@MOLECULE 77050711 53 56 1 SMALL USER_CHARGES @ATOM 1 F1 2.1057 3.7357 1.7860 F 1 noname -0.1956 2 F2 1.2741 4.1827 -0.2384 F 1 noname -0.1956 3 F3 1.8599 5.8785 -1.3459 F 1 noname -0.1599 4 F4 4.4279 9.4563 0.3497 F 1 noname -0.1633 5 F5 2.5288 -9.1308 -1.3197 F 1 noname -0.1684 6 F6 0.5446 -8.9295 -0.3023 F 1 noname -0.1684 7 F7 0.7072 -8.6089 -2.5121 F 1 noname -0.1684 8 O1 3.5853 3.5722 -1.5221 O.3 1 noname -0.3768 9 O2 0.3834 -6.2487 -1.0594 O.3 1 noname -0.2682 10 N1 6.0824 2.9845 0.2633 N.3 1 noname 0.0616 11 N2 1.7774 1.5183 -1.0010 N.2 1 noname -0.2257 12 N3 6.7410 2.2419 -0.5655 N.2 1 noname -0.1645 13 N4 8.1449 3.4850 0.3416 N.2 1 noname -0.1177 14 N5 7.9852 2.5548 -0.5320 N.2 1 noname -0.0840 15 C1 3.5586 3.8500 -0.1188 C.3 1 noname 0.1796 16 C2 2.1718 3.4128 0.4552 C.3 1 noname 0.3231 17 C3 4.6591 2.8726 0.4657 C.3 1 noname 0.0177 18 C4 3.6746 5.3572 0.1170 C.2 1 noname 0.0105 19 C5 1.8143 2.0096 0.2769 C.2 1 noname 0.0320 20 C6 2.8449 6.3116 -0.6146 C.2 1 noname 0.0539 21 C7 4.6747 5.8962 1.0181 C.2 1 noname -0.0133 22 C8 1.6374 1.2162 1.4352 C.2 1 noname 0.0029 23 C9 3.1036 7.7227 -0.5363 C.2 1 noname 0.0463 24 C10 4.9473 7.2930 1.1007 C.2 1 noname -0.0076 25 C11 1.4001 -0.7111 -0.1729 C.2 1 noname -0.0050 26 C12 1.4350 -0.1499 1.1546 C.2 1 noname -0.0237 27 C13 6.9670 3.7592 0.8885 C.2 1 noname 0.0445 28 C14 4.1665 8.1825 0.3070 C.2 1 noname 0.0398 29 C15 1.5893 0.1998 -1.2652 C.2 1 noname 0.0135 30 C16 1.1420 -2.1403 -0.4060 C.2 1 noname -0.0498 31 C17 1.0915 -2.7057 -1.7524 C.2 1 noname -0.0331 32 C18 0.9108 -3.0619 0.7019 C.2 1 noname -0.0331 33 C19 0.8359 -4.0928 -1.9906 C.2 1 noname -0.0244 34 C20 0.6529 -4.4539 0.4979 C.2 1 noname -0.0244 35 C21 0.6232 -4.9365 -0.8514 C.2 1 noname 0.0052 36 C22 1.6132 -6.9585 -1.0719 C.3 1 noname 0.1490 37 C23 1.3414 -8.4455 -1.3077 C.3 1 noname 0.4120 38 H1 4.3495 1.8398 0.3060 H 1 noname 0.0527 39 H2 4.5687 3.1074 1.5263 H 1 noname 0.0527 40 H3 4.4515 3.8428 -1.8923 H 1 noname 0.2117 41 H4 5.2003 5.2550 1.6122 H 1 noname 0.0628 42 H5 1.6547 1.5963 2.3816 H 1 noname 0.0644 43 H6 2.5411 8.3846 -1.0711 H 1 noname 0.0684 44 H7 5.6827 7.6469 1.7125 H 1 noname 0.0653 45 H8 1.3045 -0.7837 1.9430 H 1 noname 0.0630 46 H9 6.7778 4.4274 1.6357 H 1 noname 0.1051 47 H10 1.5827 -0.1387 -2.2274 H 1 noname 0.0845 48 H11 1.2439 -2.0894 -2.5508 H 1 noname 0.0630 49 H12 0.9339 -2.7005 1.6554 H 1 noname 0.0630 50 H13 0.8061 -4.4687 -2.9383 H 1 noname 0.0650 51 H14 0.4954 -5.0819 1.2861 H 1 noname 0.0650 52 H15 2.1174 -6.8286 -0.1143 H 1 noname 0.0667 53 H16 2.2466 -6.5737 -1.8712 H 1 noname 0.0667 @BOND 1 1 16 1 2 2 16 1 3 3 20 1 4 4 28 1 5 5 37 1 6 6 37 1 7 7 37 1 8 15 8 1 9 8 40 1 10 9 35 1 11 9 36 1 12 10 12 1 13 10 17 1 14 10 27 1 15 11 19 2 16 11 29 1 17 12 14 2 18 13 14 1 19 13 27 2 20 15 16 1 21 15 17 1 22 15 18 1 23 16 19 1 24 17 38 1 25 17 39 1 26 18 20 2 27 18 21 1 28 19 22 1 29 20 23 1 30 21 24 2 31 21 41 1 32 22 26 2 33 22 42 1 34 23 28 2 35 23 43 1 36 24 28 1 37 24 44 1 38 25 26 1 39 25 29 2 40 25 30 1 41 26 45 1 42 27 46 1 43 29 47 1 44 30 31 2 45 30 32 1 46 31 33 1 47 31 48 1 48 32 34 2 49 32 49 1 50 33 35 2 51 33 50 1 52 34 35 1 53 34 51 1 54 36 37 1 55 36 52 1 56 36 53 1 @SUBSTRUCTURE 1 noname 1