@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443498 46 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 20.9732 -10.0878 2.2457 Cl 1 noname -0.0804 2 C1 19.6281 -11.0107 1.7978 C.2 1 noname -0.0087 3 C2 19.7331 -12.4137 1.6718 C.2 1 noname 0.0286 4 C3 18.3891 -10.3876 1.5428 C.2 1 noname 0.0049 5 N1 18.6530 -13.1556 1.3039 N.2 1 noname -0.2425 6 C4 17.2920 -11.1896 1.1779 C.2 1 noname 0.0029 7 C5 17.4610 -12.5626 1.0589 C.2 1 noname 0.0739 8 C6 15.9660 -10.8945 0.8519 C.2 1 noname 0.0058 9 N2 16.2979 -13.1015 0.6819 N.3 1 noname -0.0212 10 C7 15.3959 -9.5995 0.7860 C.2 1 noname -0.0354 11 C8 15.3649 -12.1355 0.5600 C.2 1 noname -0.0841 12 C9 14.7049 -9.1804 -0.3718 C.2 1 noname -0.0324 13 C10 15.5209 -8.6974 1.8641 C.2 1 noname -0.0407 14 C11 14.0249 -12.4344 0.2360 C.2 1 noname 0.0185 15 C12 14.1218 -7.9004 -0.4498 C.2 1 noname -0.0419 16 C13 14.9528 -7.4143 1.7921 C.2 1 noname -0.0531 17 C14 13.5588 -13.6034 -0.3528 C.2 1 noname 0.0333 18 C15 12.8739 -11.6904 0.4591 C.2 1 noname -0.0670 19 C16 14.2548 -7.0183 0.6401 C.2 1 noname -0.0458 20 C17 13.3838 -7.4993 -1.6608 C.3 1 noname 0.0382 21 N3 12.2238 -13.5333 -0.4808 N.2 1 noname -0.2934 22 N4 11.8268 -12.3973 0.0022 N.3 1 noname -0.0253 23 N5 12.2687 -8.3423 -1.8977 N.3 1 noname 0.0029 24 C18 10.4687 -11.9943 0.0412 C.3 1 noname -0.0374 25 S1 10.9266 -8.3642 -0.8836 S 1 noname -0.0651 26 O1 9.8606 -9.2722 -1.6346 O.2 1 noname -0.1943 27 O2 11.3916 -8.5842 0.6203 O.2 1 noname -0.1943 28 C19 10.2616 -6.6932 -0.9136 C.3 1 noname 0.0602 29 H1 20.6211 -12.8836 1.8519 H 1 noname 0.0856 30 H2 18.2870 -9.3746 1.6199 H 1 noname 0.0646 31 H3 16.1449 -14.0485 0.5410 H 1 noname 0.1543 32 H4 14.6148 -9.8124 -1.1698 H 1 noname 0.0632 33 H5 16.0168 -8.9713 2.7141 H 1 noname 0.0629 34 H6 15.0438 -6.7712 2.5791 H 1 noname 0.0622 35 H7 14.1358 -14.3913 -0.6478 H 1 noname 0.0863 36 H8 12.8198 -10.7763 0.9091 H 1 noname 0.0816 37 H9 13.8377 -6.0873 0.6002 H 1 noname 0.0626 38 H10 14.0557 -7.5653 -2.5177 H 1 noname 0.0492 39 H11 13.0327 -6.4693 -1.5827 H 1 noname 0.0492 40 H12 12.2507 -8.8872 -2.6997 H 1 noname 0.1442 41 H13 10.3607 -11.0132 0.5063 H 1 noname 0.0453 42 H14 10.0767 -11.9492 -0.9746 H 1 noname 0.0453 43 H15 9.8937 -12.7222 0.6143 H 1 noname 0.0453 44 H16 9.3425 -6.6621 -0.3286 H 1 noname 0.0440 45 H17 10.9875 -6.0041 -0.4845 H 1 noname 0.0440 46 H18 10.0485 -6.4071 -1.9425 H 1 noname 0.0440 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 2 7 4 30 1 8 5 7 2 9 6 8 1 10 6 7 1 11 7 9 1 12 8 10 1 13 8 11 2 14 9 11 1 15 9 31 1 16 10 12 2 17 10 13 1 18 11 14 1 19 12 15 1 20 12 32 1 21 13 16 2 22 13 33 1 23 14 17 1 24 14 18 2 25 15 19 2 26 15 20 1 27 16 19 1 28 16 34 1 29 17 21 2 30 17 35 1 31 18 22 1 32 18 36 1 33 19 37 1 34 20 23 1 35 20 38 1 36 20 39 1 37 21 22 1 38 22 24 1 39 23 25 1 40 23 40 1 41 24 41 1 42 24 42 1 43 24 43 1 44 25 26 2 45 25 27 2 46 25 28 1 47 28 44 1 48 28 45 1 49 28 46 1 @SUBSTRUCTURE 1 noname 1