Mercurial > repos > bgruening > sucos_max_score

comparison test-data/split_4.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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comparison
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-1:000000000000 0:bb5365381c8f
1
2 RDKit 3D
3
4 22 25 0 0 0 0 0 0 0 0999 V2000
5 23.9890 11.5960 18.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
6 25.3210 11.4640 18.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
7 25.6630 11.0960 20.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
8 24.6490 10.8840 21.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
9 23.3190 11.0270 20.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
10 22.9880 11.3810 19.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
11 22.2440 10.8070 21.7330 C 0 0 2 0 0 0 0 0 0 0 0 0
12 20.8520 10.8680 21.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
13 19.8540 10.6460 22.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
14 20.0450 11.6270 23.3000 O 0 0 0 0 0 0 0 0 0 0 0 0
15 20.9870 12.6610 22.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
16 22.3270 11.9770 22.7910 C 0 0 1 0 0 0 0 0 0 0 0 0
17 22.7770 11.3400 23.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
18 22.7260 10.0020 23.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
19 22.4730 9.6360 22.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
20 22.9310 9.1250 24.7980 N 0 0 0 0 0 0 0 0 0 0 0 0
21 27.0780 10.9870 20.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
22 27.5170 9.9760 21.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
23 28.7840 9.9640 21.7630 N 0 0 0 0 0 0 0 0 0 0 0 0
24 29.6370 10.8810 21.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
25 29.2680 11.8600 20.5370 N 0 0 0 0 0 0 0 0 0 0 0 0
26 28.0170 11.9450 20.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
27 2 1 2 0
28 3 2 1 0
29 4 3 2 0
30 5 4 1 0
31 6 5 2 0
32 6 1 1 0
33 7 5 1 6
34 8 7 1 0
35 9 8 1 0
36 10 9 1 0
37 11 10 1 0
38 12 11 1 1
39 12 7 1 0
40 13 12 1 0
41 14 13 1 0
42 15 7 1 0
43 15 14 2 0
44 16 14 1 0
45 17 3 1 0
46 18 17 2 0
47 19 18 1 0
48 20 19 2 0
49 21 20 1 0
50 22 17 1 0
51 22 21 2 0
52 M END
53 $$$$
54
55 RDKit 3D
56
57 19 21 0 0 0 0 0 0 0 0999 V2000
58 18.6790 10.8940 21.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
59 21.8760 9.6220 22.6190 N 0 0 0 0 0 0 0 0 0 0 0 0
60 19.3450 9.6270 21.1760 O 0 0 0 0 0 0 0 0 0 0 0 0
61 22.4790 11.8080 24.2920 S 0 0 0 0 0 0 0 0 0 0 0 0
62 19.5140 11.7630 22.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
63 22.7100 9.2150 24.7670 N 0 0 0 0 0 0 0 0 0 0 0 0
64 20.5550 9.7530 20.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
65 22.8590 10.7120 20.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
66 24.1020 10.1890 21.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
67 25.2620 10.3730 20.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
68 22.8630 11.5080 19.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
69 21.5800 10.5280 21.4490 C 0 0 2 0 0 0 0 0 0 0 0 0
70 20.9500 11.9060 21.9290 C 0 0 2 0 0 0 0 0 0 0 0 0
71 21.9600 12.7150 22.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
72 22.3230 10.0930 23.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
73 24.0040 11.6730 18.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
74 25.2010 11.1170 19.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
75 21.7570 12.0240 18.8700 F 0 0 0 0 0 0 0 0 0 0 0 0
76 26.3200 11.2980 18.4090 F 0 0 0 0 0 0 0 0 0 0 0 0
77 3 1 1 0
78 5 1 1 0
79 7 3 1 0
80 9 8 2 0
81 10 9 1 0
82 11 8 1 0
83 12 7 1 0
84 12 8 1 6
85 12 2 1 0
86 13 12 1 0
87 13 5 1 1
88 14 13 1 0
89 14 4 1 0
90 15 6 1 0
91 15 2 2 0
92 15 4 1 0
93 16 11 2 0
94 17 10 2 0
95 17 16 1 0
96 18 11 1 0
97 19 17 1 0
98 M END
99 $$$$
100
101 RDKit 3D
102
103 16 17 0 0 0 0 0 0 0 0999 V2000
104 20.6950 9.9560 20.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
105 22.2050 9.8930 22.6900 N 0 0 0 0 0 0 0 0 0 0 0 0
106 23.0060 12.0970 24.2220 S 0 0 0 0 0 0 0 0 0 0 0 0
107 21.8910 10.6980 21.5060 C 0 0 2 0 0 0 0 0 0 0 0 0
108 22.8690 9.5480 24.8150 N 0 0 0 0 0 0 0 0 0 0 0 0
109 21.4800 12.1250 21.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
110 22.5630 12.8770 22.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
111 22.6270 10.3910 23.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
112 23.1060 10.7640 20.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
113 24.3720 10.2320 20.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
114 25.4690 10.3640 20.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
115 25.3420 11.0350 18.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
116 24.1030 11.5640 18.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
117 23.0130 11.4340 19.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
118 21.8840 12.0230 18.8800 F 0 0 0 0 0 0 0 0 0 0 0 0
119 26.4280 11.2380 18.0020 F 0 0 0 0 0 0 0 0 0 0 0 0
120 4 1 1 6
121 4 2 1 0
122 6 4 1 0
123 7 6 1 0
124 7 3 1 0
125 8 5 1 0
126 8 2 2 0
127 8 3 1 0
128 9 4 1 0
129 10 9 2 0
130 11 10 1 0
131 12 11 2 0
132 13 12 1 0
133 14 9 1 0
134 14 13 2 0
135 15 14 1 0
136 16 12 1 0
137 M END
138 $$$$
139
140 RDKit 3D
141
142 11 12 0 0 0 0 0 0 0 0999 V2000
143 23.8920 10.9750 19.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
144 23.1430 9.6540 19.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
145 23.7820 11.7530 20.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
146 21.6770 9.8870 20.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
147 22.1750 12.7870 22.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
148 22.3660 10.1400 23.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
149 22.3180 11.9530 21.3510 C 0 0 2 0 0 0 0 0 0 0 0 0
150 21.5250 10.6490 21.4640 C 0 0 2 0 0 0 0 0 0 0 0 0
151 22.7380 9.3100 24.6900 N 0 0 0 0 0 0 0 0 0 0 0 0
152 21.9210 9.6990 22.5310 N 0 0 0 0 0 0 0 0 0 0 0 0
153 22.5620 11.8400 24.1130 S 0 0 0 0 0 0 0 0 0 0 0 0
154 2 1 1 0
155 3 1 1 0
156 4 2 1 0
157 7 3 1 1
158 7 5 1 0
159 8 4 1 6
160 8 7 1 0
161 9 6 1 0
162 10 8 1 0
163 10 6 2 0
164 11 6 1 0
165 11 5 1 0
166 M END
167 $$$$
168
169 RDKit 3D
170
171 18 20 0 0 0 0 0 0 0 0999 V2000
172 28.6970 10.5240 20.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
173 27.9220 11.6800 20.9560 N 0 0 0 0 0 0 0 0 0 0 0 0
174 28.7880 12.6650 21.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
175 27.0810 12.2010 19.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
176 27.4190 13.2930 19.2740 N 0 0 0 0 0 0 0 0 0 0 0 0
177 26.6450 13.8320 18.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
178 25.4810 13.2870 17.9980 N 0 0 0 0 0 0 0 0 0 0 0 0
179 25.0290 12.1840 18.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
180 23.7860 11.6150 18.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
181 23.3430 10.5040 18.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
182 24.1080 9.9180 19.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
183 25.3250 10.4360 20.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
184 25.8200 11.5870 19.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
185 27.1160 14.9710 17.6690 N 0 0 0 0 0 0 0 0 0 0 0 0
186 27.3480 16.1150 18.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
187 27.6660 17.2890 17.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
188 26.8670 16.9430 16.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
189 26.3130 15.5200 16.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
190 2 1 1 0
191 3 2 1 0
192 4 2 1 0
193 5 4 2 0
194 6 5 1 0
195 7 6 2 0
196 8 7 1 0
197 9 8 2 0
198 10 9 1 0
199 11 10 2 0
200 12 11 1 0
201 13 12 2 0
202 13 8 1 0
203 13 4 1 0
204 14 6 1 0
205 15 14 1 0
206 16 15 1 0
207 17 16 1 0
208 18 14 1 0
209 18 17 1 0
210 M END
211 $$$$