@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444628 42 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 19.0907 -5.7014 -0.3613 Cl 1 noname -0.0004 2 C1 17.9036 -4.5314 -0.0992 C.2 1 noname 0.0861 3 N1 18.1946 -3.2213 -0.2592 N.2 1 noname -0.2165 4 N2 16.6546 -4.8873 0.2787 N.2 1 noname -0.2268 5 C2 17.2895 -2.2293 -0.0601 C.2 1 noname 0.0435 6 C3 15.6906 -3.9603 0.4898 C.2 1 noname 0.0475 7 N3 17.6065 -0.9112 -0.2201 N.3 1 noname 0.0091 8 C4 15.9765 -2.5832 0.3258 C.2 1 noname -0.0191 9 C5 14.4015 -4.3732 0.8678 C.2 1 noname 0.0407 10 C6 18.7884 -0.3151 -0.5510 C.2 1 noname 0.0041 11 C7 14.9484 -1.6442 0.5439 C.2 1 noname 0.0263 12 C8 13.3734 -3.4272 1.0779 C.2 1 noname 0.0622 13 C9 20.0174 -0.9641 -0.8189 C.2 1 noname -0.0335 14 C10 18.7454 1.0928 -0.6129 C.2 1 noname -0.0335 15 C11 13.6503 -2.0521 0.8959 C.2 1 noname 0.0477 16 O1 12.1153 -3.7941 1.4619 O.3 1 noname -0.2628 17 C12 21.1674 -0.2160 -1.1259 C.2 1 noname 0.0123 18 C13 19.8954 1.8389 -0.9189 C.2 1 noname 0.0123 19 O2 12.7373 -1.0421 1.0250 O.3 1 noname -0.2652 20 C14 11.7043 -5.1571 1.5880 C.3 1 noname 0.0424 21 C15 21.1133 1.1879 -1.1698 C.2 1 noname -0.0114 22 C16 11.3262 -1.2220 0.8760 C.3 1 noname 0.0424 23 S1 22.5463 2.1130 -1.4978 S 1 noname -0.0379 24 O3 23.5702 1.2200 -2.3237 O.2 1 noname -0.1973 25 O4 22.1402 3.5961 -1.9047 O.2 1 noname -0.1973 26 C17 23.3022 2.2900 0.1272 C.3 1 noname 0.0505 27 H1 16.8784 -0.2921 -0.0610 H 1 noname 0.1357 28 H2 14.2134 -5.3702 0.9858 H 1 noname 0.0674 29 H3 15.1304 -0.6481 0.4239 H 1 noname 0.0659 30 H4 20.1004 -1.9770 -0.7899 H 1 noname 0.0639 31 H5 17.8703 1.5869 -0.4289 H 1 noname 0.0639 32 H6 22.0503 -0.6950 -1.3068 H 1 noname 0.0639 33 H7 19.8483 2.8590 -0.9488 H 1 noname 0.0639 34 H8 10.6692 -5.1801 1.9291 H 1 noname 0.0535 35 H9 11.7692 -5.6580 0.6200 H 1 noname 0.0535 36 H10 12.3242 -5.6801 2.3181 H 1 noname 0.0535 37 H11 10.8582 -0.2410 0.8011 H 1 noname 0.0535 38 H12 11.1072 -1.7850 -0.0328 H 1 noname 0.0535 39 H13 10.9162 -1.7410 1.7421 H 1 noname 0.0535 40 H14 24.2162 2.8771 0.0422 H 1 noname 0.0430 41 H15 22.6072 2.7971 0.7963 H 1 noname 0.0430 42 H16 23.5401 1.3051 0.5283 H 1 noname 0.0430 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 6 8 1 10 7 10 1 11 7 27 1 12 8 11 2 13 9 12 1 14 9 28 1 15 10 13 2 16 10 14 1 17 11 15 1 18 11 29 1 19 12 16 1 20 12 15 2 21 13 17 1 22 13 30 1 23 14 18 2 24 14 31 1 25 15 19 1 26 16 20 1 27 17 21 2 28 17 32 1 29 18 21 1 30 18 33 1 31 19 22 1 32 20 34 1 33 20 35 1 34 20 36 1 35 21 23 1 36 22 37 1 37 22 38 1 38 22 39 1 39 23 24 2 40 23 25 2 41 23 26 1 42 26 40 1 43 26 41 1 44 26 42 1 @SUBSTRUCTURE 1 noname 1