Mercurial > repos > marpiech > norwich_tools_dock
diff test-data/lisica/database.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/database.mol2 Wed Sep 14 09:47:48 2016 -0400 @@ -0,0 +1,9992 @@ +@<TRIPOS>MOLECULE +ZINC00205726 + 37 38 0 0 0 +SMALL +NO_CHARGES + +@<TRIPOS>ATOM + 1 C1 -2.0033 3.8281 1.0379 C.2 1 <0> 0.0000 + 2 C2 -1.8312 4.9188 1.9383 C.2 1 <0> 0.0000 + 3 C3 -0.8238 3.4766 0.4192 C.2 1 <0> 0.0000 + 4 C4 -0.5263 5.3594 1.9737 C.2 1 <0> 0.0000 + 5 C5 -0.2854 1.1756 -0.2368 C.2 1 <0> 0.0000 + 6 C6 -0.0518 0.1220 -1.2587 C.2 1 <0> 0.0000 + 7 C7 0.1990 -0.7678 0.8558 C.2 1 <0> 0.0000 + 8 C8 -0.5926 2.4376 -0.5422 C.2 1 <0> 0.0000 + 9 C9 -1.6968 1.3354 2.7771 C.2 1 <0> 0.0000 + 10 C10 0.8427 5.9535 3.9885 C.3 1 <0> 0.0000 + 11 C11 0.5287 -2.2990 -1.1570 C.3 1 <0> 0.0000 + 12 C12 -3.9074 0.5782 2.4090 C.3 1 <0> 0.0000 + 13 C13 0.0529 6.4577 2.7774 C.3 1 <0> 0.0000 + 14 C14 -0.2813 1.3463 2.2497 C.3 1 <0> 0.0000 + 15 N1 -0.1260 0.6029 1.0075 N.pl3 1 <0> 0.0000 + 16 N2 0.2342 -1.0190 -0.5272 N.am 1 <0> 0.0000 + 17 O1 -0.1110 0.2789 -2.4658 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