@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446118 46 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.6308 -15.9380 -2.4478 Cl 1 noname -0.0729 2 C1 9.1668 -14.6020 -3.3498 C.2 1 noname 0.0198 3 C2 10.0857 -14.7059 -4.4236 C.2 1 noname 0.0182 4 C3 8.6557 -13.3370 -2.9937 C.2 1 noname -0.0127 5 Cl2 10.7626 -16.1768 -4.9366 Cl 1 noname -0.0732 6 C4 10.4706 -13.5429 -5.1186 C.2 1 noname -0.0176 7 C5 9.0476 -12.1740 -3.6856 C.2 1 noname -0.0395 8 C6 9.9556 -12.2889 -4.7545 C.2 1 noname -0.0432 9 C7 8.5006 -10.8540 -3.3036 C.3 1 noname 0.0468 10 C8 8.9415 -10.4379 -1.9646 C.2 1 noname 0.1310 11 O1 8.0745 -10.2639 -1.0775 O.2 1 noname -0.2746 12 N1 10.2644 -10.2209 -1.7455 N.3 1 noname -0.1389 13 C9 10.8353 -9.8118 -0.5835 C.2 1 noname -0.0215 14 C10 10.4233 -10.2688 0.6864 C.2 1 noname -0.0336 15 C11 11.9192 -8.9178 -0.6664 C.2 1 noname -0.0336 16 C12 11.0653 -9.8137 1.8504 C.2 1 noname -0.0443 17 C13 12.5602 -8.4608 0.4975 C.2 1 noname -0.0443 18 C14 12.1332 -8.8987 1.7655 C.2 1 noname -0.0471 19 C15 12.7941 -8.3997 2.9845 C.3 1 noname 0.0968 20 S1 12.4761 -6.6397 3.2316 S 1 noname -0.0295 21 O2 13.1510 -5.8336 2.0397 O.2 1 noname -0.1875 22 O3 12.8330 -6.3696 4.7576 O.2 1 noname -0.1875 23 N2 10.8301 -6.3466 3.0526 N.3 1 noname 0.1220 24 C16 9.9181 -6.9876 3.7976 C.2 1 noname 0.0955 25 N3 10.1720 -7.8995 4.7497 N.2 1 noname -0.1688 26 C17 8.5461 -6.8345 3.7037 C.2 1 noname 0.0668 27 O4 9.0450 -8.3284 5.2557 O.3 1 noname -0.3535 28 C18 8.0150 -7.7025 4.6427 C.2 1 noname 0.0896 29 C19 6.5970 -7.9244 4.9328 C.3 1 noname 0.0587 30 H1 7.9907 -13.2529 -2.2217 H 1 noname 0.0641 31 H2 11.1306 -13.5968 -5.8975 H 1 noname 0.0638 32 H3 10.2466 -11.4579 -5.2704 H 1 noname 0.0626 33 H4 8.8145 -10.0869 -4.0135 H 1 noname 0.0411 34 H5 7.4106 -10.9059 -3.3265 H 1 noname 0.0411 35 H6 10.8523 -10.3289 -2.5084 H 1 noname 0.1371 36 H7 9.6543 -10.9347 0.7694 H 1 noname 0.0639 37 H8 12.2421 -8.5888 -1.5774 H 1 noname 0.0639 38 H9 10.7473 -10.1457 2.7615 H 1 noname 0.0626 39 H10 13.3401 -7.8068 0.4166 H 1 noname 0.0626 40 H11 13.8710 -8.5586 2.9116 H 1 noname 0.0528 41 H12 12.4311 -8.9346 3.8625 H 1 noname 0.0528 42 H13 10.5390 -5.7086 2.3837 H 1 noname 0.1519 43 H14 8.0341 -6.2195 3.0708 H 1 noname 0.0682 44 H15 6.4030 -7.6853 5.9788 H 1 noname 0.0301 45 H16 6.3530 -8.9713 4.7528 H 1 noname 0.0301 46 H17 5.9710 -7.2944 4.2988 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 30 1 8 6 8 2 9 6 31 1 10 7 9 1 11 7 8 1 12 8 32 1 13 9 10 1 14 9 33 1 15 9 34 1 16 10 11 2 17 10 12 1 18 12 13 1 19 12 35 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 36 1 24 15 17 2 25 15 37 1 26 16 18 2 27 16 38 1 28 17 18 1 29 17 39 1 30 18 19 1 31 19 20 1 32 19 40 1 33 19 41 1 34 20 21 2 35 20 22 2 36 20 23 1 37 23 24 1 38 23 42 1 39 24 25 2 40 24 26 1 41 25 27 1 42 26 28 2 43 26 43 1 44 27 28 1 45 28 29 1 46 29 44 1 47 29 45 1 48 29 46 1 @SUBSTRUCTURE 1 noname 1