@MOLECULE 57396865 51 52 1 SMALL USER_CHARGES @ATOM 1 F1 11.2747 -3.1926 -5.0695 F 1 noname -0.2484 2 O1 5.2471 -1.4651 -1.7468 O.3 1 noname -0.3765 3 O2 2.0970 -1.3400 0.0875 O.3 1 noname -0.2410 4 O3 8.1630 -3.0498 -3.2599 O.3 1 noname -0.3762 5 N1 -5.2652 7.6917 1.7678 N.3 1 noname -0.1480 6 N2 0.2537 0.0788 -0.3990 N.2 1 noname -0.2245 7 C1 4.1347 -1.9784 -1.0289 C.3 1 noname 0.0708 8 C2 6.1058 -2.5340 -2.1166 C.3 1 noname 0.0702 9 C3 3.2095 -0.8268 -0.6304 C.3 1 noname 0.0785 10 C4 7.3044 -1.9810 -2.8901 C.3 1 noname 0.0702 11 C5 -2.7158 4.6045 0.7961 C.2 1 noname -0.0765 12 C6 -0.4917 1.8231 1.1157 C.2 1 noname -0.0244 13 C7 -4.4360 6.6876 1.4518 C.2 1 noname -0.0346 14 C8 1.2807 -0.3239 0.4391 C.2 1 noname 0.0555 15 C9 -1.8742 3.5855 0.4753 C.2 1 noname -0.0507 16 C10 -3.2810 5.3814 -0.2084 C.2 1 noname -0.0532 17 C11 -3.0106 4.8692 2.1284 C.2 1 noname -0.0532 18 C12 -1.3333 2.8421 1.4365 C.2 1 noname -0.0395 19 C13 -4.1412 6.4229 0.1194 C.2 1 noname -0.0664 20 C14 -3.8708 5.9107 2.4563 C.2 1 noname -0.0664 21 C15 0.5609 1.4279 2.0005 C.2 1 noname -0.0233 22 C16 1.4604 0.3599 1.6885 C.2 1 noname 0.0062 23 C17 9.2755 -2.5365 -3.9779 C.3 1 noname 0.0752 24 C18 -0.6305 1.1087 -0.1217 C.2 1 noname 0.0130 25 C19 10.2007 -3.6881 -4.3763 C.3 1 noname 0.1128 26 C20 -4.5225 8.8775 1.9418 C.3 1 noname -0.0115 27 H1 3.5892 -2.6816 -1.6582 H 1 noname 0.0590 28 H2 4.4853 -2.4896 -0.1323 H 1 noname 0.0590 29 H3 5.5603 -3.2372 -2.7459 H 1 noname 0.0590 30 H4 6.4564 -3.0451 -1.2200 H 1 noname 0.0590 31 H5 2.8588 -0.3156 -1.5270 H 1 noname 0.0596 32 H6 3.7550 -0.1236 -0.0011 H 1 noname 0.0596 33 H7 6.9537 -1.4698 -3.7867 H 1 noname 0.0590 34 H8 7.8499 -1.2777 -2.2608 H 1 noname 0.0590 35 H9 -1.6642 3.3970 -0.4736 H 1 noname 0.0629 36 H10 -3.0647 5.1872 -1.1861 H 1 noname 0.0629 37 H11 -2.5958 4.2991 2.8655 H 1 noname 0.0629 38 H12 -1.5433 3.0306 2.3854 H 1 noname 0.0629 39 H13 -4.5560 6.9930 -0.6177 H 1 noname 0.0639 40 H14 -4.0871 6.1049 3.4339 H 1 noname 0.0639 41 H15 0.6741 1.9248 2.8841 H 1 noname 0.0630 42 H16 2.2048 0.0931 2.3327 H 1 noname 0.0667 43 H17 8.9248 -2.0253 -4.8744 H 1 noname 0.0593 44 H18 9.8210 -1.8333 -3.3486 H 1 noname 0.0593 45 H19 -1.3661 1.3546 -0.7841 H 1 noname 0.0846 46 H20 -5.9098 7.8157 1.0536 H 1 noname 0.1277 47 H21 9.6552 -4.3914 -5.0056 H 1 noname 0.0648 48 H22 10.5513 -4.1993 -3.4798 H 1 noname 0.0648 49 H23 -5.1970 9.6942 2.1988 H 1 noname 0.0395 50 H24 -3.9982 9.1168 1.0166 H 1 noname 0.0395 51 H25 -3.7983 8.7381 2.7443 H 1 noname 0.0395 @BOND 1 1 25 1 2 2 7 1 3 2 8 1 4 3 9 1 5 3 14 1 6 4 10 1 7 4 23 1 8 5 13 1 9 5 26 1 10 5 46 1 11 6 14 2 12 6 24 1 13 7 9 1 14 7 27 1 15 7 28 1 16 8 10 1 17 8 29 1 18 8 30 1 19 9 31 1 20 9 32 1 21 10 33 1 22 10 34 1 23 11 15 1 24 11 16 2 25 11 17 1 26 12 18 1 27 12 21 1 28 12 24 2 29 13 19 2 30 13 20 1 31 14 22 1 32 15 18 2 33 15 35 1 34 16 19 1 35 16 36 1 36 17 20 2 37 17 37 1 38 18 38 1 39 19 39 1 40 20 40 1 41 21 22 2 42 21 41 1 43 22 42 1 44 23 25 1 45 23 43 1 46 23 44 1 47 24 45 1 48 25 47 1 49 25 48 1 50 26 49 1 51 26 50 1 52 26 51 1 @SUBSTRUCTURE 1 noname 1