@MOLECULE 50058747 51 54 1 SMALL USER_CHARGES @ATOM 1 S1 6.5103 -1.9625 3.0254 S 1 noname -0.0949 2 O1 7.3124 -2.3350 4.3467 O.2 1 noname -0.1950 3 O2 6.1745 -0.4084 3.0296 O.2 1 noname -0.1950 4 N1 7.4467 -2.3294 1.6797 N.3 1 noname 0.0957 5 C1 5.0388 -2.8703 2.9689 C.2 1 noname 0.0228 6 C2 8.5632 -1.5886 1.6969 C.2 1 noname 0.0413 7 C3 4.2974 -2.9199 1.7941 C.2 1 noname 0.0236 8 C4 4.5978 -3.5502 4.0982 C.2 1 noname 0.0236 9 C5 8.6547 -0.3061 1.0874 C.2 1 noname 0.0688 10 C6 9.7570 -2.0077 2.3211 C.2 1 noname -0.0025 11 C7 3.1150 -3.6493 1.7487 C.2 1 noname -0.0016 12 C8 3.4154 -4.2796 4.0528 C.2 1 noname -0.0016 13 O3 7.5661 0.1890 0.4610 O.3 1 noname -0.2398 14 N2 9.8036 0.4527 1.1075 N.2 1 noname -0.2225 15 C9 10.9874 -1.2551 2.3712 C.2 1 noname -0.0180 16 C10 2.6740 -4.3292 2.8780 C.2 1 noname 0.0192 17 C11 7.5822 -0.2091 -0.9019 C.3 1 noname 0.0441 18 C12 10.9480 0.0277 1.7176 C.2 1 noname 0.0041 19 C13 12.1827 -1.7517 3.0329 C.2 1 noname 0.0044 20 C14 1.4321 -5.0953 2.8303 C.3 1 noname 0.4161 21 C15 13.3931 -0.9710 3.0603 C.2 1 noname 0.0254 22 C16 12.2097 -3.0282 3.6880 C.2 1 noname -0.0052 23 F1 1.7036 -6.3821 2.4429 F 1 noname -0.1661 24 F2 0.5736 -4.5185 1.9304 F 1 noname -0.1661 25 F3 0.8529 -5.1047 4.0730 F 1 noname -0.1661 26 N3 14.5161 -1.4073 3.6803 N.2 1 noname -0.2051 27 C17 13.3689 -3.4698 4.3307 C.2 1 noname -0.0022 28 C18 14.5121 -2.6116 4.2998 C.2 1 noname 0.0507 29 C19 13.4455 -4.6964 5.0059 C.2 1 noname 0.0317 30 N4 15.6540 -2.9902 4.9177 N.2 1 noname -0.2112 31 N5 14.6355 -4.9874 5.6043 N.2 1 noname -0.2391 32 C20 12.3109 -5.6134 5.0650 C.3 1 noname 0.0399 33 C21 15.7326 -4.1719 5.5772 C.2 1 noname 0.0928 34 N6 16.8665 -4.5346 6.1923 N.3 1 noname -0.0783 35 H1 7.3437 -2.9632 0.9000 H 1 noname 0.1507 36 H2 4.6432 -2.3867 0.9085 H 1 noname 0.0639 37 H3 5.1791 -3.5114 5.0194 H 1 noname 0.0639 38 H4 9.7266 -2.9862 2.8005 H 1 noname 0.0648 39 H5 2.5336 -3.6881 0.8275 H 1 noname 0.0629 40 H6 3.0696 -4.8128 4.9384 H 1 noname 0.0629 41 H7 7.5829 -1.2975 -0.9625 H 1 noname 0.0535 42 H8 6.6981 0.1822 -1.4052 H 1 noname 0.0535 43 H9 8.4779 0.1822 -1.3842 H 1 noname 0.0535 44 H10 11.8087 0.6957 1.6837 H 1 noname 0.0846 45 H11 13.4632 0.0070 2.5840 H 1 noname 0.0846 46 H12 11.3324 -3.6751 3.6976 H 1 noname 0.0638 47 H13 12.0610 -5.8155 6.1065 H 1 noname 0.0296 48 H14 11.4530 -5.1625 4.5663 H 1 noname 0.0296 49 H15 12.5719 -6.5468 4.5663 H 1 noname 0.0296 50 H16 17.0273 -5.5044 6.4241 H 1 noname 0.1273 51 H17 17.5603 -3.8383 6.4241 H 1 noname 0.1273 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 9 14 1 14 10 15 2 15 11 16 2 16 12 16 1 17 13 17 1 18 14 18 2 19 15 19 1 20 15 18 1 21 16 20 1 22 19 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 20 25 1 27 21 26 2 28 22 27 1 29 26 28 1 30 27 29 2 31 27 28 1 32 28 30 2 33 29 31 1 34 29 32 1 35 30 33 1 36 31 33 2 37 33 34 1 38 4 35 1 39 7 36 1 40 8 37 1 41 10 38 1 42 11 39 1 43 12 40 1 44 17 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 21 45 1 49 22 46 1 50 32 47 1 51 32 48 1 52 32 49 1 53 34 50 1 54 34 51 1 @SUBSTRUCTURE 1 noname 1