@MOLECULE 125456 51 53 1 SMALL USER_CHARGES @ATOM 1 F1 5.6276 -4.6718 -0.0322 F 1 noname -0.1465 2 C1 4.4098 -4.2169 -0.0827 C.2 1 noname 0.0783 3 C2 3.2992 -5.0420 -0.4354 C.2 1 noname 0.0787 4 C3 4.0875 -2.8518 0.2116 C.2 1 noname 0.0228 5 O1 3.5110 -6.3426 -0.7286 O.3 1 noname -0.2346 6 N1 2.0164 -4.5416 -0.4834 N.2 1 noname -0.2146 7 C4 2.7491 -2.3262 0.1624 C.2 1 noname 0.0044 8 C5 3.4127 -7.1173 0.4574 C.3 1 noname 0.0441 9 C6 1.7302 -3.2334 -0.1983 C.2 1 noname 0.0025 10 N2 2.5021 -1.0106 0.4546 N.3 1 noname 0.0145 11 C7 1.5469 -0.0088 0.5744 C.2 1 noname 0.0576 12 N3 2.3049 1.0716 0.9430 N.2 1 noname -0.2478 13 C8 0.1077 0.1908 0.4311 C.2 1 noname 0.0106 14 C9 1.8219 2.3247 1.1881 C.2 1 noname 0.0106 15 C10 -0.9514 -0.6993 0.0692 C.2 1 noname 0.0827 16 C11 -0.3684 1.5184 0.6956 C.2 1 noname -0.0032 17 C12 0.4462 2.5932 1.0704 C.2 1 noname -0.0337 18 N4 -2.2585 -0.2615 0.0025 N.2 1 noname -0.2173 19 N5 -0.7215 -2.0020 -0.2221 N.2 1 noname -0.2386 20 C13 -0.1027 3.9219 1.3254 C.3 1 noname 0.0361 21 C14 -3.2793 -1.0824 -0.3371 C.2 1 noname 0.0964 22 C15 -1.7195 -2.8592 -0.5676 C.2 1 noname 0.0686 23 C16 -0.1086 4.7293 0.0258 C.3 1 noname 0.0524 24 C17 0.7589 4.6383 2.3671 C.3 1 noname -0.0536 25 C18 -1.5338 3.7903 1.8505 C.3 1 noname -0.0536 26 N6 -2.9891 -2.3803 -0.6192 N.2 1 noname -0.2275 27 N7 -4.5391 -0.6293 -0.3938 N.3 1 noname -0.0771 28 C19 -1.4331 -4.2574 -0.8750 C.3 1 noname 0.0696 29 O2 -0.9083 4.0644 -0.9410 O.3 1 noname -0.3953 30 H1 4.9007 -2.1801 0.4865 H 1 noname 0.0672 31 H2 3.4339 -8.1768 0.2021 H 1 noname 0.0535 32 H3 4.2514 -6.8849 1.1137 H 1 noname 0.0535 33 H4 2.4775 -6.8849 0.9667 H 1 noname 0.0535 34 H5 0.6899 -2.9137 -0.2585 H 1 noname 0.0857 35 H6 3.4034 -0.6111 0.6740 H 1 noname 0.1358 36 H7 2.5281 3.1037 1.4753 H 1 noname 0.0843 37 H8 -1.4343 1.7273 0.6045 H 1 noname 0.0635 38 H9 -0.6129 5.6761 0.2188 H 1 noname 0.0572 39 H10 0.9031 4.7235 -0.3799 H 1 noname 0.0572 40 H11 0.4256 4.3611 3.3671 H 1 noname 0.0240 41 H12 1.8016 4.3478 2.2381 H 1 noname 0.0240 42 H13 0.6636 5.7164 2.2381 H 1 noname 0.0240 43 H14 -1.5224 3.7914 2.9404 H 1 noname 0.0240 44 H15 -2.1307 4.6292 1.4926 H 1 noname 0.0240 45 H16 -1.9677 2.8567 1.4926 H 1 noname 0.0240 46 H17 -4.7178 0.3645 -0.4151 H 1 noname 0.1273 47 H18 -5.3099 -1.2816 -0.4151 H 1 noname 0.1273 48 H19 -1.3184 -4.8173 0.0532 H 1 noname 0.0312 49 H20 -2.2554 -4.6780 -1.4538 H 1 noname 0.0312 50 H21 -0.5116 -4.3208 -1.4538 H 1 noname 0.0312 51 H22 -1.5623 3.5205 -0.4960 H 1 noname 0.2100 @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 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 17 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 20 25 1 27 21 26 2 28 21 27 1 29 22 28 1 30 22 26 1 31 23 29 1 32 4 30 1 33 8 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 10 35 1 38 14 36 1 39 16 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 24 42 1 45 25 43 1 46 25 44 1 47 25 45 1 48 27 46 1 49 27 47 1 50 28 48 1 51 28 49 1 52 28 50 1 53 29 51 1 @SUBSTRUCTURE 1 noname 1