@MOLECULE 76956969 78 80 1 SMALL USER_CHARGES @ATOM 1 F1 -2.1642 1.3618 12.1661 F 1 noname -0.1636 2 O1 -3.1556 -4.4065 0.1608 O.3 1 noname -0.1988 3 O2 -4.0904 -6.3744 0.5498 O.2 1 noname -0.2533 4 O3 0.2676 -0.3241 6.6413 O.2 1 noname -0.2978 5 N1 -2.0358 -1.1995 2.1845 N.3 1 noname -0.3030 6 C1 -2.3918 -3.2071 -0.1335 C.3 1 noname 0.1053 7 C2 -1.1264 -3.1354 0.8131 C.3 1 noname -0.0061 8 C3 -3.5391 -2.1799 0.2482 C.3 1 noname -0.0061 9 C4 -1.3583 -2.5438 2.2416 C.3 1 noname 0.0013 10 C5 -3.1643 -1.0016 1.2122 C.3 1 noname 0.0013 11 C6 -1.9563 -3.0606 -1.5897 C.2 1 noname -0.0407 12 C7 -2.5421 -0.7904 3.5061 C.3 1 noname -0.0014 13 C8 -1.4383 -0.2328 4.4107 C.3 1 noname -0.0331 14 C9 -1.4135 -4.1032 -2.3784 C.2 1 noname -0.0479 15 C10 -1.9976 -1.8051 -2.2507 C.2 1 noname -0.0479 16 C11 -3.0373 -5.7817 0.1840 C.2 1 noname 0.1432 17 C12 -1.9456 -0.2491 5.8491 C.3 1 noname 0.0120 18 C13 -1.9553 -6.6827 -0.2700 C.3 1 noname 0.0337 19 C14 -0.5898 -6.5361 0.4043 C.3 1 noname -0.0439 20 C15 -1.2019 -3.9656 -3.7692 C.2 1 noname -0.0581 21 C16 -1.6963 -1.6162 -3.6248 C.2 1 noname -0.0581 22 C17 0.3876 -7.5476 -0.1978 C.3 1 noname -0.0528 23 C18 -1.3312 -2.7164 -4.4070 C.2 1 noname -0.0610 24 C19 1.7531 -7.4009 0.4766 C.3 1 noname -0.0533 25 C20 -0.9359 -0.0934 6.9201 C.2 1 noname 0.0921 26 C21 2.7305 -8.4124 -0.1255 C.3 1 noname -0.0533 27 C22 4.0960 -8.2658 0.5488 C.3 1 noname -0.0533 28 C23 5.0734 -9.2773 -0.0533 C.3 1 noname -0.0535 29 C24 -1.2853 0.2779 8.2572 C.2 1 noname -0.0220 30 C25 6.4389 -9.1307 0.6211 C.3 1 noname -0.0561 31 C26 -0.2664 0.3906 9.2392 C.2 1 noname -0.0020 32 C27 -2.6204 0.5524 8.6659 C.2 1 noname -0.0020 33 C28 7.4163 -10.1422 0.0190 C.3 1 noname -0.0654 34 C29 -0.5623 0.7572 10.5620 C.2 1 noname 0.0043 35 C30 -2.9193 0.9193 9.9887 C.2 1 noname 0.0043 36 C31 -1.8895 1.0217 10.9386 C.2 1 noname 0.0407 37 H1 -0.6797 -4.1260 0.8982 H 1 noname 0.0313 38 H2 -0.4407 -2.4437 0.3237 H 1 noname 0.0313 39 H3 -4.3931 -2.7230 0.6530 H 1 noname 0.0313 40 H4 -3.9354 -1.7535 -0.6734 H 1 noname 0.0313 41 H5 -4.0544 -0.6752 1.7502 H 1 noname 0.0431 42 H6 -2.8703 -0.1363 0.6182 H 1 noname 0.0431 43 H7 -1.9677 -3.2333 2.8259 H 1 noname 0.0431 44 H8 -0.4340 -2.4826 2.8160 H 1 noname 0.0431 45 H9 -3.3222 -0.0396 3.3798 H 1 noname 0.0430 46 H10 -3.0049 -1.6396 4.0088 H 1 noname 0.0430 47 H11 -1.2111 0.7920 4.1171 H 1 noname 0.0284 48 H12 -0.5350 -0.8412 4.3644 H 1 noname 0.0284 49 H13 -1.1261 -4.9671 -1.9676 H 1 noname 0.0626 50 H14 -2.2299 -0.9651 -1.7114 H 1 noname 0.0626 51 H15 -2.7220 0.5064 5.9691 H 1 noname 0.0350 52 H16 -2.4392 -1.1990 6.0545 H 1 noname 0.0350 53 H17 -2.2887 -7.7177 -0.1943 H 1 noname 0.0372 54 H18 -1.7457 -6.4581 -1.3158 H 1 noname 0.0372 55 H19 -0.6910 -6.7208 1.4738 H 1 noname 0.0272 56 H20 -0.2121 -5.5262 0.2442 H 1 noname 0.0272 57 H21 -0.9067 -4.7738 -4.3403 H 1 noname 0.0622 58 H22 -1.7400 -0.6703 -4.0161 H 1 noname 0.0622 59 H23 0.0098 -8.5574 -0.0377 H 1 noname 0.0267 60 H24 0.4887 -7.3628 -1.2672 H 1 noname 0.0267 61 H25 -1.1343 -2.5773 -5.4114 H 1 noname 0.0622 62 H26 1.6519 -7.5857 1.5460 H 1 noname 0.0266 63 H27 2.1308 -6.3911 0.3165 H 1 noname 0.0266 64 H28 2.3527 -9.4223 0.0346 H 1 noname 0.0266 65 H29 2.8316 -8.2276 -1.1950 H 1 noname 0.0266 66 H30 3.9948 -8.4506 1.6183 H 1 noname 0.0266 67 H31 4.4737 -7.2559 0.3887 H 1 noname 0.0266 68 H32 4.6956 -10.2871 0.1068 H 1 noname 0.0266 69 H33 5.1745 -9.0925 -1.1227 H 1 noname 0.0266 70 H34 6.3377 -9.3155 1.6905 H 1 noname 0.0264 71 H35 6.8166 -8.1208 0.4610 H 1 noname 0.0264 72 H36 0.7132 0.2070 9.0032 H 1 noname 0.0631 73 H37 -3.4007 0.4916 8.0073 H 1 noname 0.0631 74 H38 8.3891 -10.0377 0.4994 H 1 noname 0.0230 75 H39 7.0385 -11.1520 0.1791 H 1 noname 0.0230 76 H40 7.5174 -9.9574 -1.0505 H 1 noname 0.0230 77 H41 0.1940 0.8298 11.2450 H 1 noname 0.0653 78 H42 -3.8881 1.1109 10.2536 H 1 noname 0.0653 @BOND 1 1 36 1 2 2 6 1 3 2 16 1 4 3 16 2 5 4 25 2 6 5 9 1 7 5 10 1 8 5 12 1 9 6 7 1 10 6 8 1 11 6 11 1 12 7 9 1 13 7 37 1 14 7 38 1 15 8 10 1 16 8 39 1 17 8 40 1 18 9 43 1 19 9 44 1 20 10 41 1 21 10 42 1 22 11 14 2 23 11 15 1 24 12 13 1 25 12 45 1 26 12 46 1 27 13 17 1 28 13 47 1 29 13 48 1 30 14 20 1 31 14 49 1 32 15 21 2 33 15 50 1 34 16 18 1 35 17 25 1 36 17 51 1 37 17 52 1 38 18 19 1 39 18 53 1 40 18 54 1 41 19 22 1 42 19 55 1 43 19 56 1 44 20 23 2 45 20 57 1 46 21 23 1 47 21 58 1 48 22 24 1 49 22 59 1 50 22 60 1 51 23 61 1 52 24 26 1 53 24 62 1 54 24 63 1 55 25 29 1 56 26 27 1 57 26 64 1 58 26 65 1 59 27 28 1 60 27 66 1 61 27 67 1 62 28 30 1 63 28 68 1 64 28 69 1 65 29 31 2 66 29 32 1 67 30 33 1 68 30 70 1 69 30 71 1 70 31 34 1 71 31 72 1 72 32 35 2 73 32 73 1 74 33 74 1 75 33 75 1 76 33 76 1 77 34 36 2 78 34 77 1 79 35 36 1 80 35 78 1 @SUBSTRUCTURE 1 noname 1