@MOLECULE 127354 56 60 1 SMALL USER_CHARGES @ATOM 1 F1 5.6602 2.6901 -2.6924 F 1 noname -0.1464 2 C1 5.2046 2.3506 -1.5221 C.2 1 noname 0.0872 3 C2 5.9042 2.6340 -0.3149 C.2 1 noname 0.1109 4 C3 3.9744 1.6706 -1.3502 C.2 1 noname 0.0427 5 O1 7.0820 3.2901 -0.3851 O.3 1 noname -0.2294 6 N1 5.4246 2.2641 0.9204 N.2 1 noname -0.2063 7 C4 3.4533 1.2776 -0.0701 C.2 1 noname 0.0039 8 C5 8.1401 2.3512 -0.5092 C.3 1 noname 0.0441 9 C6 4.2422 1.5947 1.0919 C.2 1 noname 0.0231 10 C7 2.1960 0.5983 0.0379 C.2 1 noname 0.0263 11 N2 1.7903 -0.2137 -1.0027 N.2 1 noname -0.2150 12 C8 1.3530 0.7542 1.1936 C.2 1 noname -0.0008 13 C9 0.5986 -0.8454 -0.9816 C.2 1 noname 0.0571 14 C10 0.1192 0.0899 1.2579 C.2 1 noname 0.0053 15 C11 -0.2617 -0.6885 0.1476 C.2 1 noname 0.0295 16 C12 0.1126 -1.6291 -2.0395 C.2 1 noname 0.0686 17 N3 -1.4917 -1.2656 0.1601 N.2 1 noname -0.2277 18 N4 0.6789 -1.9533 -3.2035 N.3 1 noname -0.0926 19 C13 -1.1576 -2.1865 -1.9829 C.2 1 noname 0.0569 20 C14 -1.9974 -2.0103 -0.8638 C.2 1 noname 0.0390 21 C15 1.8957 -1.5954 -3.6357 C.2 1 noname -0.0155 22 C16 -0.2231 -2.7149 -3.8564 C.2 1 noname 0.1386 23 N5 -1.3440 -2.8716 -3.1204 N.3 1 noname -0.1007 24 C17 2.3428 -2.0183 -4.8820 C.2 1 noname -0.0237 25 C18 2.7109 -0.8012 -2.8377 C.2 1 noname -0.0237 26 O2 -0.0449 -3.2091 -4.9907 O.2 1 noname -0.2481 27 C19 -2.4891 -3.6122 -3.4786 C.3 1 noname 0.0008 28 C20 3.6050 -1.6470 -5.3303 C.2 1 noname -0.0413 29 C21 3.9731 -0.4299 -3.2860 C.2 1 noname -0.0413 30 C22 4.4202 -0.8528 -4.5323 C.2 1 noname -0.0392 31 C23 5.7460 -0.4628 -5.0033 C.3 1 noname 0.0766 32 C24 5.6576 0.7120 -5.6868 C.1 1 noname 0.0683 33 C25 6.6813 -0.2867 -3.8053 C.3 1 noname -0.0426 34 C26 6.2993 -1.5498 -5.9269 C.3 1 noname -0.0426 35 N6 5.5831 1.7022 -6.2629 N.1 1 noname -0.1923 36 H1 3.4005 1.4383 -2.2473 H 1 noname 0.0662 37 H2 8.4780 2.0514 0.4828 H 1 noname 0.0535 38 H3 7.7866 1.4751 -1.0528 H 1 noname 0.0535 39 H4 8.9679 2.8065 -1.0528 H 1 noname 0.0535 40 H5 3.9431 1.3270 2.1053 H 1 noname 0.0847 41 H6 1.6530 1.3837 2.0314 H 1 noname 0.0646 42 H7 -0.5193 0.1754 2.1372 H 1 noname 0.0646 43 H8 -2.9993 -2.4336 -0.7928 H 1 noname 0.0857 44 H9 1.7035 -2.6411 -5.5078 H 1 noname 0.0639 45 H10 2.3603 -0.4695 -1.8603 H 1 noname 0.0639 46 H11 -3.0034 -3.9448 -2.5769 H 1 noname 0.0404 47 H12 -3.1580 -2.9849 -4.0678 H 1 noname 0.0404 48 H13 -2.1913 -4.4795 -4.0678 H 1 noname 0.0404 49 H14 3.9556 -1.9787 -6.3077 H 1 noname 0.0626 50 H15 4.6123 0.1930 -2.6602 H 1 noname 0.0626 51 H16 6.9762 -1.2657 -3.4276 H 1 noname 0.0250 52 H17 7.5685 0.2655 -4.1152 H 1 noname 0.0250 53 H18 6.1655 0.2655 -3.0197 H 1 noname 0.0250 54 H19 6.7121 -2.3608 -5.3269 H 1 noname 0.0250 55 H20 5.4968 -1.9353 -6.5558 H 1 noname 0.0250 56 H21 7.0831 -1.1278 -6.5558 H 1 noname 0.0250 @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 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 1 16 13 16 2 17 14 15 1 18 15 17 2 19 16 18 1 20 16 19 1 21 17 20 1 22 18 21 1 23 18 22 1 24 19 23 1 25 19 20 2 26 21 24 2 27 21 25 1 28 22 26 2 29 22 23 1 30 23 27 1 31 24 28 1 32 25 29 2 33 28 30 2 34 29 30 1 35 30 31 1 36 31 32 1 37 31 33 1 38 31 34 1 39 32 35 3 40 4 36 1 41 8 37 1 42 8 38 1 43 8 39 1 44 9 40 1 45 12 41 1 46 14 42 1 47 20 43 1 48 24 44 1 49 25 45 1 50 27 46 1 51 27 47 1 52 27 48 1 53 28 49 1 54 29 50 1 55 33 51 1 56 33 52 1 57 33 53 1 58 34 54 1 59 34 55 1 60 34 56 1 @SUBSTRUCTURE 1 noname 1