@MOLECULE 57380530 52 56 1 SMALL USER_CHARGES @ATOM 1 F1 -1.5536 6.0250 0.2624 F 1 noname -0.1496 2 O1 -2.7425 -2.3579 0.1775 O.3 1 noname -0.2598 3 O2 -4.0165 -0.0031 0.6813 O.3 1 noname -0.2657 4 O3 -0.3075 3.5670 0.3678 O.3 1 noname -0.1884 5 N1 -3.8863 -5.0009 0.3932 N.3 1 noname -0.3231 6 N2 1.4447 -0.0884 -0.3493 N.2 1 noname -0.2633 7 N3 -1.6352 6.0343 -4.3607 N.3 1 noname -0.0819 8 C1 -3.5051 -4.1879 1.5469 C.3 1 noname 0.0399 9 C2 -3.4479 -4.7663 2.9622 C.3 1 noname -0.0310 10 C3 -4.6897 -4.0030 2.4974 C.3 1 noname -0.0310 11 C4 -2.6894 -2.8947 1.4911 C.3 1 noname 0.0715 12 C5 -2.0252 -1.2209 0.1284 C.2 1 noname 0.0551 13 C6 -2.6931 -0.0002 0.4146 C.2 1 noname 0.0428 14 C7 -0.6460 -1.3025 -0.2052 C.2 1 noname 0.0347 15 C8 0.0893 -0.0875 -0.1577 C.2 1 noname 0.0407 16 C9 -1.9739 1.2194 0.4208 C.2 1 noname 0.0234 17 C10 -0.5624 1.1509 0.1909 C.2 1 noname 0.0039 18 C11 0.2622 2.3091 0.2866 C.2 1 noname 0.0164 19 C12 1.6717 2.2417 0.1329 C.2 1 noname -0.0058 20 C13 -1.5686 5.9736 -2.1209 C.2 1 noname 0.0098 21 C14 -1.2534 5.2884 -3.3154 C.2 1 noname -0.0887 22 C15 -0.6421 4.1244 -0.8754 C.2 1 noname 0.0639 23 C16 2.2561 1.0063 -0.2298 C.2 1 noname -0.0051 24 C17 -1.2721 5.4119 -0.8500 C.2 1 noname 0.0756 25 C18 -4.7434 0.1575 -0.5280 C.3 1 noname 0.0424 26 C19 -2.1774 7.1610 -3.8749 C.2 1 noname -0.1156 27 C20 -2.1587 7.1711 -2.4699 C.2 1 noname -0.0364 28 C21 -0.6413 4.0237 -3.4210 C.2 1 noname -0.0353 29 C22 -0.3572 3.4787 -2.1556 C.2 1 noname 0.0059 30 C23 -2.7173 8.2379 -4.6997 C.3 1 noname 0.0052 31 H1 -3.6449 -5.8377 2.9251 H 1 noname 0.0287 32 H2 -3.0934 -4.2431 3.8503 H 1 noname 0.0287 33 H3 -5.4766 -4.7118 2.2395 H 1 noname 0.0287 34 H4 -4.8430 -3.0062 2.9109 H 1 noname 0.0287 35 H5 -3.1034 -2.1733 2.1954 H 1 noname 0.0591 36 H6 -1.6534 -3.1070 1.7552 H 1 noname 0.0591 37 H7 -3.8608 -4.4265 -0.4517 H 1 noname 0.1190 38 H8 -4.8317 -5.3641 0.5298 H 1 noname 0.1190 39 H9 -0.2075 -2.1861 -0.4648 H 1 noname 0.0674 40 H10 -2.4425 2.1109 0.5825 H 1 noname 0.0659 41 H11 2.2514 3.0678 0.2811 H 1 noname 0.0666 42 H12 3.2594 0.9331 -0.3984 H 1 noname 0.0840 43 H13 -2.5043 7.9010 -1.8469 H 1 noname 0.0646 44 H14 -1.5374 5.8021 -5.2974 H 1 noname 0.1524 45 H15 -5.8119 0.1552 -0.3126 H 1 noname 0.0535 46 H16 -4.4687 1.1038 -0.9941 H 1 noname 0.0535 47 H17 -4.5075 -0.6632 -1.2054 H 1 noname 0.0535 48 H18 -0.4303 3.5608 -4.3051 H 1 noname 0.0643 49 H19 0.0831 2.5590 -2.1293 H 1 noname 0.0652 50 H20 -3.5296 7.8517 -5.3154 H 1 noname 0.0293 51 H21 -3.0950 9.0332 -4.0571 H 1 noname 0.0293 52 H22 -1.9304 8.6329 -5.3423 H 1 noname 0.0293 @BOND 1 1 24 1 2 2 11 1 3 2 12 1 4 3 13 1 5 3 25 1 6 4 18 1 7 4 22 1 8 5 8 1 9 5 37 1 10 5 38 1 11 6 15 2 12 6 23 1 13 7 21 1 14 7 26 1 15 7 44 1 16 8 9 1 17 8 10 1 18 8 11 1 19 9 10 1 20 9 31 1 21 9 32 1 22 10 33 1 23 10 34 1 24 11 35 1 25 11 36 1 26 12 13 1 27 12 14 2 28 13 16 2 29 14 15 1 30 14 39 1 31 15 17 1 32 16 17 1 33 16 40 1 34 17 18 2 35 18 19 1 36 19 23 2 37 19 41 1 38 20 21 2 39 20 24 1 40 20 27 1 41 21 28 1 42 22 24 2 43 22 29 1 44 23 42 1 45 25 45 1 46 25 46 1 47 25 47 1 48 26 27 2 49 26 30 1 50 27 43 1 51 28 29 2 52 28 48 1 53 29 49 1 54 30 50 1 55 30 51 1 56 30 52 1 @SUBSTRUCTURE 1 noname 1