@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3443 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 4.2013 -2.1866 -0.2622 O.2 1 noname -0.2730 2 C1 3.0942 -1.6656 -0.0101 C.2 1 noname 0.0456 3 N1 2.9892 -0.3425 -0.2791 N.3 1 noname -0.1060 4 N2 2.0862 -2.4125 0.5028 N.3 1 noname -0.0539 5 C2 1.9062 0.4634 -0.1021 C.2 1 noname 0.0606 6 C3 2.1502 -3.8035 0.8038 C.3 1 noname 0.0182 7 N3 0.7391 -0.0485 0.3728 N.2 1 noname -0.1830 8 C4 1.9681 1.8424 -0.4391 C.2 1 noname 0.0263 9 C5 2.4241 -4.6444 -0.4580 C.3 1 noname -0.0469 10 C6 3.2081 -4.1014 1.8838 C.3 1 noname -0.0469 11 C7 0.7701 -4.1974 1.3578 C.3 1 noname -0.0469 12 C8 -0.3908 0.6724 0.5459 C.2 1 noname 0.0565 13 C9 3.1510 2.4674 -0.9220 C.2 1 noname -0.0191 14 C10 0.7951 2.6164 -0.2770 C.2 1 noname -0.0001 15 N4 -1.5108 0.0825 1.0259 N.2 1 noname -0.1955 16 C11 -0.3878 2.0415 0.2159 C.2 1 noname 0.0029 17 C12 4.3830 2.3165 -0.2470 C.2 1 noname -0.0230 18 C13 3.1200 3.2725 -2.0819 C.2 1 noname -0.0230 19 C14 -2.6498 0.7916 1.1999 C.2 1 noname 0.0966 20 C15 -1.5848 2.7505 0.4089 C.2 1 noname 0.0299 21 C16 5.5559 2.9325 -0.7169 C.2 1 noname 0.0145 22 C17 4.2779 3.9025 -2.5679 C.2 1 noname 0.0145 23 N5 -2.6759 2.1096 0.8930 N.2 1 noname -0.2281 24 N6 -3.7449 0.1906 1.6740 N.3 1 noname -0.0781 25 O2 6.6989 2.7206 -0.0009 O.3 1 noname -0.2751 26 C18 5.4949 3.7255 -1.8809 C.2 1 noname 0.0038 27 O3 4.1459 4.6595 -3.6968 O.3 1 noname -0.2751 28 C19 7.9658 3.2536 -0.3979 C.3 1 noname 0.0423 29 C20 5.2399 5.3766 -4.2758 C.3 1 noname 0.0423 30 H1 3.7841 0.0714 -0.6451 H 1 noname 0.1400 31 H2 1.2472 -1.9625 0.6808 H 1 noname 0.1329 32 H3 2.3530 -5.7053 -0.2170 H 1 noname 0.0249 33 H4 1.6901 -4.4043 -1.2280 H 1 noname 0.0249 34 H5 3.4230 -4.4403 -0.8420 H 1 noname 0.0249 35 H6 3.1491 -5.1494 2.1789 H 1 noname 0.0249 36 H7 4.2091 -3.9024 1.5009 H 1 noname 0.0249 37 H8 3.0301 -3.4744 2.7589 H 1 noname 0.0249 38 H9 0.7571 -5.2593 1.6069 H 1 noname 0.0249 39 H10 0.5511 -3.6193 2.2559 H 1 noname 0.0249 40 H11 0.0001 -3.9994 0.6109 H 1 noname 0.0249 41 H12 0.8040 3.6125 -0.5090 H 1 noname 0.0638 42 H13 4.4349 1.7545 0.6050 H 1 noname 0.0656 43 H14 2.2430 3.4015 -2.5919 H 1 noname 0.0656 44 H15 -1.6409 3.7456 0.1880 H 1 noname 0.0848 45 H16 -4.5589 0.7017 1.7980 H 1 noname 0.1273 46 H17 -3.7219 -0.7532 1.8930 H 1 noname 0.1273 47 H18 6.3398 4.1766 -2.2269 H 1 noname 0.0677 48 H19 8.2428 2.8757 -1.3828 H 1 noname 0.0535 49 H20 7.9288 4.3437 -0.4189 H 1 noname 0.0535 50 H21 8.7198 2.9407 0.3241 H 1 noname 0.0535 51 H22 4.8868 5.9046 -5.1607 H 1 noname 0.0535 52 H23 5.6338 6.1046 -3.5647 H 1 noname 0.0535 53 H24 6.0318 4.6856 -4.5707 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 1 7 4 31 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 10 1 12 6 11 1 13 7 12 1 14 8 13 1 15 8 14 2 16 9 32 1 17 9 33 1 18 9 34 1 19 10 35 1 20 10 36 1 21 10 37 1 22 11 38 1 23 11 39 1 24 11 40 1 25 12 15 2 26 12 16 1 27 13 17 2 28 13 18 1 29 14 16 1 30 14 41 1 31 15 19 1 32 16 20 2 33 17 21 1 34 17 42 1 35 18 22 2 36 18 43 1 37 19 23 2 38 19 24 1 39 20 23 1 40 20 44 1 41 21 25 1 42 21 26 2 43 22 27 1 44 22 26 1 45 24 45 1 46 24 46 1 47 25 28 1 48 26 47 1 49 27 29 1 50 28 48 1 51 28 49 1 52 28 50 1 53 29 51 1 54 29 52 1 55 29 53 1 @SUBSTRUCTURE 1 noname 1