diff test-data/rdock/1nem_lig.sd @ 0:4cc079c67fab draft

planemo upload
author marpiech
date Mon, 29 Aug 2016 08:34:42 -0400
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/rdock/1nem_lig.sd	Mon Aug 29 08:34:42 2016 -0400
@@ -0,0 +1,148 @@
+1NEM.B
+  MOE2001           3D
+RIBONUCLEIC ACID
+ 67 70  0  0  1  0  0  0  0  0  1 V2000
+    2.0910   -4.2300    1.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
+    2.0050   -4.8350    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.2770   -2.8980    2.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.4230   -1.8700    1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.2130   -1.7610    0.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6680   -0.4460    1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.0070   -0.3880    2.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
+    2.3970    0.2860    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.4170    0.0490   -0.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
+    3.2060    0.5320   -1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.1010   -0.4250   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.2860    0.6400    2.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.7400    0.5150    3.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.9910   -0.8550    3.9150 N   0  3  0  0  0  0  0  0  0  0  0  0
+    6.9630   -0.9450    4.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4140   -1.0180    4.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
+    5.7660   -1.5320    3.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
+    6.0660    1.5860    4.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.1210    2.8620    3.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
+    6.3270    3.5360    4.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
+    5.0180    1.6050    5.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.1070    0.4200    6.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
+    4.4410    0.4450    7.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
+    3.6230    1.7250    4.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.3990    0.6390    4.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
+    2.5140    1.6970    5.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.2250    2.1640    5.4310 N   0  3  0  0  0  0  0  0  0  0  0  0
+    1.3250    3.1120    5.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
+    0.9550    1.5680    4.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
+    0.5170    2.1300    6.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -4.4520   -2.2830    4.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.6050   -2.1450    1.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.2050   -3.6170    1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.4010   -3.8770    0.5270 N   0  3  0  0  0  0  0  0  0  0  0  0
+   -0.1260   -4.8480    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.9520   -3.6660   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
+    0.4230   -3.2940    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.4470   -4.4980    1.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.0620   -5.8640    1.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.8520   -6.4220    1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.3160   -4.1810    2.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -4.5110   -4.9500    2.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -5.0560   -4.7450    3.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -5.0360   -0.9310    4.0220 N   0  3  0  0  0  0  0  0  0  0  0  0
+   -4.2960   -0.2590    3.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -5.6560   -0.9220    3.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -5.5530   -0.6910    4.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.6610   -2.6930    2.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.4540   -1.9040    2.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.7830    1.9810   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.0090    3.4320   -1.5060 N   0  3  0  0  0  0  0  0  0  0  0  0
+   -3.8660    3.5740   -2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.0770    3.8840   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.2380    3.8270   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.9420    1.3720   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.7220   -0.1200   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -4.8590   -0.6390    0.4210 N   0  3  0  0  0  0  0  0  0  0  0  0
+   -4.9200   -0.1680    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -5.7070   -0.4800   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -4.7380   -1.6290    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.4190   -0.3500    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.2040   -1.7650    0.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.2310    0.2610   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0370    0.1190    0.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.4520    1.7450   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.3900    2.2380   -1.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
+    0.4530    2.0890   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1  3  1  0  0  0  0
+  3  4  1  0  0  0  0
+  4  6  1  0  0  0  0
+  4  5  1  0  0  0  0
+  5 11  1  0  0  0  0
+  6  8  1  0  0  0  0
+  6  7  1  0  0  0  0
+  7 12  1  0  0  0  0
+  8 11  1  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  1  0  0  0  0
+ 11 64  1  0  0  0  0
+ 12 13  1  0  0  0  0
+ 12 25  1  0  0  0  0
+ 13 18  1  0  0  0  0
+ 13 14  1  0  0  0  0
+ 14 17  1  0  0  0  0
+ 14 16  1  0  0  0  0
+ 14 15  1  0  0  0  0
+ 18 21  1  0  0  0  0
+ 18 19  1  0  0  0  0
+ 19 20  1  0  0  0  0
+ 21 24  1  0  0  0  0
+ 21 22  1  0  0  0  0
+ 22 23  1  0  0  0  0
+ 24 26  1  0  0  0  0
+ 24 25  1  0  0  0  0
+ 26 27  1  0  0  0  0
+ 27 30  1  0  0  0  0
+ 27 29  1  0  0  0  0
+ 27 28  1  0  0  0  0
+ 31 48  1  0  0  0  0
+ 31 44  1  0  0  0  0
+ 32 33  1  0  0  0  0
+ 32 49  1  0  0  0  0
+ 32 62  1  0  0  0  0
+ 33 38  1  0  0  0  0
+ 33 34  1  0  0  0  0
+ 34 37  1  0  0  0  0
+ 34 36  1  0  0  0  0
+ 34 35  1  0  0  0  0
+ 38 41  1  0  0  0  0
+ 38 39  1  0  0  0  0
+ 39 40  1  0  0  0  0
+ 41 48  1  0  0  0  0
+ 41 42  1  0  0  0  0
+ 42 43  1  0  0  0  0
+ 44 47  1  0  0  0  0
+ 44 46  1  0  0  0  0
+ 44 45  1  0  0  0  0
+ 48 49  1  0  0  0  0
+ 50 55  1  0  0  0  0
+ 50 65  1  0  0  0  0
+ 50 51  1  0  0  0  0
+ 51 54  1  0  0  0  0
+ 51 53  1  0  0  0  0
+ 51 52  1  0  0  0  0
+ 55 56  1  0  0  0  0
+ 56 61  1  0  0  0  0
+ 56 57  1  0  0  0  0
+ 57 60  1  0  0  0  0
+ 57 59  1  0  0  0  0
+ 57 58  1  0  0  0  0
+ 61 63  1  0  0  0  0
+ 61 62  1  0  0  0  0
+ 63 65  1  0  0  0  0
+ 63 64  1  0  0  0  0
+ 65 66  1  0  0  0  0
+ 66 67  1  0  0  0  0
+M  CHG  1  14   1
+M  CHG  1  27   1
+M  CHG  1  34   1
+M  CHG  1  44   1
+M  CHG  1  51   1
+M  CHG  1  57   1
+M  END