@MOLECULE 92145762 46 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.1740 4.3331 1.4872 Cl 1 noname -0.0677 2 Cl2 -3.4526 -0.5324 0.9864 Cl 1 noname -0.0826 3 O1 3.2121 -1.8633 1.1600 O.3 1 noname -0.3866 4 N1 2.0503 -3.0980 -1.1368 N.3 1 noname -0.3111 5 N2 1.3864 2.8139 1.1557 N.2 1 noname -0.2272 6 C1 1.9179 -1.6253 -0.9588 C.3 1 noname 0.0371 7 C2 2.8249 -0.7302 -1.8945 C.3 1 noname -0.0348 8 C3 3.4348 -1.5281 -3.0737 C.3 1 noname -0.0505 9 C4 1.9976 -1.3652 0.5830 C.3 1 noname 0.0951 10 C5 4.0858 -2.8603 -2.6115 C.3 1 noname -0.0406 11 C6 3.4197 -3.6097 -1.4323 C.3 1 noname -0.0044 12 C7 1.7124 0.0635 0.8882 C.2 1 noname -0.0070 13 C8 0.3985 0.6170 0.9831 C.2 1 noname 0.0192 14 C9 2.8280 0.9250 0.9708 C.2 1 noname -0.0049 15 C10 0.2590 2.0488 1.1421 C.2 1 noname 0.0454 16 C11 2.6763 2.3259 1.0668 C.2 1 noname 0.0187 17 C12 -0.7872 -0.1918 0.9127 C.2 1 noname -0.0021 18 C13 -1.0263 2.6649 1.2840 C.2 1 noname 0.0386 19 C14 3.8284 3.1867 1.0865 C.2 1 noname -0.0301 20 C15 -2.0598 0.4172 1.0524 C.2 1 noname 0.0009 21 C16 -2.1732 1.8263 1.2483 C.2 1 noname 0.0151 22 C17 3.7567 4.3748 1.8943 C.2 1 noname -0.0348 23 C18 5.0583 2.8964 0.3616 C.2 1 noname -0.0348 24 C19 4.8769 5.2525 2.0031 C.2 1 noname -0.0534 25 C20 6.1811 3.7683 0.4638 C.2 1 noname -0.0534 26 C21 6.0689 4.9311 1.2869 C.2 1 noname -0.0525 27 H1 0.9050 -1.3666 -1.2855 H 1 noname 0.0495 28 H2 2.2367 0.1008 -2.2837 H 1 noname 0.0283 29 H3 3.6601 -0.3863 -1.2843 H 1 noname 0.0283 30 H4 2.6588 -1.7390 -3.8095 H 1 noname 0.0267 31 H5 4.1637 -0.9167 -3.6057 H 1 noname 0.0267 32 H6 1.2493 -1.9842 1.0668 H 1 noname 0.0668 33 H7 4.1795 -3.5337 -3.4634 H 1 noname 0.0279 34 H8 5.0975 -2.6404 -2.2706 H 1 noname 0.0279 35 H9 3.3683 -4.6742 -1.6610 H 1 noname 0.0428 36 H10 4.0274 -3.4109 -0.5496 H 1 noname 0.0428 37 H11 1.6786 -3.5754 -0.3132 H 1 noname 0.1226 38 H12 3.7666 0.5258 0.9610 H 1 noname 0.0649 39 H13 3.2165 -1.6781 2.1223 H 1 noname 0.2109 40 H14 -0.7136 -1.1981 0.7632 H 1 noname 0.0645 41 H15 -3.0978 2.2407 1.3652 H 1 noname 0.0654 42 H16 2.8952 4.5926 2.3951 H 1 noname 0.0629 43 H17 5.1164 2.0629 -0.2234 H 1 noname 0.0629 44 H18 4.8267 6.0918 2.5806 H 1 noname 0.0622 45 H19 7.0452 3.5668 -0.0392 H 1 noname 0.0622 46 H20 6.8717 5.5554 1.3655 H 1 noname 0.0622 @BOND 1 1 18 1 2 2 20 1 3 9 3 1 4 3 39 1 5 4 6 1 6 4 11 1 7 4 37 1 8 5 15 1 9 5 16 2 10 6 7 1 11 6 9 1 12 6 27 1 13 7 8 1 14 7 28 1 15 7 29 1 16 8 10 1 17 8 30 1 18 8 31 1 19 9 12 1 20 9 32 1 21 10 11 1 22 10 33 1 23 10 34 1 24 11 35 1 25 11 36 1 26 12 13 1 27 12 14 2 28 13 15 2 29 13 17 1 30 14 16 1 31 14 38 1 32 15 18 1 33 16 19 1 34 17 20 2 35 17 40 1 36 18 21 2 37 19 22 2 38 19 23 1 39 20 21 1 40 21 41 1 41 22 24 1 42 22 42 1 43 23 25 2 44 23 43 1 45 24 26 2 46 24 44 1 47 25 26 1 48 25 45 1 49 26 46 1 @SUBSTRUCTURE 1 noname 1