@MOLECULE DB01254 59 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.5171 -1.3830 8.5631 Cl 1 noname -0.0752 2 C1 2.9214 -1.9026 8.7846 C.2 1 noname 0.0072 3 C2 1.8192 -1.8416 7.8687 C.2 1 noname 0.0018 4 C3 2.7806 -2.4633 10.0758 C.2 1 noname -0.0319 5 N1 2.1579 -1.2788 6.6324 N.3 1 noname -0.1277 6 C4 0.5469 -2.3827 8.3375 C.2 1 noname -0.0255 7 C5 1.5472 -2.9789 10.5039 C.2 1 noname -0.0555 8 C6 1.4432 -1.0000 5.4897 C.2 1 noname 0.1134 9 C7 0.4530 -2.9322 9.6378 C.2 1 noname -0.0585 10 C8 -0.7628 -2.5144 7.7023 C.3 1 noname 0.0067 11 O1 0.2123 -1.2017 5.4623 O.2 1 noname -0.2688 12 C9 1.9512 -0.4594 4.2866 C.2 1 noname 0.0675 13 S1 3.1791 0.7692 4.0041 S.3 1 noname -0.1455 14 C10 1.4013 -0.7024 3.0163 C.2 1 noname 0.0716 15 C11 2.8765 0.9047 2.2828 C.2 1 noname 0.1191 16 N2 1.8902 0.0306 1.9812 N.2 1 noname -0.2092 17 N3 3.5483 1.6684 1.4057 N.3 1 noname 0.0553 18 C12 3.0877 1.7513 0.1523 C.2 1 noname 0.0380 19 N4 2.0466 2.6178 -0.0682 N.2 1 noname -0.2701 20 C13 3.6251 0.9005 -0.8469 C.2 1 noname -0.0136 21 C14 1.4693 2.7894 -1.2869 C.2 1 noname 0.0507 22 C15 2.9941 1.0745 -2.1029 C.2 1 noname 0.0369 23 N5 1.9880 2.0002 -2.2722 N.2 1 noname -0.2710 24 C16 0.3851 3.7385 -1.5221 C.3 1 noname 0.0672 25 N6 3.3159 0.2939 -3.1707 N.3 1 noname -0.0941 26 C17 4.4493 0.6214 -4.0249 C.3 1 noname 0.0173 27 C18 2.3847 -0.7657 -3.4997 C.3 1 noname 0.0173 28 C19 4.1341 0.4211 -5.5439 C.3 1 noname 0.0116 29 C20 1.8809 -0.6164 -4.9693 C.3 1 noname 0.0116 30 N7 2.6582 0.3775 -5.7783 N.3 1 noname -0.2984 31 C21 2.3968 0.1596 -7.2001 C.3 1 noname 0.0216 32 C22 3.0087 1.3028 -8.0123 C.3 1 noname 0.0559 33 O2 2.7548 1.0911 -9.3933 O.3 1 noname -0.3949 34 H1 3.6354 -2.4985 10.7512 H 1 noname 0.0638 35 H2 3.1295 -1.0168 6.5462 H 1 noname 0.1375 36 H3 1.4403 -3.4112 11.4988 H 1 noname 0.0623 37 H4 -0.4984 -3.3348 9.9854 H 1 noname 0.0626 38 H5 -1.5327 -2.5919 8.4700 H 1 noname 0.0280 39 H6 -0.9553 -1.6393 7.0816 H 1 noname 0.0280 40 H7 -0.7771 -3.4104 7.0816 H 1 noname 0.0280 41 H8 0.6176 -1.4389 2.8388 H 1 noname 0.0857 42 H9 4.3807 2.1690 1.6824 H 1 noname 0.1381 43 H10 4.4336 0.1914 -0.6693 H 1 noname 0.0690 44 H11 -0.0093 4.0838 -0.5664 H 1 noname 0.0312 45 H12 0.7638 4.5898 -2.0878 H 1 noname 0.0312 46 H13 -0.4086 3.2506 -2.0878 H 1 noname 0.0312 47 H14 4.6196 1.6860 -3.8646 H 1 noname 0.0448 48 H15 5.2195 -0.1007 -3.7535 H 1 noname 0.0448 49 H16 2.9655 -1.6860 -3.4376 H 1 noname 0.0448 50 H17 1.5326 -0.6133 -2.8373 H 1 noname 0.0448 51 H18 4.4896 1.3080 -6.0684 H 1 noname 0.0444 52 H19 4.5062 -0.5641 -5.8250 H 1 noname 0.0444 53 H20 2.0540 -1.5757 -5.4570 H 1 noname 0.0444 54 H21 0.8718 -0.2080 -4.9127 H 1 noname 0.0444 55 H22 2.9283 -0.7541 -7.4665 H 1 noname 0.0454 56 H23 1.3147 0.2148 -7.3183 H 1 noname 0.0454 57 H24 2.4785 2.2202 -7.7564 H 1 noname 0.0576 58 H25 4.0921 1.2513 -7.9046 H 1 noname 0.0576 59 H26 2.7220 0.1484 -9.5718 H 1 noname 0.2100 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 12 13 1 14 12 14 2 15 13 15 1 16 14 16 1 17 15 17 1 18 15 16 2 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 25 1 27 22 23 1 28 25 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 30 1 33 29 30 1 34 30 31 1 35 31 32 1 36 32 33 1 37 4 34 1 38 5 35 1 39 7 36 1 40 9 37 1 41 10 38 1 42 10 39 1 43 10 40 1 44 14 41 1 45 17 42 1 46 20 43 1 47 24 44 1 48 24 45 1 49 24 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 31 55 1 59 31 56 1 60 32 57 1 61 32 58 1 62 33 59 1 @SUBSTRUCTURE 1 noname 1