@MOLECULE 71314701 52 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.0394 2.4583 -1.4686 Cl 1 noname -0.0841 2 O1 0.3417 -4.0908 -5.3078 O.3 1 noname -0.3696 3 O2 1.1872 -4.1989 -8.8244 O.3 1 noname -0.2114 4 O3 2.3058 -4.5517 -6.9017 O.2 1 noname -0.2463 5 N1 -1.8851 -1.7326 0.0222 N.3 1 noname -0.2897 6 N2 -1.6946 -3.6574 -2.2660 N.3 1 noname -0.2984 7 C1 -1.8836 -1.2181 -1.4201 C.3 1 noname 0.0120 8 C2 -2.2310 -3.1848 0.1815 C.3 1 noname 0.0120 9 C3 -2.1564 -2.2708 -2.5521 C.3 1 noname 0.0112 10 C4 -1.4655 -4.0607 -0.8465 C.3 1 noname 0.0112 11 C5 -0.8123 -1.2338 0.9911 C.3 1 noname 0.0604 12 C6 -0.4967 -3.9443 -3.0536 C.3 1 noname 0.0219 13 C7 -0.4896 0.2370 0.7993 C.2 1 noname -0.0349 14 C8 -1.0080 -1.6158 2.5098 C.2 1 noname -0.0454 15 C9 -0.8218 -3.8121 -4.5428 C.3 1 noname 0.0601 16 C10 0.5482 0.6273 -0.1253 C.2 1 noname -0.0166 17 C11 -1.2503 1.2767 1.4687 C.2 1 noname -0.0469 18 C12 -0.0779 -1.2016 3.4561 C.2 1 noname -0.0510 19 C13 -2.1105 -2.3664 2.9012 C.2 1 noname -0.0510 20 C14 0.8397 2.0078 -0.3714 C.2 1 noname -0.0099 21 C15 -0.9542 2.6538 1.2589 C.2 1 noname -0.0484 22 C16 -0.2503 -1.5380 4.7937 C.2 1 noname -0.0589 23 C17 -2.2829 -2.7028 4.2388 C.2 1 noname -0.0589 24 C18 0.0871 2.9920 0.3374 C.2 1 noname -0.0266 25 C19 -1.3528 -2.2886 5.1851 C.2 1 noname -0.0612 26 C20 0.0400 -3.9681 -6.6899 C.3 1 noname 0.1324 27 C21 1.2362 -4.2547 -7.4764 C.2 1 noname 0.1484 28 H1 -2.5907 -0.3937 -1.5125 H 1 noname 0.0444 29 H2 -0.9013 -0.7682 -1.5645 H 1 noname 0.0444 30 H3 -3.3041 -3.3197 0.0460 H 1 noname 0.0444 31 H4 -1.9810 -3.5212 1.1877 H 1 noname 0.0444 32 H5 -3.2205 -2.2836 -2.7876 H 1 noname 0.0443 33 H6 -1.6613 -1.9134 -3.4551 H 1 noname 0.0443 34 H7 -1.7479 -5.1053 -0.7155 H 1 noname 0.0443 35 H8 -0.3980 -3.9430 -0.6598 H 1 noname 0.0443 36 H9 0.0775 -1.8187 0.7364 H 1 noname 0.0569 37 H10 -0.1587 -4.9592 -2.8442 H 1 noname 0.0454 38 H11 0.2898 -3.2376 -2.7893 H 1 noname 0.0454 39 H12 -1.6084 -4.5188 -4.8072 H 1 noname 0.0580 40 H13 -1.1598 -2.7972 -4.7522 H 1 noname 0.0580 41 H14 1.0830 -0.0924 -0.6116 H 1 noname 0.0641 42 H15 -2.0088 1.0167 2.0991 H 1 noname 0.0626 43 H16 0.7311 -0.6508 3.1689 H 1 noname 0.0626 44 H17 -2.7931 -2.6704 2.2068 H 1 noname 0.0626 45 H18 -1.4714 3.3809 1.7531 H 1 noname 0.0623 46 H19 0.4323 -1.2340 5.4881 H 1 noname 0.0622 47 H20 -3.0919 -3.2536 4.5260 H 1 noname 0.0622 48 H21 0.3004 3.9771 0.1807 H 1 noname 0.0638 49 H22 -1.4793 -2.5354 6.1666 H 1 noname 0.0622 50 H23 -0.7466 -4.6748 -6.9543 H 1 noname 0.0676 51 H24 -0.2980 -2.9532 -6.8993 H 1 noname 0.0676 52 H25 1.7732 -4.7732 -9.3602 H 1 noname 0.2213 @BOND 1 1 20 1 2 2 15 1 3 2 26 1 4 3 27 1 5 3 52 1 6 4 27 2 7 5 7 1 8 5 8 1 9 5 11 1 10 6 9 1 11 6 10 1 12 6 12 1 13 7 9 1 14 7 28 1 15 7 29 1 16 8 10 1 17 8 30 1 18 8 31 1 19 9 32 1 20 9 33 1 21 10 34 1 22 10 35 1 23 11 13 1 24 11 14 1 25 11 36 1 26 12 15 1 27 12 37 1 28 12 38 1 29 13 16 2 30 13 17 1 31 14 18 2 32 14 19 1 33 15 39 1 34 15 40 1 35 16 20 1 36 16 41 1 37 17 21 2 38 17 42 1 39 18 22 1 40 18 43 1 41 19 23 2 42 19 44 1 43 20 24 2 44 21 24 1 45 21 45 1 46 22 25 2 47 22 46 1 48 23 25 1 49 23 47 1 50 24 48 1 51 25 49 1 52 26 27 1 53 26 50 1 54 26 51 1 @SUBSTRUCTURE 1 noname 1