@MOLECULE 117587594 59 62 1 SMALL USER_CHARGES @ATOM 1 F1 -3.4527 -0.2895 -2.2239 F 1 noname -0.2395 2 F2 -0.6258 2.7904 -0.0940 F 1 noname -0.2016 3 F3 -0.6831 1.1799 1.3727 F 1 noname -0.2016 4 O1 -2.2028 -2.3848 -4.7095 O.3 1 noname -0.3810 5 O2 -2.7601 2.6932 -4.1404 O.3 1 noname -0.3896 6 O3 -0.9692 -3.2375 -6.9840 O.2 1 noname -0.2780 7 O4 -2.3858 -1.3158 -8.5539 O.3 1 noname -0.3883 8 O5 -4.9266 3.0206 2.5930 O.2 1 noname -0.3004 9 C1 -1.2356 -0.1256 -4.7549 C.3 1 noname 0.0096 10 C2 -0.8843 -0.3414 -3.2337 C.3 1 noname -0.0261 11 C3 -1.3133 0.8175 -2.2613 C.3 1 noname 0.0059 12 C4 -2.8979 0.9783 -2.3121 C.3 1 noname 0.1489 13 C5 -1.0383 -1.6599 -5.1893 C.3 1 noname 0.1334 14 C6 -2.7116 0.4195 -4.9295 C.3 1 noname -0.0149 15 C7 0.4895 -1.0430 -3.2699 C.3 1 noname -0.0436 16 C8 -3.5474 1.8149 -1.0672 C.3 1 noname 0.0321 17 C9 0.2542 -2.1237 -4.3795 C.3 1 noname -0.0071 18 C10 -3.2454 1.3855 -3.8131 C.3 1 noname 0.0899 19 C11 -0.8090 0.5183 -0.8262 C.3 1 noname 0.0216 20 C12 -0.2460 0.9560 -5.3907 C.3 1 noname -0.0561 21 C13 -2.7070 1.8062 0.1959 C.2 1 noname 0.0135 22 C14 -1.2443 1.5965 0.1747 C.3 1 noname 0.2704 23 C15 -5.0188 1.3102 -0.6781 C.3 1 noname -0.0334 24 C16 -1.0525 -2.0257 -6.6609 C.2 1 noname 0.1743 25 C17 -3.7555 3.3087 -1.4901 C.3 1 noname -0.0524 26 C18 0.1600 -3.5226 -3.7021 C.3 1 noname -0.0593 27 C19 -5.5900 1.7104 0.7225 C.3 1 noname 0.0111 28 C20 -3.2592 2.0980 1.4020 C.2 1 noname 0.0463 29 C21 -4.5879 2.3337 1.6003 C.2 1 noname 0.0993 30 C22 -1.2385 -1.0638 -7.7735 C.3 1 noname 0.1047 31 H1 -1.4640 -1.1682 -2.7964 H 1 noname 0.0313 32 H2 -0.8450 1.7537 -2.5778 H 1 noname 0.0342 33 H3 -3.4288 -0.3957 -5.0408 H 1 noname 0.0301 34 H4 -2.7835 0.9504 -5.8848 H 1 noname 0.0301 35 H5 0.7522 -1.4749 -2.3018 H 1 noname 0.0273 36 H6 1.3065 -0.3748 -3.5277 H 1 noname 0.0273 37 H7 -4.3327 1.4086 -3.9388 H 1 noname 0.0634 38 H8 1.1165 -2.1428 -5.0522 H 1 noname 0.0334 39 H9 -1.1829 -0.4579 -0.4963 H 1 noname 0.0335 40 H10 0.2876 0.4690 -0.8242 H 1 noname 0.0335 41 H11 -0.4907 1.2961 -6.4036 H 1 noname 0.0237 42 H12 -0.2901 1.8855 -4.8134 H 1 noname 0.0237 43 H13 0.7677 0.5951 -5.4543 H 1 noname 0.0237 44 H14 -5.7438 1.6192 -1.4320 H 1 noname 0.0281 45 H15 -5.0513 0.2298 -0.6698 H 1 noname 0.0281 46 H16 -4.2104 3.8909 -0.6882 H 1 noname 0.0240 47 H17 -4.4382 3.3901 -2.3432 H 1 noname 0.0240 48 H18 -2.8102 3.7789 -1.7591 H 1 noname 0.0240 49 H19 1.1011 -3.7461 -3.1948 H 1 noname 0.0234 50 H20 -0.6323 -3.5366 -2.9479 H 1 noname 0.0234 51 H21 -0.0324 -4.3033 -4.4335 H 1 noname 0.0234 52 H22 -2.1120 -3.3212 -4.9734 H 1 noname 0.2115 53 H23 -3.0256 2.8579 -5.0708 H 1 noname 0.2105 54 H24 -6.4486 2.3774 0.6319 H 1 noname 0.0350 55 H25 -5.9300 0.8104 1.2491 H 1 noname 0.0350 56 H26 -2.7044 2.1542 2.2263 H 1 noname 0.0661 57 H27 -1.4373 -0.0882 -7.4179 H 1 noname 0.0647 58 H28 -0.3906 -1.1143 -8.4566 H 1 noname 0.0647 59 H29 -2.4487 -0.6473 -9.2677 H 1 noname 0.2106 @BOND 1 12 1 1 2 2 22 1 3 3 22 1 4 13 4 1 5 4 52 1 6 18 5 1 7 5 53 1 8 6 24 2 9 7 30 1 10 7 59 1 11 8 29 2 12 9 10 1 13 9 13 1 14 9 14 1 15 9 20 1 16 10 11 1 17 10 15 1 18 10 31 1 19 11 12 1 20 11 19 1 21 11 32 1 22 12 16 1 23 12 18 1 24 13 17 1 25 13 24 1 26 14 18 1 27 14 33 1 28 14 34 1 29 15 17 1 30 15 35 1 31 15 36 1 32 16 21 1 33 16 23 1 34 16 25 1 35 17 26 1 36 17 38 1 37 18 37 1 38 19 22 1 39 19 39 1 40 19 40 1 41 20 41 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 28 2 46 23 27 1 47 23 44 1 48 23 45 1 49 24 30 1 50 25 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 26 51 1 56 27 29 1 57 27 54 1 58 27 55 1 59 28 29 1 60 28 56 1 61 30 57 1 62 30 58 1 @SUBSTRUCTURE 1 noname 1