@MOLECULE 119025911 58 60 1 SMALL USER_CHARGES @ATOM 1 F1 -11.5551 6.1889 -2.6432 F 1 noname -0.2508 2 O1 -0.8844 0.5210 2.3595 O.3 1 noname -0.3926 3 O2 -7.8953 5.2175 0.2699 O.3 1 noname -0.2648 4 O3 -7.4652 2.5408 0.6127 O.3 1 noname -0.2680 5 N1 -1.5336 4.3219 0.7570 N.3 1 noname -0.2954 6 C1 -0.4340 2.9399 2.5341 C.3 1 noname -0.0021 7 C2 -2.5555 3.2640 0.3809 C.3 1 noname 0.0377 8 C3 -0.9005 1.7431 1.6347 C.3 1 noname 0.0600 9 C4 -0.9973 4.3425 2.1416 C.3 1 noname 0.0041 10 C5 -2.3221 1.8772 1.0978 C.3 1 noname -0.0068 11 C6 1.1024 3.0148 2.5496 C.3 1 noname -0.0444 12 C7 -1.6895 5.6729 0.1524 C.3 1 noname 0.0029 13 C8 -3.9728 3.7651 0.4293 C.2 1 noname -0.0510 14 C9 -3.1487 6.2106 0.1085 C.3 1 noname 0.0155 15 C10 -4.2246 5.1916 0.2574 C.2 1 noname -0.0491 16 C11 1.6709 1.7099 3.1109 C.3 1 noname -0.0467 17 C12 -5.0958 2.8642 0.5400 C.2 1 noname -0.0140 18 C13 -5.5613 5.6952 0.2047 C.2 1 noname -0.0212 19 C14 3.1990 1.7844 3.1263 C.3 1 noname -0.0627 20 C15 1.1561 1.5008 4.5364 C.3 1 noname -0.0627 21 C16 -6.4116 3.3765 0.4937 C.2 1 noname 0.0209 22 C17 -6.6259 4.7612 0.3230 C.2 1 noname 0.0249 23 C18 -8.3439 5.2131 -1.0774 C.3 1 noname 0.0560 24 C19 -7.8165 2.4143 1.9828 C.3 1 noname 0.0424 25 C20 -9.7826 5.7302 -1.1376 C.3 1 noname -0.0004 26 C21 -10.2659 5.7256 -2.5892 C.3 1 noname 0.0917 27 H1 -0.7493 2.7393 3.5632 H 1 noname 0.0342 28 H2 -2.3855 3.0642 -0.6837 H 1 noname 0.0519 29 H3 -0.2997 1.6325 0.7317 H 1 noname 0.0604 30 H4 -1.7909 4.6223 2.8345 H 1 noname 0.0434 31 H5 -0.2521 5.1293 2.2594 H 1 noname 0.0434 32 H6 -3.0320 1.7680 1.9178 H 1 noname 0.0312 33 H7 -2.5499 1.0559 0.4183 H 1 noname 0.0312 34 H8 1.4192 3.8484 3.1763 H 1 noname 0.0273 35 H9 1.4691 3.1638 1.5340 H 1 noname 0.0273 36 H10 -1.2727 5.6706 -0.8547 H 1 noname 0.0434 37 H11 -1.0922 6.3879 0.7183 H 1 noname 0.0434 38 H12 -3.3025 6.7691 -0.8148 H 1 noname 0.0329 39 H13 -3.3094 6.9285 0.9128 H 1 noname 0.0329 40 H14 1.3541 0.8763 2.4842 H 1 noname 0.0297 41 H15 -4.9397 1.8623 0.6512 H 1 noname 0.0654 42 H16 -1.1794 -0.2089 1.7758 H 1 noname 0.2104 43 H17 -5.7449 6.6915 0.0862 H 1 noname 0.0654 44 H18 3.6041 0.8548 3.5262 H 1 noname 0.0233 45 H19 1.5611 0.5712 4.9363 H 1 noname 0.0233 46 H20 0.0674 1.4477 4.5254 H 1 noname 0.0233 47 H21 1.4729 2.3345 5.1631 H 1 noname 0.0233 48 H22 3.5159 2.6181 3.7530 H 1 noname 0.0233 49 H23 3.5658 1.9334 2.1108 H 1 noname 0.0233 50 H24 -8.3064 4.1968 -1.4696 H 1 noname 0.0572 51 H25 -7.7007 5.8577 -1.6765 H 1 noname 0.0572 52 H26 -8.6671 1.7396 2.0789 H 1 noname 0.0535 53 H27 -8.0824 3.3933 2.3816 H 1 noname 0.0535 54 H28 -6.9697 2.0130 2.5395 H 1 noname 0.0535 55 H29 -10.4257 5.0856 -0.5384 H 1 noname 0.0317 56 H30 -9.8201 6.7465 -0.7454 H 1 noname 0.0317 57 H31 -10.2284 4.7092 -2.9814 H 1 noname 0.0624 58 H32 -9.6228 6.3702 -3.1884 H 1 noname 0.0624 @BOND 1 1 26 1 2 8 2 1 3 2 42 1 4 3 22 1 5 3 23 1 6 4 21 1 7 4 24 1 8 5 7 1 9 5 9 1 10 5 12 1 11 6 8 1 12 6 9 1 13 6 11 1 14 6 27 1 15 7 10 1 16 7 13 1 17 7 28 1 18 8 10 1 19 8 29 1 20 9 30 1 21 9 31 1 22 10 32 1 23 10 33 1 24 11 16 1 25 11 34 1 26 11 35 1 27 12 14 1 28 12 36 1 29 12 37 1 30 13 15 1 31 13 17 2 32 14 15 1 33 14 38 1 34 14 39 1 35 15 18 2 36 16 19 1 37 16 20 1 38 16 40 1 39 17 21 1 40 17 41 1 41 18 22 1 42 18 43 1 43 19 44 1 44 19 48 1 45 19 49 1 46 20 45 1 47 20 46 1 48 20 47 1 49 21 22 2 50 23 25 1 51 23 50 1 52 23 51 1 53 24 52 1 54 24 53 1 55 24 54 1 56 25 26 1 57 25 55 1 58 25 56 1 59 26 57 1 60 26 58 1 @SUBSTRUCTURE 1 noname 1