@MOLECULE 251664 59 64 1 SMALL USER_CHARGES @ATOM 1 S1 -0.1834 -5.0977 -1.3088 S 1 noname 0.0494 2 O1 0.7441 -4.5269 -2.4918 O.2 1 noname -0.1896 3 O2 0.3883 -6.5339 -0.9067 O.2 1 noname -0.1896 4 C1 0.0758 -3.9487 0.1150 C.3 1 noname 0.1235 5 C2 -1.9141 -5.1778 -1.7969 C.3 1 noname 0.0469 6 C3 1.4251 -3.4229 0.5663 C.2 1 noname 0.0549 7 C4 -0.8142 -4.2944 1.3225 C.3 1 noname -0.0252 8 C5 -0.9131 -2.8396 -0.2703 C.3 1 noname -0.0252 9 N1 1.5741 -2.1538 1.0684 N.2 1 noname -0.2364 10 C6 2.5797 -4.2401 0.6173 C.2 1 noname 0.0307 11 C7 -1.7961 -3.1841 0.9303 C.3 1 noname -0.0490 12 C8 2.7313 -1.6191 1.5592 C.2 1 noname 0.0814 13 O3 2.5309 -5.5887 0.3249 O.3 1 noname -0.2578 14 C9 3.8331 -3.6981 1.0524 C.2 1 noname 0.0710 15 N2 3.8439 -2.4165 1.5123 N.2 1 noname -0.2220 16 N3 2.7645 -0.3336 2.0772 N.3 1 noname -0.0111 17 C10 3.2121 -6.4415 1.2927 C.3 1 noname 0.0719 18 N4 4.9217 -4.5834 1.0928 N.3 1 noname -0.0760 19 C11 1.7718 0.2992 2.7654 C.2 1 noname 0.0063 20 C12 3.7494 0.5866 1.9936 C.2 1 noname -0.0621 21 C13 4.7116 -6.0270 1.2966 C.3 1 noname 0.0633 22 C14 6.3016 -4.1309 0.9206 C.3 1 noname 0.0286 23 N5 2.0964 1.5646 3.0889 N.2 1 noname -0.2455 24 N6 0.5856 -0.2106 3.1312 N.3 1 noname -0.0923 25 C15 3.3273 1.7813 2.6162 C.2 1 noname 0.0033 26 C16 5.0386 0.5395 1.3860 C.2 1 noname 0.0169 27 C17 5.4507 -6.4068 2.6104 C.3 1 noname 0.0650 28 C18 7.1930 -4.7185 2.0719 C.3 1 noname 0.0600 29 C19 0.7013 -0.8026 4.4057 C.3 1 noname -0.0089 30 C20 4.0867 2.9752 2.7029 C.2 1 noname 0.0068 31 C21 5.8202 1.7243 1.4592 C.2 1 noname 0.0379 32 O4 6.8652 -6.1045 2.4141 O.3 1 noname -0.3782 33 C22 5.3701 2.9186 2.0968 C.2 1 noname 0.0112 34 F1 7.0021 1.7171 0.9148 F 1 noname -0.1637 35 H1 -2.5418 -5.2069 -0.9063 H 1 noname 0.0426 36 H2 -2.1655 -4.2985 -2.3900 H 1 noname 0.0426 37 H3 -2.0831 -6.0766 -2.3900 H 1 noname 0.0426 38 H4 -1.2730 -5.2748 1.1942 H 1 noname 0.0289 39 H5 -0.3090 -4.0471 2.2562 H 1 noname 0.0289 40 H6 -0.4580 -1.8577 -0.1410 H 1 noname 0.0289 41 H7 -1.4219 -3.0860 -1.2023 H 1 noname 0.0289 42 H8 -2.7462 -3.6059 0.6024 H 1 noname 0.0268 43 H9 -1.7818 -2.3780 1.6639 H 1 noname 0.0268 44 H10 2.7868 -6.1965 2.2659 H 1 noname 0.0589 45 H11 3.1391 -7.4581 0.9063 H 1 noname 0.0589 46 H12 5.1415 -6.5340 0.4328 H 1 noname 0.0520 47 H13 6.6365 -4.5673 -0.0204 H 1 noname 0.0459 48 H14 6.2704 -3.0478 1.0385 H 1 noname 0.0459 49 H15 -0.2415 -0.1584 2.5539 H 1 noname 0.1306 50 H16 5.4083 -0.3580 0.8901 H 1 noname 0.0674 51 H17 5.1045 -5.7420 3.4017 H 1 noname 0.0583 52 H18 5.3855 -7.4873 2.7390 H 1 noname 0.0583 53 H19 8.2157 -4.7628 1.6973 H 1 noname 0.0580 54 H20 6.9676 -4.1520 2.9754 H 1 noname 0.0580 55 H21 0.6921 -1.8879 4.3044 H 1 noname 0.0396 56 H22 1.6370 -0.4889 4.8684 H 1 noname 0.0396 57 H23 -0.1357 -0.4889 5.0294 H 1 noname 0.0396 58 H24 3.7116 3.8704 3.1989 H 1 noname 0.0647 59 H25 6.0141 3.7976 2.1211 H 1 noname 0.0654 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 11 1 12 9 12 1 13 10 13 1 14 10 14 2 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 14 15 1 20 16 19 1 21 16 20 1 22 21 17 1 23 18 22 1 24 21 18 1 25 19 23 2 26 19 24 1 27 20 25 2 28 20 26 1 29 21 27 1 30 22 28 1 31 23 25 1 32 24 29 1 33 25 30 1 34 26 31 2 35 27 32 1 36 28 32 1 37 30 33 2 38 31 34 1 39 31 33 1 40 5 35 1 41 5 36 1 42 5 37 1 43 7 38 1 44 7 39 1 45 8 40 1 46 8 41 1 47 11 42 1 48 11 43 1 49 17 44 1 50 17 45 1 51 21 46 1 52 22 47 1 53 22 48 1 54 24 49 1 55 26 50 1 56 27 51 1 57 27 52 1 58 28 53 1 59 28 54 1 60 29 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 33 59 1 @SUBSTRUCTURE 1 noname 1