@MOLECULE 72710754 47 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.4645 -4.2774 -3.6281 Cl 1 noname -0.0846 2 O1 -2.3929 -0.8438 0.4963 O.3 1 noname -0.2547 3 O2 -0.9493 2.2797 -2.5483 O.3 1 noname -0.2009 4 O3 -3.0415 0.6470 -2.5235 O.2 1 noname -0.2763 5 O4 0.2844 2.2811 -0.6868 O.2 1 noname -0.2478 6 N1 -0.1074 -0.2900 1.0206 N.3 1 noname 0.0056 7 C1 0.0559 -1.7303 1.2686 C.3 1 noname 0.0351 8 C2 -1.3123 -0.0070 0.3465 C.2 1 noname -0.0048 9 C3 1.0125 0.5777 1.2809 C.2 1 noname -0.0357 10 C4 -1.5270 0.8132 -0.7118 C.2 1 noname 0.1411 11 C5 0.3780 -2.5044 0.0040 C.2 1 noname -0.0442 12 C6 2.3593 0.4598 0.7560 C.2 1 noname -0.0537 13 C7 -3.1514 -0.8696 -0.7334 C.3 1 noname 0.1181 14 C8 -2.6327 0.3166 -1.3826 C.2 1 noname 0.1684 15 C9 0.7796 1.7311 2.0846 C.2 1 noname -0.0577 16 C10 3.3350 1.4662 1.0421 C.2 1 noname -0.0675 17 C11 2.8347 -0.5774 -0.2005 C.3 1 noname 0.0022 18 C12 1.0182 -3.7618 0.0848 C.2 1 noname -0.0424 19 C13 0.3330 -1.9191 -1.2978 C.2 1 noname -0.0424 20 C14 -0.7139 1.8064 -1.2789 C.2 1 noname 0.1379 21 C15 1.7545 2.7309 2.3436 C.2 1 noname -0.0710 22 C16 3.0543 2.6132 1.8263 C.2 1 noname -0.0834 23 C17 1.6715 -4.3316 -1.0297 C.2 1 noname -0.0247 24 C18 0.9853 -2.4631 -2.3974 C.2 1 noname -0.0247 25 C19 1.6653 -3.6752 -2.2736 C.2 1 noname -0.0123 26 C20 -0.1290 3.1764 -3.3158 C.3 1 noname 0.0539 27 C21 0.3259 2.4699 -4.5977 C.3 1 noname -0.0409 28 H1 -0.8182 -2.1560 1.7806 H 1 noname 0.0490 29 H2 0.8702 -1.9140 1.9776 H 1 noname 0.0490 30 H3 -4.2346 -0.8269 -0.5779 H 1 noname 0.0659 31 H4 -2.9393 -1.7538 -1.3498 H 1 noname 0.0659 32 H5 -0.1484 1.8784 2.4623 H 1 noname 0.0639 33 H6 4.2724 1.4103 0.6346 H 1 noname 0.0625 34 H7 2.9642 -1.5820 0.2027 H 1 noname 0.0280 35 H8 2.1644 -0.6142 -1.0593 H 1 noname 0.0280 36 H9 3.8400 -0.2893 -0.5079 H 1 noname 0.0280 37 H10 1.0826 -4.2494 0.9790 H 1 noname 0.0626 38 H11 -0.0344 -1.0084 -1.4912 H 1 noname 0.0626 39 H12 1.5143 3.5733 2.8872 H 1 noname 0.0623 40 H13 3.7572 3.3615 2.0117 H 1 noname 0.0622 41 H14 2.1904 -5.1932 -0.9285 H 1 noname 0.0638 42 H15 1.0395 -1.9040 -3.2565 H 1 noname 0.0638 43 H16 -0.7057 4.0642 -3.5753 H 1 noname 0.0570 44 H17 0.7470 3.4598 -2.7323 H 1 noname 0.0570 45 H18 0.9486 3.1458 -5.1837 H 1 noname 0.0254 46 H19 -0.5472 2.1811 -5.1828 H 1 noname 0.0254 47 H20 0.8999 1.5803 -4.3382 H 1 noname 0.0254 @BOND 1 1 25 1 2 2 8 1 3 2 13 1 4 3 20 1 5 3 26 1 6 4 14 2 7 5 20 2 8 6 7 1 9 6 8 1 10 6 9 1 11 7 11 1 12 7 28 1 13 7 29 1 14 8 10 2 15 9 12 1 16 9 15 2 17 10 14 1 18 10 20 1 19 11 18 2 20 11 19 1 21 12 16 2 22 12 17 1 23 13 14 1 24 13 30 1 25 13 31 1 26 15 21 1 27 15 32 1 28 16 22 1 29 16 33 1 30 17 34 1 31 17 35 1 32 17 36 1 33 18 23 1 34 18 37 1 35 19 24 2 36 19 38 1 37 21 22 2 38 21 39 1 39 22 40 1 40 23 25 2 41 23 41 1 42 24 25 1 43 24 42 1 44 26 27 1 45 26 43 1 46 26 44 1 47 27 45 1 48 27 46 1 49 27 47 1 @SUBSTRUCTURE 1 noname 1