Mercurial > repos > marpiech > norwich_tools_dock
diff test-data/lisica/reference.mol2 @ 2:958fa7ba4715 draft
planemo upload commit 489ad526806f22eefcb73e8d8efe44d648e8185e-dirty
| author | marpiech |
|---|---|
| date | Wed, 14 Sep 2016 09:47:48 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/lisica/reference.mol2 Wed Sep 14 09:47:48 2016 -0400 @@ -0,0 +1,96 @@ +@<TRIPOS>MOLECULE +ZINC89846137 + 43 45 0 0 0 +SMALL +NO_CHARGES + +@<TRIPOS>ATOM + 1 C1 -4.8686 -0.2979 4.3193 C.ar 1 <0> 0.0000 + 2 C2 -5.2281 0.2613 3.0931 C.ar 1 <0> 0.0000 + 3 C3 -3.6819 -1.0219 4.4345 C.ar 1 <0> 0.0000 + 4 C4 -5.2017 -4.5260 -1.7818 C.ar 1 <0> 0.0000 + 5 C5 -3.1564 -3.7787 -2.8283 C.ar 1 <0> 0.0000 + 6 C6 -5.6738 -4.9658 -3.0184 C.ar 1 <0> 0.0000 + 7 C7 -3.6284 -4.2186 -4.0650 C.ar 1 <0> 0.0000 + 8 C8 -4.4009 0.0965 1.9821 C.ar 1 <0> 0.0000 + 9 C9 -2.8548 -1.1868 3.3235 C.ar 1 <0> 0.0000 + 10 C10 -6.5167 -6.0765 -6.9908 C.2 1 <0> 0.0000 + 11 C11 -6.5512 -5.8457 -5.6385 C.2 1 <0> 0.0000 + 12 C12 -3.9430 -3.9324 -1.6867 C.ar 1 <0> 0.0000 + 13 C13 -4.8872 -4.8122 -4.1600 C.ar 1 <0> 0.0000 + 14 C14 -3.2142 -0.6275 2.0973 C.ar 1 <0> 0.0000 + 15 C15 -3.4397 -3.4641 -0.3697 C.2 1 <0> 0.0000 + 16 C16 -0.2485 -1.0636 -0.1144 C.3 1 <0> 0.0000 + 17 C17 -1.4205 -3.0307 1.0054 C.3 1 <0> 0.0000 + 18 C18 -1.1456 -1.5255 1.0297 C.3 1 <0> 0.0000 + 19 N1 -5.3325 -5.6249 -7.5039 N.2 1 <0> 0.0000 + 20 N2 -4.6217 -5.1162 -6.5033 N.2 1 <0> 0.0000 + 21 N3 -5.3541 -5.2497 -5.3858 N.pl3 1 <0> 0.0000 + 22 N4 -2.3938 -0.7910 0.9960 N.pl3 1 <0> 0.0000 + 23 N5 -2.0618 -3.4382 -0.2239 N.am 1 <0> 0.0000 + 24 O1 -4.2448 -3.1526 0.5040 O.2 1 <0> 0.0000 + 25 H1 -5.5129 -0.1697 5.1843 H 1 <0> 0.0000 + 26 H2 -6.1519 0.8248 3.0035 H 1 <0> 0.0000 + 27 H3 -3.4022 -1.4574 5.3895 H 1 <0> 0.0000 + 28 H4 -5.8229 -4.6510 -0.8986 H 1 <0> 0.0000 + 29 H5 -2.1744 -3.3170 -2.7657 H 1 <0> 0.0000 + 30 H6 -6.6570 -5.4265 -3.0786 H 1 <0> 0.0000 + 31 H7 -3.0047 -4.0930 -4.9467 H 1 <0> 0.0000 + 32 H8 -4.6901 0.5362 1.0310 H 1 <0> 0.0000 + 33 H9 -1.9323 -1.7528 3.4254 H 1 <0> 0.0000 + 34 H10 -7.2704 -6.5362 -7.6119 H 1 <0> 0.0000 + 35 H11 -7.2912 -6.0471 -4.8763 H 1 <0> 0.0000 + 36 H12 -0.6942 -1.2711 -1.0934 H 1 <0> 0.0000 + 37 H13 -0.0807 0.0178 -0.0585 H 1 <0> 0.0000 + 38 H14 0.7269 -1.5590 -0.0693 H 1 <0> 0.0000 + 39 H15 -2.0672 -3.3081 1.8454 H 1 <0> 0.0000 + 40 H16 -0.4828 -3.5856 1.1188 H 1 <0> 0.0000 + 41 H17 -0.6408 -1.2882 1.9736 H 1 <0> 0.0000 + 42 H18 -2.6746 -0.3766 0.1169 H 1 <0> 0.0000 + 43 H19 -1.4600 -3.7706 -0.9704 H 1 <0> 0.0000 +@<TRIPOS>BOND + 1 1 2 ar + 2 1 3 ar + 3 2 8 ar + 4 3 9 ar + 5 4 6 ar + 6 4 12 ar + 7 5 7 ar + 8 5 12 ar + 9 6 13 ar + 10 7 13 ar + 11 8 14 ar + 12 9 14 ar + 13 10 11 2 + 14 10 19 1 + 15 11 21 1 + 16 12 15 1 + 17 13 21 1 + 18 14 22 1 + 19 15 23 am + 20 15 24 2 + 21 16 18 1 + 22 17 18 1 + 23 17 23 1 + 24 18 22 1 + 25 19 20 2 + 26 20 21 1 + 27 1 25 1 + 28 2 26 1 + 29 3 27 1 + 30 4 28 1 + 31 5 29 1 + 32 6 30 1 + 33 7 31 1 + 34 8 32 1 + 35 9 33 1 + 36 10 34 1 + 37 11 35 1 + 38 16 36 1 + 39 16 37 1 + 40 16 38 1 + 41 17 39 1 + 42 17 40 1 + 43 18 41 1 + 44 22 42 1 + 45 23 43 1