@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446113 46 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.5119 -5.2081 -2.7813 Cl 1 noname -0.0741 2 C1 2.9949 -5.4371 -1.1702 C.2 1 noname 0.0213 3 C2 2.1188 -5.4220 -0.0462 C.2 1 noname 0.0232 4 C3 4.3759 -5.6540 -0.9862 C.2 1 noname -0.0178 5 C4 2.6918 -5.6220 1.2338 C.2 1 noname -0.0100 6 C5 0.6358 -5.2100 -0.0671 C.3 1 noname 0.4175 7 C6 4.9098 -5.8430 0.2948 C.2 1 noname -0.0422 8 C7 4.0728 -5.8189 1.4229 C.2 1 noname -0.0398 9 F1 0.0427 -5.0189 -1.2891 F 1 noname -0.1660 10 F2 0.0007 -6.2980 0.4849 F 1 noname -0.1660 11 F3 0.3097 -4.1029 0.6798 F 1 noname -0.1660 12 C8 4.6247 -6.0039 2.7809 C.3 1 noname 0.0467 13 C9 4.4277 -4.8138 3.6220 C.2 1 noname 0.1312 14 O1 3.6926 -4.9287 4.6281 O.2 1 noname -0.2746 15 N1 5.0426 -3.6547 3.2640 N.3 1 noname -0.1348 16 C10 4.9736 -2.4237 3.8481 C.2 1 noname 0.0086 17 C11 4.1925 -2.0856 4.9772 C.2 1 noname -0.0115 18 C12 5.7476 -1.4126 3.2432 C.2 1 noname -0.0115 19 C13 4.1835 -0.7736 5.4782 C.2 1 noname 0.0217 20 C14 5.7435 -0.0995 3.7452 C.2 1 noname 0.0217 21 C15 4.9574 0.2264 4.8643 C.2 1 noname 0.0181 22 S1 4.9314 1.8455 5.4933 S 1 noname -0.0900 23 O2 3.4013 2.2675 5.5894 O.2 1 noname -0.1941 24 O3 6.0354 2.7275 4.7634 O.2 1 noname -0.1941 25 N2 5.3524 1.7695 7.1194 N.3 1 noname 0.1173 26 C16 6.5613 1.3375 7.5075 C.2 1 noname 0.0957 27 N3 7.5453 0.9166 6.6965 N.2 1 noname -0.1682 28 C17 7.0063 1.2396 8.8146 C.2 1 noname 0.0669 29 O4 8.5802 0.5646 7.4156 O.3 1 noname -0.3529 30 C18 8.2963 0.7466 8.7256 C.2 1 noname 0.0898 31 C19 9.2112 0.4626 9.8327 C.3 1 noname 0.0587 32 H1 5.0108 -5.6730 -1.7872 H 1 noname 0.0638 33 H2 2.0847 -5.6139 2.0559 H 1 noname 0.0632 34 H3 5.9128 -5.9940 0.4039 H 1 noname 0.0626 35 H4 5.6947 -6.2168 2.7390 H 1 noname 0.0411 36 H5 4.1317 -6.8608 3.2439 H 1 noname 0.0411 37 H6 5.6026 -3.7137 2.4751 H 1 noname 0.1371 38 H7 3.6164 -2.7826 5.4442 H 1 noname 0.0639 39 H8 6.3215 -1.6295 2.4272 H 1 noname 0.0639 40 H9 3.6124 -0.5425 6.2912 H 1 noname 0.0639 41 H10 6.3114 0.6184 3.2953 H 1 noname 0.0639 42 H11 4.7063 2.0496 7.7855 H 1 noname 0.1523 43 H12 6.4933 1.4796 9.6636 H 1 noname 0.0682 44 H13 8.7372 0.6807 10.7907 H 1 noname 0.0301 45 H14 9.4942 -0.5902 9.8027 H 1 noname 0.0301 46 H15 10.1052 1.0777 9.7247 H 1 noname 0.0301 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 32 1 8 5 8 2 9 5 33 1 10 6 9 1 11 6 10 1 12 6 11 1 13 7 8 1 14 7 34 1 15 8 12 1 16 12 13 1 17 12 35 1 18 12 36 1 19 13 14 2 20 13 15 1 21 15 16 1 22 15 37 1 23 16 17 2 24 16 18 1 25 17 19 1 26 17 38 1 27 18 20 2 28 18 39 1 29 19 21 2 30 19 40 1 31 20 21 1 32 20 41 1 33 21 22 1 34 22 23 2 35 22 24 2 36 22 25 1 37 25 26 1 38 25 42 1 39 26 27 2 40 26 28 1 41 27 29 1 42 28 30 2 43 28 43 1 44 29 30 1 45 30 31 1 46 31 44 1 47 31 45 1 48 31 46 1 @SUBSTRUCTURE 1 noname 1