@MOLECULE 56944705 52 54 1 SMALL USER_CHARGES @ATOM 1 F1 2.1489 0.6848 -3.7140 F 1 noname -0.2030 2 F2 0.8280 1.4645 -2.0831 F 1 noname -0.2030 3 F3 5.6289 -3.0662 -3.9859 F 1 noname -0.1661 4 F4 4.0304 -4.5131 -4.5889 F 1 noname -0.1661 5 F5 6.1286 -5.2291 -4.2769 F 1 noname -0.1661 6 O1 2.7214 -3.3336 0.2074 O.3 1 noname -0.1814 7 O2 4.4829 0.3039 -0.8479 O.2 1 noname -0.2883 8 O3 10.0360 -2.5249 -2.1727 O.3 1 noname -0.2192 9 O4 10.8956 -0.5714 -1.4533 O.2 1 noname -0.2599 10 N1 4.1556 -0.9129 1.0083 N.3 1 noname -0.0669 11 N2 1.1410 -2.5893 -1.4284 N.3 1 noname 0.0358 12 N3 0.9554 -1.5000 -2.0995 N.2 1 noname -0.2632 13 C1 5.2732 -0.3184 1.6293 C.3 1 noname 0.0367 14 C2 6.5285 -0.6057 0.8031 C.2 1 noname -0.0219 15 C3 2.7106 -1.1421 -0.8490 C.2 1 noname 0.0946 16 C4 2.2124 -2.4169 -0.6431 C.2 1 noname 0.0401 17 C5 3.8123 -0.5560 -0.2368 C.2 1 noname 0.0476 18 C6 1.8746 -0.5771 -1.7962 C.2 1 noname 0.0915 19 C7 5.4362 -0.8715 2.9706 C.3 1 noname -0.0451 20 C8 7.2698 0.4458 0.2768 C.2 1 noname -0.0331 21 C9 6.9276 -1.9181 0.5788 C.2 1 noname -0.0331 22 C10 1.9764 0.7673 -2.3564 C.3 1 noname 0.2824 23 C11 0.3529 -3.7557 -1.5091 C.3 1 noname -0.0172 24 C12 8.4103 0.1848 -0.4738 C.2 1 noname -0.0033 25 C13 8.0681 -2.1791 -0.1718 C.2 1 noname -0.0033 26 C14 8.8094 -1.1277 -0.6981 C.2 1 noname -0.0024 27 C15 3.6420 -4.0823 -0.4363 C.2 1 noname 0.0144 28 C16 3.9248 -3.8369 -1.7750 C.2 1 noname 0.0124 29 C17 4.8726 -4.6079 -2.4377 C.2 1 noname 0.0017 30 C18 4.3070 -5.0987 0.2395 C.2 1 noname -0.0190 31 C19 5.5377 -5.6243 -1.7619 C.2 1 noname -0.0316 32 C20 5.2549 -5.8697 -0.4233 C.2 1 noname -0.0404 33 C21 9.9498 -1.3887 -1.4487 C.2 1 noname 0.0834 34 C22 5.1697 -4.3501 -3.8438 C.3 1 noname 0.4162 35 H1 5.1212 0.7589 1.6965 H 1 noname 0.0517 36 H2 3.6353 -1.5802 1.4825 H 1 noname 0.1320 37 H3 6.3002 -0.4119 3.4506 H 1 noname 0.0250 38 H4 4.5419 -0.6669 3.5591 H 1 noname 0.0250 39 H5 5.5883 -1.9488 2.9033 H 1 noname 0.0250 40 H6 6.9770 1.4089 0.4413 H 1 noname 0.0626 41 H7 6.3836 -2.6897 0.9650 H 1 noname 0.0626 42 H8 2.8284 1.2822 -1.9125 H 1 noname 0.1108 43 H9 -0.6746 -3.5198 -1.2323 H 1 noname 0.0454 44 H10 0.3756 -4.1397 -2.5289 H 1 noname 0.0454 45 H11 0.7487 -4.5094 -0.8283 H 1 noname 0.0454 46 H12 8.9543 0.9563 -0.8600 H 1 noname 0.0631 47 H13 8.3609 -3.1422 -0.3363 H 1 noname 0.0631 48 H14 3.4367 -3.0911 -2.2709 H 1 noname 0.0656 49 H15 4.0995 -5.2788 1.2218 H 1 noname 0.0650 50 H16 6.2332 -6.1900 -2.2482 H 1 noname 0.0628 51 H17 5.7429 -6.6155 0.0727 H 1 noname 0.0623 52 H18 10.9099 -2.9382 -2.3337 H 1 noname 0.2216 @BOND 1 1 22 1 2 2 22 1 3 3 34 1 4 4 34 1 5 5 34 1 6 6 16 1 7 6 27 1 8 7 17 2 9 8 33 1 10 8 52 1 11 9 33 2 12 13 10 1 13 10 17 1 14 10 36 1 15 11 12 1 16 11 16 1 17 11 23 1 18 12 18 2 19 13 14 1 20 13 19 1 21 13 35 1 22 14 20 2 23 14 21 1 24 15 16 2 25 15 17 1 26 15 18 1 27 18 22 1 28 19 37 1 29 19 38 1 30 19 39 1 31 20 24 1 32 20 40 1 33 21 25 2 34 21 41 1 35 22 42 1 36 23 43 1 37 23 44 1 38 23 45 1 39 24 26 2 40 24 46 1 41 25 26 1 42 25 47 1 43 26 33 1 44 27 28 1 45 27 30 2 46 28 29 2 47 28 48 1 48 29 31 1 49 29 34 1 50 30 32 1 51 30 49 1 52 31 32 2 53 31 50 1 54 32 51 1 @SUBSTRUCTURE 1 noname 1