@MOLECULE 119026173 50 52 1 SMALL USER_CHARGES @ATOM 1 F1 3.8391 4.9103 5.7971 F 1 noname -0.1658 2 O1 3.9631 -3.5187 -1.2561 O.3 1 noname -0.2044 3 O2 3.2966 -1.0250 1.2135 O.2 1 noname -0.2820 4 O3 2.2084 -4.9142 -1.4710 O.2 1 noname -0.2479 5 N1 1.7698 -1.8303 -0.2195 N.3 1 noname -0.0572 6 N2 1.3310 2.5809 0.6802 N.3 1 noname 0.0124 7 N3 2.1965 1.6086 0.7517 N.2 1 noname -0.2517 8 C1 0.6451 -3.8007 0.3677 C.3 1 noname -0.0216 9 C2 1.9487 -3.1719 0.1760 C.3 1 noname 0.1027 10 C3 0.2771 0.6582 0.3866 C.2 1 noname 0.0233 11 C4 0.1183 2.0493 0.4608 C.2 1 noname -0.0420 12 C5 1.6307 0.3985 0.5573 C.2 1 noname 0.0706 13 C6 0.8392 -5.2564 0.7969 C.3 1 noname -0.0607 14 C7 -0.1405 -3.7563 -0.9445 C.3 1 noname -0.0607 15 C8 2.2647 -0.8383 0.5331 C.2 1 noname 0.0540 16 C9 1.6194 3.9549 0.8108 C.3 1 noname 0.0071 17 C10 2.7234 -3.9242 -0.9079 C.2 1 noname 0.1483 18 C11 -0.8336 -0.2366 0.3333 C.2 1 noname -0.0222 19 C12 -1.1687 2.6715 0.4677 C.2 1 noname -0.0319 20 C13 2.2043 4.2066 2.1246 C.2 1 noname -0.0497 21 C14 -2.1289 0.3641 0.3996 C.2 1 noname -0.0508 22 C15 -2.2930 1.7889 0.4598 C.2 1 noname -0.0487 23 C16 3.3893 3.5786 2.4898 C.2 1 noname -0.0390 24 C17 1.5760 5.0743 3.0103 C.2 1 noname -0.0390 25 C18 3.9461 3.8183 3.7406 C.2 1 noname -0.0066 26 C19 2.1328 5.3140 4.2612 C.2 1 noname -0.0066 27 C20 3.3179 4.6860 4.6263 C.2 1 noname 0.0189 28 C21 4.4320 -3.7256 -2.5803 C.3 1 noname 0.0454 29 H1 0.0932 -3.2647 1.1399 H 1 noname 0.0318 30 H2 2.5083 -3.2035 1.1108 H 1 noname 0.0581 31 H3 1.2885 -1.6256 -1.0364 H 1 noname 0.1323 32 H4 -1.1137 -4.2257 -0.8014 H 1 noname 0.0234 33 H5 -0.2788 -2.7192 -1.2502 H 1 noname 0.0234 34 H6 -0.1341 -5.7258 0.9400 H 1 noname 0.0234 35 H7 1.3911 -5.7923 0.0247 H 1 noname 0.0234 36 H8 1.3988 -5.2880 1.7317 H 1 noname 0.0234 37 H9 0.4114 -4.2922 -1.7167 H 1 noname 0.0234 38 H10 0.6998 4.5307 0.7061 H 1 noname 0.0541 39 H11 2.3252 4.2533 0.0357 H 1 noname 0.0541 40 H12 -0.7101 -1.2459 0.2526 H 1 noname 0.0630 41 H13 -1.2782 3.6856 0.4776 H 1 noname 0.0643 42 H14 -2.9556 -0.2334 0.4044 H 1 noname 0.0622 43 H15 -3.2340 2.1806 0.4977 H 1 noname 0.0623 44 H16 3.8503 2.9418 1.8398 H 1 noname 0.0627 45 H17 0.7064 5.5352 2.7424 H 1 noname 0.0627 46 H18 4.8157 3.3574 4.0086 H 1 noname 0.0653 47 H19 1.6718 5.9508 4.9111 H 1 noname 0.0653 48 H20 5.4458 -3.3357 -2.6719 H 1 noname 0.0536 49 H21 3.7786 -3.2074 -3.2822 H 1 noname 0.0536 50 H22 4.4315 -4.7926 -2.8034 H 1 noname 0.0536 @BOND 1 1 27 1 2 2 17 1 3 2 28 1 4 3 15 2 5 4 17 2 6 9 5 1 7 5 15 1 8 5 31 1 9 6 7 1 10 6 11 1 11 6 16 1 12 7 12 2 13 8 9 1 14 8 13 1 15 8 14 1 16 8 29 1 17 9 17 1 18 9 30 1 19 10 11 1 20 10 12 1 21 10 18 2 22 11 19 2 23 12 15 1 24 13 34 1 25 13 35 1 26 13 36 1 27 14 32 1 28 14 33 1 29 14 37 1 30 16 20 1 31 16 38 1 32 16 39 1 33 18 21 1 34 18 40 1 35 19 22 1 36 19 41 1 37 20 23 2 38 20 24 1 39 21 22 2 40 21 42 1 41 22 43 1 42 23 25 1 43 23 44 1 44 24 26 2 45 24 45 1 46 25 27 2 47 25 46 1 48 26 27 1 49 26 47 1 50 28 48 1 51 28 49 1 52 28 50 1 @SUBSTRUCTURE 1 noname 1