@MOLECULE 91827110 55 59 1 SMALL USER_CHARGES @ATOM 1 S1 -0.1448 2.5228 -0.8389 S.3 1 noname -0.0859 2 F1 -2.3465 -3.2432 1.6406 F 1 noname -0.1661 3 F2 -2.1841 -1.9598 3.4678 F 1 noname -0.1661 4 F3 -3.9981 -1.8248 2.1626 F 1 noname -0.1661 5 O1 2.3882 -2.1740 0.2023 O.2 1 noname -0.2708 6 N1 6.3984 2.9182 3.3834 N.3 1 noname -0.2977 7 N2 5.0504 0.2725 3.3425 N.3 1 noname -0.2999 8 N3 1.5256 0.0496 0.2403 N.3 1 noname -0.1060 9 C1 7.2340 1.6963 3.5800 C.3 1 noname 0.0225 10 C2 7.8694 1.8157 4.9735 C.3 1 noname -0.0351 11 C3 6.5439 0.2978 3.4079 C.3 1 noname 0.0139 12 C4 6.9424 3.9390 4.3058 C.3 1 noname -0.0013 13 C5 8.0492 3.3229 5.1613 C.3 1 noname -0.0389 14 C6 4.9265 2.8328 3.5936 C.3 1 noname 0.0114 15 C7 4.3856 1.4380 3.9964 C.3 1 noname 0.0111 16 C8 4.4339 -0.1229 2.0376 C.3 1 noname 0.0066 17 C9 3.0534 -0.8270 2.1354 C.3 1 noname 0.0349 18 C10 2.3169 -1.0744 0.7925 C.2 1 noname 0.1447 19 C11 0.1074 0.0590 0.4755 C.2 1 noname 0.0160 20 C12 2.2077 1.0323 -0.5515 C.2 1 noname 0.0064 21 C13 -0.7565 1.0890 -0.0709 C.2 1 noname 0.0059 22 C14 1.5659 2.2559 -0.9867 C.2 1 noname 0.0035 23 C15 -0.5787 -0.9567 1.2491 C.2 1 noname 0.0102 24 C16 3.5878 0.8940 -0.9734 C.2 1 noname -0.0238 25 C17 -1.9942 -0.9723 1.3858 C.2 1 noname 0.0015 26 C18 -2.1773 1.0807 0.0163 C.2 1 noname -0.0182 27 C19 2.2347 3.3294 -1.6390 C.2 1 noname -0.0278 28 C20 -2.7782 0.0284 0.7526 C.2 1 noname -0.0174 29 C21 4.2784 1.9329 -1.6497 C.2 1 noname -0.0501 30 C22 3.6067 3.1467 -1.9518 C.2 1 noname -0.0517 31 C23 -2.6406 -2.0159 2.1762 C.3 1 noname 0.4161 32 H1 8.0367 1.7376 2.8427 H 1 noname 0.0480 33 H2 7.1751 1.4364 5.7232 H 1 noname 0.0283 34 H3 8.8017 1.2589 5.0675 H 1 noname 0.0283 35 H4 6.8845 -0.3748 4.1951 H 1 noname 0.0446 36 H5 6.8746 -0.0948 2.4463 H 1 noname 0.0446 37 H6 6.1453 4.3062 4.9523 H 1 noname 0.0430 38 H7 7.3409 4.7920 3.7566 H 1 noname 0.0430 39 H8 7.8857 3.5807 6.2077 H 1 noname 0.0280 40 H9 9.0205 3.6236 4.7685 H 1 noname 0.0280 41 H10 4.4108 3.1774 2.6972 H 1 noname 0.0444 42 H11 4.6422 3.5311 4.3807 H 1 noname 0.0444 43 H12 3.3126 1.3964 3.8090 H 1 noname 0.0443 44 H13 4.6303 1.3584 5.0556 H 1 noname 0.0443 45 H14 4.3501 0.7535 1.3950 H 1 noname 0.0435 46 H15 5.1103 -0.8026 1.5192 H 1 noname 0.0435 47 H16 2.4052 -0.2640 2.8069 H 1 noname 0.0374 48 H17 3.2845 -1.7914 2.5876 H 1 noname 0.0374 49 H18 -0.0295 -1.6824 1.7096 H 1 noname 0.0646 50 H19 4.0784 0.0214 -0.7777 H 1 noname 0.0639 51 H20 -2.7406 1.8028 -0.4328 H 1 noname 0.0635 52 H21 1.7478 4.1948 -1.8722 H 1 noname 0.0635 53 H22 -3.7946 -0.0107 0.8291 H 1 noname 0.0629 54 H23 5.2546 1.8081 -1.9180 H 1 noname 0.0623 55 H24 4.1210 3.9031 -2.4032 H 1 noname 0.0623 @BOND 1 1 21 1 2 1 22 1 3 2 31 1 4 3 31 1 5 4 31 1 6 5 18 2 7 6 9 1 8 6 12 1 9 6 14 1 10 7 11 1 11 7 15 1 12 7 16 1 13 8 18 1 14 8 19 1 15 8 20 1 16 9 10 1 17 9 11 1 18 9 32 1 19 10 13 1 20 10 33 1 21 10 34 1 22 11 35 1 23 11 36 1 24 12 13 1 25 12 37 1 26 12 38 1 27 13 39 1 28 13 40 1 29 14 15 1 30 14 41 1 31 14 42 1 32 15 43 1 33 15 44 1 34 16 17 1 35 16 45 1 36 16 46 1 37 17 18 1 38 17 47 1 39 17 48 1 40 19 21 2 41 19 23 1 42 20 22 1 43 20 24 2 44 21 26 1 45 22 27 2 46 23 25 2 47 23 49 1 48 24 29 1 49 24 50 1 50 25 28 1 51 25 31 1 52 26 28 2 53 26 51 1 54 27 30 1 55 27 52 1 56 28 53 1 57 29 30 2 58 29 54 1 59 30 55 1 @SUBSTRUCTURE 1 noname 1