Mercurial > repos > bgruening > rxdock_rbcavity

comparison test-data/broken_ligand.sdf @ 0:e99f861ba68a draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit bb19570293b920983b6856b30b42203a09543bc5"
author bgruening
date Sat, 04 Apr 2020 15:04:13 -0400
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-1:000000000000 0:e99f861ba68a
1 Cc1ccsc1C1(O)CCOC1
2 OpenBabel03262013053D
3
4 18 19 0 0 1 0 0 0 0 0999 V2000
5 2.6244 -0.3204 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
6 1.1487 -0.0653 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
7 0.5577 1.2199 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
8 -0.7851 1.2166 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
9 -1.4005 -0.3714 0.0020 S 0 0 0 0 0 0 0 0 0 0 0 0
10 0.1829 -0.9540 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
11 0.7593 -3.2703 1.1063 C 0 0 3 0 0 0 0 0 0 0 0 0
12 0.3797 -2.5572 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
13 0.7298 -2.3113 -0.2964 C 0 0 0 0 0 2 0 0 0 0 0 0
14 0.3797 -2.5572 0.0072 C 0 0 0 0 0 2 0 0 0 0 0 0
15 0.3797 -2.5572 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
16 0.3797 -2.5572 0.0072 C 0 0 0 0 0 2 0 0 0 0 0 0
17 3.1460 0.6144 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
18 2.8955 -0.8785 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
19 2.8896 -0.8781 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
20 1.1148 2.0915 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
21 -1.3714 2.0694 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
22 -0.6424 -1.9351 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
23 1 2 1 0 0 0 0
24 1 13 1 0 0 0 0
25 1 14 1 0 0 0 0
26 1 15 1 0 0 0 0
27 2 3 1 0 0 0 0
28 2 6 2 0 0 0 0
29 3 4 2 0 0 0 0
30 3 16 1 0 0 0 0
31 4 5 1 0 0 0 0
32 4 17 1 0 0 0 0
33 5 6 1 0 0 0 0
34 6 7 1 0 0 0 0
35 7 8 1 0 0 0 0
36 7 9 1 0 0 0 0
37 7 12 1 0 0 0 0
38 8 18 1 0 0 0 0
39 9 10 1 0 0 0 0
40 10 11 1 0 0 0 0
41 11 12 1 0 0 0 0
42 M END
43 $$$$
44 1S3V
45 OpenBabel07031809403D
46
47 54 56 0 0 1 0 0 0 0 0999 V2000
48 -0.0237 32.0851 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
49 -1.0257 32.5701 2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
50 -1.5816 31.2781 2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
51 -2.2645 30.7721 3.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
52 -3.1514 29.5300 3.5680 C 0 0 1 0 0 0 0 0 0 0 0 0
53 -2.3824 28.4990 2.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
54 -1.7845 29.0260 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
55 -1.3126 30.4241 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
56 -3.6244 28.9840 4.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
57 -4.2442 26.5599 4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
58 -5.1391 25.6479 4.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
59 -4.8561 24.2849 4.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
60 -7.0120 23.8848 3.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
61 -3.6611 23.8468 4.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
62 -2.5581 22.0928 3.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
63 -2.7132 24.7349 5.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
64 -0.4583 25.1339 6.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
65 -3.0123 26.0899 5.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
66 -0.4676 30.8241 0.4170 N 0 0 0 0 0 0 0 0 0 0 0 0
67 0.8412 32.3751 -0.5420 N 0 0 0 0 0 0 0 0 0 0 0 0
68 -0.2388 32.9722 1.4960 N 0 0 0 0 0 0 0 0 0 0 0 0
69 -1.2847 33.4632 3.4970 N 0 0 0 0 0 0 0 0 0 0 0 0
70 -4.6273 27.9210 4.8320 N 0 0 0 0 0 0 0 0 0 0 0 0
71 -5.8230 23.4168 3.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
72 -3.1441 22.5778 4.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
73 -1.5192 24.2169 5.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
74 -6.0522 28.2910 4.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
75 -2.8817 31.5647 4.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
76 -1.4982 30.5088 4.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
77 -4.0329 29.7742 2.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
78 -3.0645 27.6908 2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
79 -1.5623 28.1183 3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
80 -2.5506 28.9693 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
81 -0.9492 28.3958 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
82 -4.0540 29.8010 5.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
83 -2.7656 28.5900 5.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
84 -6.0962 26.0040 3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
85 -6.7524 24.4932 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
86 -7.6062 23.0393 2.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
87 -7.5820 24.4781 3.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
88 -1.7376 22.7384 3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
89 -2.1884 21.0868 3.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
90 -3.3042 22.0856 2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
91 -0.8011 25.7764 6.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
92 0.4051 24.5711 6.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
93 -0.1871 25.7386 5.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
94 -2.2964 26.7805 5.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
95 1.2433 33.2980 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
96 1.0822 31.6679 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
97 -0.8759 34.3850 3.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
98 -1.8862 33.2055 4.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
99 -6.2045 28.9156 3.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
100 -6.6528 27.3942 4.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
101 -6.3454 28.8348 5.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
102 1 19 1 0 0 0 0
103 1 20 1 0 0 0 0
104 2 22 1 0 0 0 0
105 3 2 2 0 0 0 0
106 3 8 1 0 0 0 0
107 4 3 1 0 0 0 0
108 4 28 1 0 0 0 0
109 4 29 1 0 0 0 0
110 5 4 1 0 0 0 0
111 5 6 1 0 0 0 0
112 5 9 1 0 0 0 0
113 5 30 1 6 0 0 0
114 6 7 1 0 0 0 0
115 6 31 1 0 0 0 0
116 6 32 1 0 0 0 0
117 7 8 1 0 0 0 0
118 7 33 1 0 0 0 0
119 7 34 1 0 0 0 0
120 8 19 2 0 0 0 0
121 9 35 1 0 0 0 0
122 9 36 1 0 0 0 0
123 11 10 2 0 0 0 0
124 11 37 1 0 0 0 0
125 12 11 1 0 0 0 0
126 13 38 1 0 0 0 0
127 13 39 1 0 0 0 0
128 13 40 1 0 0 0 0
129 14 12 2 0 0 0 0
130 15 25 1 0 0 0 0
131 15 41 1 0 0 0 0
132 15 42 1 0 0 0 0
133 15 43 1 0 0 0 0
134 16 14 1 0 0 0 0
135 16 26 1 0 0 0 0
136 17 26 1 0 0 0 0
137 17 44 1 0 0 0 0
138 17 45 1 0 0 0 0
139 17 46 1 0 0 0 0
140 18 10 1 0 0 0 0
141 18 16 2 0 0 0 0
142 18 47 1 0 0 0 0
143 20 48 1 0 0 0 0
144 20 49 1 0 0 0 0
145 21 1 2 0 0 0 0
146 21 2 1 0 0 0 0
147 22 50 1 0 0 0 0
148 22 51 1 0 0 0 0
149 23 9 1 0 0 0 0
150 23 10 1 0 0 0 0
151 23 27 1 0 0 0 0
152 24 12 1 0 0 0 0
153 24 13 1 0 0 0 0
154 25 14 1 0 0 0 0
155 27 52 1 0 0 0 0
156 27 53 1 0 0 0 0
157 27 54 1 0 0 0 0
158 M END
159 $$$$