@MOLECULE 125244 48 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.0904 -0.8846 3.6841 Cl 1 noname 0.0055 2 C1 2.8394 -0.7497 2.1785 C.2 1 noname 0.1114 3 N1 2.7187 0.3806 1.4690 N.2 1 noname -0.1903 4 N2 3.5551 -1.7729 1.6922 N.2 1 noname -0.2135 5 C2 3.3137 0.4877 0.2731 C.2 1 noname 0.1051 6 C3 4.1500 -1.6657 0.4963 C.2 1 noname 0.0750 7 N3 4.0293 -0.5354 -0.2132 N.2 1 noname -0.2179 8 N4 3.1929 1.6181 -0.4364 N.3 1 noname -0.0507 9 C4 4.9298 -2.7805 -0.0336 C.3 1 noname 0.0704 10 C5 2.0600 1.5302 -1.2712 C.3 1 noname 0.0314 11 C6 3.0458 2.7110 0.4422 C.3 1 noname 0.0314 12 C7 2.2124 0.3985 -2.1809 C.2 1 noname -0.0598 13 C8 4.2188 2.8020 1.3066 C.2 1 noname -0.0598 14 C9 1.2147 0.1102 -3.1047 C.2 1 noname -0.0434 15 C10 3.3553 -0.3906 -2.1232 C.2 1 noname -0.0434 16 C11 4.3020 3.8085 2.2617 C.2 1 noname -0.0434 17 C12 5.2525 1.8821 1.1745 C.2 1 noname -0.0434 18 C13 1.3598 -0.9673 -3.9708 C.2 1 noname -0.0285 19 C14 3.5004 -1.4680 -2.9893 C.2 1 noname -0.0285 20 C15 5.4188 3.8950 3.0847 C.2 1 noname -0.0285 21 C16 6.3693 1.9687 1.9975 C.2 1 noname -0.0285 22 C17 2.5026 -1.7564 -3.9131 C.2 1 noname 0.0000 23 C18 6.4525 2.9751 2.9526 C.2 1 noname 0.0000 24 O1 2.6435 -2.8028 -4.7543 O.3 1 noname -0.2774 25 O2 7.5372 3.0592 3.7519 O.3 1 noname -0.2774 26 C19 2.0963 -3.9684 -4.1556 C.3 1 noname 0.0423 27 C20 7.3209 2.2900 4.9257 C.3 1 noname 0.0423 28 H1 5.3377 -3.3636 0.7921 H 1 noname 0.0312 29 H2 4.2877 -3.4152 -0.6443 H 1 noname 0.0312 30 H3 5.7463 -2.3950 -0.6443 H 1 noname 0.0312 31 H4 1.2168 1.3103 -0.6165 H 1 noname 0.0486 32 H5 2.0581 2.4366 -1.8766 H 1 noname 0.0486 33 H6 3.0323 3.6036 -0.1832 H 1 noname 0.0486 34 H7 2.1910 2.4774 1.0769 H 1 noname 0.0486 35 H8 0.3185 0.7289 -3.1500 H 1 noname 0.0626 36 H9 4.1377 -0.1645 -1.3988 H 1 noname 0.0626 37 H10 3.4915 4.5298 2.3653 H 1 noname 0.0626 38 H11 5.1872 1.0928 0.4256 H 1 noname 0.0626 39 H12 0.5773 -1.1934 -4.6953 H 1 noname 0.0650 40 H13 4.3965 -2.0868 -2.9441 H 1 noname 0.0650 41 H14 5.4841 4.6843 3.8336 H 1 noname 0.0650 42 H15 7.1799 1.2473 1.8939 H 1 noname 0.0650 43 H16 2.1405 -3.8744 -3.0706 H 1 noname 0.0535 44 H17 1.0587 -4.0846 -4.4684 H 1 noname 0.0535 45 H18 2.6699 -4.8409 -4.4684 H 1 noname 0.0535 46 H19 7.3664 1.2294 4.6786 H 1 noname 0.0535 47 H20 8.0904 2.5251 5.6611 H 1 noname 0.0535 48 H21 6.3399 2.5251 5.3386 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 7 1 10 8 10 1 11 8 11 1 12 10 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 2 22 18 22 2 23 19 22 1 24 20 23 2 25 21 23 1 26 22 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 9 28 1 31 9 29 1 32 9 30 1 33 10 31 1 34 10 32 1 35 11 33 1 36 11 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 21 42 1 45 26 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 27 48 1 @SUBSTRUCTURE 1 noname 1