@MOLECULE 73169092 55 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.8521 -6.1796 3.4773 Cl 1 noname -0.0629 2 Cl2 -5.0048 -9.4381 -0.6936 Cl 1 noname -0.0629 3 S1 -4.5466 6.5051 -3.5501 S 1 noname 0.0475 4 F1 -0.1779 -6.1840 -1.1681 F 1 noname -0.1673 5 F2 -0.4235 -4.8357 -2.9449 F 1 noname -0.1673 6 F3 -1.4423 -6.7694 -2.9077 F 1 noname -0.1673 7 F4 -4.9922 -8.5355 2.1273 F 1 noname -0.1499 8 O1 -1.8860 2.5552 1.2686 O.3 1 noname -0.3627 9 O2 -5.4661 5.6841 -0.6981 O.2 1 noname -0.2890 10 O3 -3.2241 -4.6105 -2.4040 O.3 1 noname -0.1838 11 O4 -4.7855 5.0055 -4.0743 O.2 1 noname -0.1907 12 O5 -3.6182 7.2663 -4.6164 O.2 1 noname -0.1907 13 N1 -3.6372 4.3510 -0.5827 N.3 1 noname -0.0600 14 N2 -3.3346 -3.3400 -2.2997 N.2 1 noname -0.1960 15 C1 -2.6888 2.6677 0.0695 C.3 1 noname 0.1202 16 C2 -2.3239 3.8614 -0.8326 C.3 1 noname 0.0407 17 C3 -4.0804 3.3095 0.2787 C.3 1 noname 0.0407 18 C4 -2.7142 1.3412 -0.5480 C.2 1 noname -0.0152 19 C5 -1.9009 0.5189 0.2045 C.2 1 noname -0.0195 20 C6 -1.2492 1.2602 1.2699 C.3 1 noname 0.0735 21 C7 -4.2796 5.4609 -1.0407 C.2 1 noname 0.0524 22 C8 -3.4352 0.8480 -1.6566 C.2 1 noname -0.0343 23 C9 -1.7981 -0.8441 -0.0679 C.2 1 noname -0.0155 24 C10 -2.5611 -1.3953 -1.1524 C.2 1 noname -0.0252 25 C11 -3.3630 -0.5280 -1.9324 C.2 1 noname -0.0266 26 C12 -3.6187 6.4090 -1.9673 C.3 1 noname 0.1305 27 C13 -2.5756 -2.7555 -1.4452 C.2 1 noname 0.0482 28 C14 -2.2851 -5.0312 -1.3799 C.3 1 noname 0.2237 29 C15 -1.7929 -3.7084 -0.7795 C.3 1 noname 0.0378 30 C16 -2.9985 -5.9662 -0.4408 C.2 1 noname -0.0218 31 C17 -1.0704 -5.7123 -2.1017 C.3 1 noname 0.4244 32 C18 -6.1473 7.3977 -3.3082 C.3 1 noname 0.0464 33 C19 -3.6221 -7.1414 -0.9365 C.2 1 noname 0.0014 34 C20 -3.0842 -5.7385 0.9625 C.2 1 noname 0.0014 35 C21 -3.7794 -6.5832 1.8288 C.2 1 noname 0.0487 36 C22 -4.2890 -8.0250 -0.0869 C.2 1 noname 0.0487 37 C23 -4.3772 -7.7407 1.3003 C.2 1 noname 0.0794 38 H1 -2.1664 3.5835 -1.8782 H 1 noname 0.0469 39 H2 -1.5506 4.5257 -0.4340 H 1 noname 0.0469 40 H3 -4.8969 2.7288 -0.1566 H 1 noname 0.0469 41 H4 -4.2809 3.6595 1.2912 H 1 noname 0.0469 42 H5 -1.4068 0.7631 2.2286 H 1 noname 0.0618 43 H6 -0.1771 1.3404 1.0705 H 1 noname 0.0618 44 H7 -4.0137 1.4440 -2.2407 H 1 noname 0.0626 45 H8 -1.1870 -1.4126 0.5284 H 1 noname 0.0633 46 H9 -3.9008 -0.9055 -2.7113 H 1 noname 0.0629 47 H10 -3.5747 7.3972 -1.5124 H 1 noname 0.0560 48 H11 -2.5971 6.0925 -2.1788 H 1 noname 0.0560 49 H12 -1.9572 -3.5535 0.2478 H 1 noname 0.0371 50 H13 -0.7471 -3.4918 -0.9976 H 1 noname 0.0371 51 H14 -6.9760 6.7144 -3.4934 H 1 noname 0.0426 52 H15 -6.2048 7.7698 -2.2853 H 1 noname 0.0426 53 H16 -6.2048 8.2354 -4.0032 H 1 noname 0.0426 54 H17 -3.5881 -7.3701 -1.9544 H 1 noname 0.0643 55 H18 -2.6497 -4.9833 1.4379 H 1 noname 0.0643 @BOND 1 1 35 1 2 2 36 1 3 3 11 2 4 3 12 2 5 3 26 1 6 3 32 1 7 4 31 1 8 5 31 1 9 6 31 1 10 7 37 1 11 8 15 1 12 8 20 1 13 9 21 2 14 10 14 1 15 10 28 1 16 13 16 1 17 13 17 1 18 13 21 1 19 14 27 2 20 15 16 1 21 15 17 1 22 15 18 1 23 16 38 1 24 16 39 1 25 17 40 1 26 17 41 1 27 18 19 2 28 18 22 1 29 19 20 1 30 19 23 1 31 20 42 1 32 20 43 1 33 21 26 1 34 22 25 2 35 22 44 1 36 23 24 2 37 23 45 1 38 24 25 1 39 24 27 1 40 25 46 1 41 26 47 1 42 26 48 1 43 27 29 1 44 28 29 1 45 28 30 1 46 28 31 1 47 29 49 1 48 29 50 1 49 30 33 2 50 30 34 1 51 32 51 1 52 32 52 1 53 32 53 1 54 33 36 1 55 33 54 1 56 34 35 2 57 34 55 1 58 35 37 1 59 36 37 2 @SUBSTRUCTURE 1 noname 1