diff --git a/script/S112D/mole.mol2 b/script/S112D/mole.mol2
new file mode 100755
index 0000000..ca0b71d
--- /dev/null
+++ b/script/S112D/mole.mol2
@@ -0,0 +1,80 @@
+# created with PyMOL 3.0.0
+@<TRIPOS>MOLECULE
+UNK1
+35 35 1                 
+SMALL
+USER_CHARGES
+@<TRIPOS>ATOM
+1	   N	-5.390	2.121	-9.532	N.2	1	UNK1	0.000	
+2	   N	-10.664	3.190	-9.419	N.pl3	1	UNK1	0.000	
+3	   N	-13.495	1.939	-10.893	N.3	1	UNK1	0.000	
+4	   C	-7.068	3.662	-9.763	C.2	1	UNK1	0.000	
+5	   C	-6.613	2.369	-9.506	C.2	1	UNK1	0.000	
+6	   C	-7.525	1.353	-9.220	C.2	1	UNK1	0.000	
+7	   C	-8.891	1.630	-9.190	C.2	1	UNK1	0.000	
+8	   C	-9.347	2.923	-9.447	C.2	1	UNK1	0.000	
+9	   C	-8.435	3.939	-9.734	C.2	1	UNK1	0.000	
+10	   C	-11.408	3.089	-10.564	C.2	1	UNK1	0.000	
+11	   C	-12.066	1.780	-10.923	C.3	1	UNK1	0.000	
+12	   C	-11.633	1.360	-12.322	C.3	1	UNK1	0.000	
+13	   C	-10.441	0.417	-12.222	C.3	1	UNK1	0.000	
+14	   C	-9.212	1.086	-12.822	C.3	1	UNK1	0.000	
+15	   C	-10.744	-0.866	-12.985	C.3	1	UNK1	0.000	
+16	   O	-4.535	3.072	-9.817	O.2	1	UNK1	0.000	
+17	   O	-4.961	0.910	-9.274	O.2	1	UNK1	0.000	
+18	   O	-11.537	4.049	-11.287	O.2	1	UNK1	0.000	
+19	 H01	-6.356	4.456	-9.987	 H	1	UNK1	0.000	
+20	 H02	-7.170	0.342	-9.020	 H	1	UNK1	0.000	
+21	 H03	-9.603	0.836	-8.966	 H	1	UNK1	0.000	
+22	 H04	-8.791	4.949	-9.936	 H	1	UNK1	0.000	
+23	 H05	-11.769	1.015	-10.205	 H	1	UNK1	0.000	
+24	 H06	-11.351	2.243	-12.896	 H	1	UNK1	0.000	
+25	 H07	-12.458	0.852	-12.822	 H	1	UNK1	0.000	
+26	 H08	-10.251	0.181	-11.175	 H	1	UNK1	0.000	
+27	 H09	-8.372	0.391	-12.797	 H	1	UNK1	0.000	
+28	 H10	-9.419	1.369	-13.854	 H	1	UNK1	0.000	
+29	 H11	-8.963	1.976	-12.244	 H	1	UNK1	0.000	
+30	 H12	-11.619	-0.714	-13.617	 H	1	UNK1	0.000	
+31	 H13	-9.889	-1.130	-13.607	 H	1	UNK1	0.000	
+32	 H14	-10.942	-1.672	-12.278	 H	1	UNK1	0.000	
+33	   H	-11.107	3.466	-8.551	 H	1	UNK1	0.000	
+34	   H	-13.775	2.330	-9.994	 H	1	UNK1	0.000	
+35	   H	-13.774	2.642	-11.577	 H	1	UNK1	0.000	
+@<TRIPOS>BOND
+1 1 5 1
+2 1 16 ar
+3 1 17 ar
+4 2 8 1
+5 2 10 1
+6 2 33 1
+7 3 11 1
+8 3 34 1
+9 3 35 1
+10 4 5 ar
+11 4 9 ar
+12 4 19 1
+13 5 6 ar
+14 6 7 ar
+15 6 20 1
+16 7 8 ar
+17 7 21 1
+18 8 9 ar
+19 9 22 1
+20 10 11 1
+21 10 18 2
+22 11 12 1
+23 11 23 1
+24 12 13 1
+25 12 24 1
+26 12 25 1
+27 13 14 1
+28 13 15 1
+29 13 26 1
+30 14 27 1
+31 14 28 1
+32 14 29 1
+33 15 30 1
+34 15 31 1
+35 15 32 1
+@<TRIPOS>SUBSTRUCTURE
+1	UNK1	1	GROUP	1 L_Le	UNK