@MOLECULE 72941445 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 0.1617 -2.1972 0.2888 S 1 noname -0.0853 2 F1 6.4066 0.0997 0.0813 F 1 noname -0.1661 3 F2 6.2095 -0.7722 -1.9714 F 1 noname -0.1661 4 F3 6.7382 -2.0909 -0.2411 F 1 noname -0.1661 5 O1 -0.2010 -3.5568 -0.4934 O.2 1 noname -0.1992 6 O2 -0.1098 -2.3886 1.8622 O.2 1 noname -0.1992 7 O3 6.6056 3.7015 8.0474 O.3 1 noname -0.3949 8 N1 2.2671 3.1100 3.3584 N.3 1 noname -0.3006 9 N2 4.8006 3.6450 4.8341 N.3 1 noname -0.2984 10 N3 1.2126 0.5365 -0.5877 N.3 1 noname 0.0090 11 C1 2.6707 4.5374 3.6145 C.3 1 noname 0.0111 12 C2 3.0747 1.9659 3.9184 C.3 1 noname 0.0111 13 C3 2.2346 3.0325 1.8921 C.3 1 noname -0.0004 14 C4 4.0733 2.3569 5.0555 C.3 1 noname 0.0112 15 C5 4.1629 4.7422 4.0235 C.3 1 noname 0.0112 16 C6 1.2209 2.0360 1.2990 C.3 1 noname -0.0267 17 C7 1.6257 1.8701 -0.1809 C.3 1 noname 0.0094 18 C8 5.2420 4.1827 6.1200 C.3 1 noname 0.0216 19 C9 2.2051 -0.4819 -0.4707 C.2 1 noname 0.0480 20 C10 -0.1914 0.3355 -0.7851 C.2 1 noname 0.0374 21 C11 1.8502 -1.7786 0.0458 C.2 1 noname 0.0138 22 C12 -0.8176 -0.8751 -0.3242 C.2 1 noname 0.0102 23 C13 6.1768 3.1793 6.7985 C.3 1 noname 0.0559 24 C14 3.6201 -0.2564 -0.7208 C.2 1 noname -0.0026 25 C15 -1.0756 1.3653 -1.2977 C.2 1 noname -0.0363 26 C16 2.7973 -2.7788 0.4026 C.2 1 noname 0.0194 27 C17 -2.2264 -1.0747 -0.2893 C.2 1 noname 0.0087 28 C18 4.5899 -1.2498 -0.3920 C.2 1 noname 0.0190 29 C19 4.1685 -2.4857 0.1734 C.2 1 noname -0.0271 30 C20 -2.4916 1.1904 -1.2798 C.2 1 noname -0.0298 31 C21 -3.0437 -0.0195 -0.7737 C.2 1 noname -0.0613 32 C22 6.0077 -0.9995 -0.6345 C.3 1 noname 0.4161 33 H1 2.0224 4.9668 4.3783 H 1 noname 0.0443 34 H2 2.4939 5.1243 2.7132 H 1 noname 0.0443 35 H3 2.4015 1.1877 4.2778 H 1 noname 0.0443 36 H4 3.6624 1.5807 3.0852 H 1 noname 0.0443 37 H5 2.0523 4.0249 1.4798 H 1 noname 0.0431 38 H6 3.2223 2.7438 1.5328 H 1 noname 0.0431 39 H7 4.2685 5.6909 4.5497 H 1 noname 0.0443 40 H8 4.6913 4.7364 3.0702 H 1 noname 0.0443 41 H9 3.5427 2.3981 6.0068 H 1 noname 0.0443 42 H10 4.7934 1.5582 5.2333 H 1 noname 0.0443 43 H11 0.2184 2.4602 1.3561 H 1 noname 0.0293 44 H12 1.2578 1.0609 1.7848 H 1 noname 0.0293 45 H13 1.1045 2.6122 -0.7856 H 1 noname 0.0439 46 H14 2.7138 1.9249 -0.2155 H 1 noname 0.0439 47 H15 4.3752 4.3597 6.7567 H 1 noname 0.0454 48 H16 5.7721 5.1214 5.9586 H 1 noname 0.0454 49 H17 5.6468 2.2406 6.9598 H 1 noname 0.0576 50 H18 7.0437 3.0023 6.1618 H 1 noname 0.0576 51 H19 3.9232 0.6241 -1.1370 H 1 noname 0.0646 52 H20 -0.6796 2.2259 -1.6759 H 1 noname 0.0639 53 H21 2.5042 -3.6686 0.8059 H 1 noname 0.0639 54 H22 -2.6319 -1.9395 0.0687 H 1 noname 0.0639 55 H23 4.8716 -3.1818 0.4214 H 1 noname 0.0629 56 H24 -3.1042 1.9279 -1.6277 H 1 noname 0.0623 57 H25 -4.0573 -0.1321 -0.7583 H 1 noname 0.0623 58 H26 7.2043 3.0589 8.4820 H 1 noname 0.2100 @BOND 1 1 5 2 2 1 6 2 3 1 21 1 4 1 22 1 5 2 32 1 6 3 32 1 7 4 32 1 8 7 23 1 9 7 58 1 10 8 11 1 11 8 12 1 12 8 13 1 13 9 14 1 14 9 15 1 15 9 18 1 16 10 17 1 17 10 19 1 18 10 20 1 19 11 15 1 20 11 33 1 21 11 34 1 22 12 14 1 23 12 35 1 24 12 36 1 25 13 16 1 26 13 37 1 27 13 38 1 28 14 41 1 29 14 42 1 30 15 39 1 31 15 40 1 32 16 17 1 33 16 43 1 34 16 44 1 35 17 45 1 36 17 46 1 37 18 23 1 38 18 47 1 39 18 48 1 40 19 21 2 41 19 24 1 42 20 22 1 43 20 25 2 44 21 26 1 45 22 27 2 46 23 49 1 47 23 50 1 48 24 28 2 49 24 51 1 50 25 30 1 51 25 52 1 52 26 29 2 53 26 53 1 54 27 31 1 55 27 54 1 56 28 29 1 57 28 32 1 58 29 55 1 59 30 31 2 60 30 56 1 61 31 57 1 @SUBSTRUCTURE 1 noname 1