@MOLECULE 119025633 55 56 1 SMALL USER_CHARGES @ATOM 1 F1 0.9589 -5.3054 -4.7530 F 1 noname -0.2509 2 O1 4.2582 2.8409 1.6823 O.3 1 noname -0.2044 3 O2 5.5376 3.7434 0.0633 O.2 1 noname -0.2478 4 O3 0.4834 4.3158 0.3800 O.2 1 noname -0.2820 5 N1 2.2609 3.2353 -0.4603 N.3 1 noname -0.0571 6 N2 -0.0965 -0.1212 0.2299 N.3 1 noname 0.0104 7 N3 0.7772 0.7944 -0.0727 N.2 1 noname -0.2529 8 C1 3.5991 4.9810 -1.2691 C.3 1 noname -0.0128 9 C2 3.1814 4.2355 -0.0853 C.3 1 noname 0.1053 10 C3 2.3765 5.6312 -1.9199 C.3 1 noname -0.0581 11 C4 4.5979 6.0662 -0.8622 C.3 1 noname -0.0581 12 C5 4.2605 4.0269 -2.2656 C.3 1 noname -0.0581 13 C6 4.4039 3.5853 0.5656 C.2 1 noname 0.1485 14 C7 0.0567 -1.5073 0.0217 C.3 1 noname -0.0212 15 C8 0.3409 2.0381 0.2254 C.2 1 noname 0.0703 16 C9 1.0236 3.2367 0.0542 C.2 1 noname 0.0540 17 C10 0.2534 -1.7801 -1.4709 C.3 1 noname -0.0353 18 C11 -1.1643 0.4744 0.7718 C.2 1 noname -0.0430 19 C12 -0.9310 1.8612 0.7375 C.2 1 noname 0.0230 20 C13 0.4197 -3.2841 -1.6969 C.3 1 noname -0.0492 21 C14 0.6164 -3.5569 -3.1895 C.3 1 noname -0.0245 22 C15 -2.3463 -0.0828 1.3296 C.2 1 noname -0.0322 23 C16 -1.8997 2.8007 1.1830 C.2 1 noname -0.0222 24 C17 -3.3343 0.8499 1.7753 C.2 1 noname -0.0488 25 C18 -3.1171 2.2634 1.6964 C.2 1 noname -0.0508 26 C19 0.7827 -5.0610 -3.4155 C.3 1 noname 0.0895 27 C20 5.1476 1.7640 1.9388 C.3 1 noname 0.0454 28 H1 2.7102 4.9152 0.6247 H 1 noname 0.0583 29 H2 4.9097 6.6228 -1.7460 H 1 noname 0.0236 30 H3 4.1267 6.7460 -0.1522 H 1 noname 0.0236 31 H4 4.5723 4.5835 -3.1494 H 1 noname 0.0236 32 H5 3.5489 3.2537 -2.5555 H 1 noname 0.0236 33 H6 5.1314 3.5637 -1.8019 H 1 noname 0.0236 34 H7 2.6884 6.1878 -2.8037 H 1 noname 0.0236 35 H8 1.6650 4.8580 -2.2098 H 1 noname 0.0236 36 H9 1.9053 6.3109 -1.2100 H 1 noname 0.0236 37 H10 5.4688 5.6031 -0.3985 H 1 noname 0.0236 38 H11 2.5234 2.5464 -1.0906 H 1 noname 0.1323 39 H12 -0.8345 -2.0280 0.3718 H 1 noname 0.0490 40 H13 0.9263 -1.8637 0.5738 H 1 noname 0.0490 41 H14 -0.6161 -1.4236 -2.0231 H 1 noname 0.0283 42 H15 1.1447 -1.2593 -1.8211 H 1 noname 0.0283 43 H16 -0.4716 -3.8049 -1.3468 H 1 noname 0.0268 44 H17 1.2893 -3.6406 -1.1447 H 1 noname 0.0268 45 H18 -0.2532 -3.2005 -3.7417 H 1 noname 0.0293 46 H19 1.5076 -3.0362 -3.5397 H 1 noname 0.0293 47 H20 -2.4824 -1.0906 1.4077 H 1 noname 0.0643 48 H21 -1.7332 3.8061 1.1381 H 1 noname 0.0630 49 H22 -4.2131 0.5009 2.1578 H 1 noname 0.0623 50 H23 -3.8485 2.8993 2.0142 H 1 noname 0.0622 51 H24 -0.1086 -5.5817 -3.0653 H 1 noname 0.0623 52 H25 1.6522 -5.4174 -2.8633 H 1 noname 0.0623 53 H26 4.5829 0.8338 2.0026 H 1 noname 0.0536 54 H27 5.6677 1.9387 2.8806 H 1 noname 0.0536 55 H28 5.8748 1.6928 1.1299 H 1 noname 0.0536 @BOND 1 1 26 1 2 2 13 1 3 2 27 1 4 3 13 2 5 4 16 2 6 9 5 1 7 5 16 1 8 5 38 1 9 6 7 1 10 6 14 1 11 6 18 1 12 7 15 2 13 8 9 1 14 8 10 1 15 8 11 1 16 8 12 1 17 9 13 1 18 9 28 1 19 10 34 1 20 10 35 1 21 10 36 1 22 11 29 1 23 11 30 1 24 11 37 1 25 12 31 1 26 12 32 1 27 12 33 1 28 14 17 1 29 14 39 1 30 14 40 1 31 15 16 1 32 15 19 1 33 17 20 1 34 17 41 1 35 17 42 1 36 18 19 1 37 18 22 2 38 19 23 2 39 20 21 1 40 20 43 1 41 20 44 1 42 21 26 1 43 21 45 1 44 21 46 1 45 22 24 1 46 22 47 1 47 23 25 1 48 23 48 1 49 24 25 2 50 24 49 1 51 25 50 1 52 26 51 1 53 26 52 1 54 27 53 1 55 27 54 1 56 27 55 1 @SUBSTRUCTURE 1 noname 1