0 0 0 0 0 0
209 21.4410 10.6590 21.5600 C 0 0 2 0 0 0 0 0 0 0 0 0
210 22.8560 9.3660 24.5700 N 0 0 0 0 0 0 0 0 0 0 0 0
211 22.4110 10.2380 23.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
212 22.4690 11.5700 23.9630 N 0 0 0 0 0 0 0 0 0 0 0 0
213 23.3020 12.1300 25.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
214 21.7010 12.4110 23.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
215 20.7420 11.8240 22.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
216 22.5740 11.2210 20.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
217 23.6120 10.1510 20.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
218 24.8600 10.7440 19.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
219 26.0870 10.6220 20.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
220 27.2630 11.1540 19.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
221 27.2020 11.8150 18.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
222 25.9830 11.9410 17.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
223 24.8150 11.4010 18.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
224 4 2 1 6
225 4 3 1 0
226 6 5 1 0
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230 9 1 2 0
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235 12 11 1 0
236 13 12 1 0
237 14 13 2 0
238 15 14 1 0
239 16 15 2 0
240 17 16 1 0
241 18 13 1 0
242 18 17 2 0
243 M END
244 $$$$
245
246 RDKit 3D
247
248 19 21 0 0 0 0 0 0 0 0999 V2000
249 22.0940 13.5060 22.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
250 20.3830 9.5620 20.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
251 22.1270 9.6730 22.3260 N 0 0 0 0 0 0 0 0 0 0 0 0
252 21.4940 10.3980 21.2350 C 0 0 2 0 0 0 0 0 0 0 0 0
253 22.6380 9.3820 24.4820 N 0 0 0 0 0 0 0 0 0 0 0 0
254 22.3980 10.1870 23.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
255 22.5000 11.5100 23.6070 N 0 0 0 0 0 0 0 0 0 0 0 0
256 23.2840 12.0670 24.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
257 21.8820 12.3070 22.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
258 20.9130 11.7030 21.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
259 22.5070 10.7290 20.1430 C 0 0 1 0 0 0 0 0 0 0 0 0
260 23.9330 10.4550 20.6120 C 0 0 1 0 0 0 0 0 0 0 0 0
261 23.2540 9.4980 19.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
262 24.8290 11.4040 19.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
263 24.8820 11.4350 18.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
264 25.7300 12.3320 17.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
265 26.5150 13.2000 18.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
266 26.4580 13.1710 20.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
267 25.6130 12.2730 20.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
268 4 2 1 6
269 4 3 1 0
270 6 5 1 0
271 6 3 2 0
272 7 6 1 0
273 8 7 1 0
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278 11 4 1 0
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280 13 12 1 0
281 11 13 1 6
282 12 14 1 6
283 15 14 2 0
284 16 15 1 0
285 17 16 2 0
286 18 17 1 0
287 19 18 2 0
288 19 14 1 0
289 M END
290 $$$$
291
292 RDKit 3D
293
294 16 17 0 0 0 0 0 0 0 0999 V2000
295 21.3640 10.5720 21.8100 C 0 0 1 0 0 0 0 0 0 0 0 0
296 22.5260 10.7940 20.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
297 21.7650 9.7570 22.9510 N 0 0 0 0 0 0 0 0 0 0 0 0
298 20.8520 11.9280 22.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
299 20.2790 9.8280 21.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
300 23.8090 10.3570 21.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
301 22.3130 11.4350 19.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
302 22.4050 10.1940 23.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
303 22.0020 12.7140 22.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
304 24.8880 10.5560 20.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
305 23.3940 11.6280 18.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
306 22.6430 11.8420 24.2920 S 0 0 0 0 0 0 0 0 0 0 0 0
307 22.9320 9.2680 24.7800 N 0 0 0 0 0 0 0 0 0 0 0 0
308 24.6750 11.1950 19.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
309 25.7040 11.4130 18.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
310 27.1050 11.3380 18.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
311 2 1 1 0
312 3 1 1 0
313 4 1 1 0
314 1 5 1 6
315 6 2 2 0
316 7 2 1 0
317 8 3 2 0
318 9 4 1 0
319 10 6 1 0
320 11 7 2 0
321 12 8 1 0
322 12 9 1 0
323 13 8 1 0
324 14 10 2 0
325 14 11 1 0
326 15 14 1 0
327 16 15 1 0
328 M END
329 $$$$
330
331 RDKit 3D
332
333 20 22 0 0 0 0 0 0 0 0999 V2000
334 21.9670 12.1590 22.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
335 22.0870 9.7810 22.3570 N 0 0 0 0 0 0 0 0 0 0 0 0
336 21.7990 13.3470 22.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
337 21.7250 10.9910 21.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
338 22.4050 11.6040 23.7520 N 0 0 0 0 0 0 0 0 0 0 0 0
339 22.4510 10.1860 23.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
340 22.8260 9.3810 24.5860 N 0 0 0 0 0 0 0 0 0 0 0 0
341 22.7290 12.3950 24.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
342 20.2460 10.8230 21.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
343 19.8630 9.8830 20.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
344 18.5290 9.7390 19.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
345 17.5600 10.5330 20.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
346 17.9210 11.4590 21.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
347 19.2540 11.6030 21.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
348 22.6070 11.2230 20.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
349 22.4200 12.3320 19.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
350 23.2410 12.5470 18.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
351 24.2630 11.6640 18.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
352 24.4610 10.5600 18.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
353 23.6360 10.3370 20.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
354 3 1 2 0
355 4 2 1 0
356 4 1 1 0
357 5 1 1 0
358 6 2 1 0
359 6 5 1 0
360 7 6 2 0
361 8 5 1 0
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367 14 9 1 0
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369 15 4 1 0
370 16 15 2 0
371 17 16 1 0
372 18 17 2 0
373 19 18 1 0
374 20 19 2 0
375 20 15 1 0
376 M END
377 $$$$
378
379 RDKit 3D
380
381 8 8 0 0 0 0 0 0 0 0999 V2000
382 43.2120 1.2010 21.1900 N 0 0 0 0 0 0 0 0 0 0 0 0
383 42.0970 1.7030 22.0340 C 0 0 2 0 0 0 0 0 0 0 0 0
384 41.2120 2.6840 21.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
385 41.4260 2.9540 20.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
386 42.6930 2.1910 23.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
387 44.2130 1.9390 23.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
388 44.4930 1.6950 21.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
389 40.1570 3.2440 21.9570 N 0 0 0 0 0 0 0 0 0 0 0 0
390 2 1 1 0
391 2 3 1 6
392 4 3 2 0
393 5 2 1 0
394 6 5 1 0
395 7 1 1 0
396 7 6 1 0
397 8 3 1 0
398 M END
399 $$$$