@MOLECULE 136502 50 56 1 SMALL USER_CHARGES @ATOM 1 F1 2.1510 -0.4669 7.2662 F 1 noname -0.1578 2 C1 2.5093 0.2994 6.2777 C.2 1 noname 0.0652 3 C2 3.7242 1.0568 6.3319 C.2 1 noname 0.0404 4 C3 1.7122 0.4115 5.1154 C.2 1 noname 0.0262 5 C4 4.4255 1.1822 7.5393 C.2 1 noname 0.0921 6 C5 4.1851 1.8867 5.2609 C.2 1 noname 0.0010 7 C6 2.1453 1.2686 4.0412 C.2 1 noname -0.0041 8 N1 5.6507 1.7186 7.6798 N.2 1 noname -0.2705 9 N2 3.8743 1.0362 8.7517 N.2 1 noname -0.1846 10 C7 3.3800 1.9948 4.1131 C.2 1 noname -0.0277 11 C8 1.3525 1.3954 2.8641 C.2 1 noname 0.0614 12 N3 5.8301 1.9650 8.9293 N.3 1 noname -0.0026 13 C9 4.7523 1.5564 9.6154 C.2 1 noname -0.0102 14 C10 1.6442 2.1119 1.7007 C.2 1 noname 0.0214 15 C11 0.1039 0.8344 2.5674 C.2 1 noname 0.0444 16 N4 2.7321 2.8241 1.3277 N.2 1 noname -0.1906 17 N5 0.6109 1.9998 0.8431 N.3 1 noname -0.0573 18 N6 -0.2895 1.2393 1.3444 N.2 1 noname -0.2970 19 C12 2.7887 3.4318 0.0911 C.2 1 noname 0.0803 20 C13 0.5563 2.6045 -0.3843 C.2 1 noname -0.0349 21 N7 3.9305 4.1493 -0.1829 N.3 1 noname -0.0676 22 C14 1.6816 3.3537 -0.8033 C.2 1 noname 0.0219 23 C15 4.6925 4.8443 0.7738 C.2 1 noname 0.1421 24 C16 4.6514 4.1686 -1.3957 C.3 1 noname 0.0784 25 O1 4.3418 5.7114 1.6031 O.2 1 noname -0.2287 26 O2 5.9769 4.2795 0.5294 O.3 1 noname -0.1818 27 C17 4.3984 5.4265 -2.0923 C.2 1 noname -0.0402 28 C18 6.0924 4.1484 -0.8883 C.3 1 noname 0.0933 29 C19 5.6793 6.1186 -2.1635 C.2 1 noname -0.0429 30 C20 3.4249 5.6653 -3.0553 C.2 1 noname -0.0494 31 C21 6.8485 5.3531 -1.4520 C.3 1 noname 0.0016 32 C22 5.8872 7.0984 -3.1273 C.2 1 noname -0.0533 33 C23 3.6728 6.5641 -4.0862 C.2 1 noname -0.0584 34 C24 4.8859 7.3123 -4.1036 C.2 1 noname -0.0594 35 H1 0.7816 -0.1521 5.0488 H 1 noname 0.0660 36 H2 5.1307 2.4257 5.3181 H 1 noname 0.0631 37 H3 3.7079 2.6318 3.2916 H 1 noname 0.0629 38 H4 6.6625 2.3986 9.3023 H 1 noname 0.1766 39 H5 4.6133 1.6340 10.6938 H 1 noname 0.1028 40 H6 -0.4830 0.1714 3.2031 H 1 noname 0.0864 41 H7 -0.3384 2.4949 -0.9971 H 1 noname 0.0815 42 H8 1.6951 3.8495 -1.7738 H 1 noname 0.0670 43 H9 4.3445 3.3678 -2.0684 H 1 noname 0.0556 44 H10 6.6334 3.2316 -1.1226 H 1 noname 0.0634 45 H11 2.4670 5.1478 -3.0020 H 1 noname 0.0626 46 H12 7.2080 5.9530 -0.6160 H 1 noname 0.0343 47 H13 7.5487 4.9949 -2.2066 H 1 noname 0.0343 48 H14 6.8079 7.6816 -3.1178 H 1 noname 0.0625 49 H15 2.9254 6.6806 -4.8711 H 1 noname 0.0622 50 H16 5.0509 8.0618 -4.8776 H 1 noname 0.0622 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 11 14 2 15 11 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 17 20 1 22 17 18 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 1 27 24 21 1 28 23 25 2 29 23 26 1 30 24 27 1 31 28 24 1 32 28 26 1 33 27 29 2 34 27 30 1 35 28 31 1 36 29 32 1 37 29 31 1 38 30 33 2 39 32 34 2 40 33 34 1 41 4 35 1 42 6 36 1 43 10 37 1 44 12 38 1 45 13 39 1 46 15 40 1 47 20 41 1 48 22 42 1 49 24 43 1 50 28 44 1 51 30 45 1 52 31 46 1 53 31 47 1 54 32 48 1 55 33 49 1 56 34 50 1 @SUBSTRUCTURE 1 noname 1