@MOLECULE 71587147 53 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.0788 0.3767 4.9133 Cl 1 noname -0.0844 2 Cl2 -2.5493 -2.7794 -2.4057 Cl 1 noname -0.0769 3 O1 1.1081 -2.2828 -2.3153 O.3 1 noname -0.1775 4 O2 1.1561 0.0621 -2.5955 O.2 1 noname -0.2462 5 O3 1.5197 -4.2559 -0.7259 O.2 1 noname -0.2570 6 N1 1.1742 -0.1725 -5.4195 N.3 1 noname -0.2914 7 N2 -0.5688 0.0378 -7.8591 N.3 1 noname -0.3037 8 N3 -0.6575 -1.6133 -0.9236 N.2 1 noname -0.2290 9 N4 0.6726 -3.2006 1.1841 N.3 1 noname -0.1226 10 C1 1.6836 -0.6298 -6.7438 C.3 1 noname 0.0116 11 C2 -0.1976 0.4693 -5.3521 C.3 1 noname 0.0116 12 C3 -0.7727 0.9853 -6.7071 C.3 1 noname 0.0108 13 C4 0.6032 -0.9067 -7.8381 C.3 1 noname 0.0108 14 C5 1.3509 -1.3721 -4.5724 C.3 1 noname 0.0852 15 C6 -0.5669 0.7889 -9.1134 C.3 1 noname -0.0132 16 C7 1.1980 -1.0873 -3.0850 C.2 1 noname 0.1575 17 C8 0.7031 -1.9651 -0.9724 C.3 1 noname 0.2312 18 C9 -1.4684 -1.2982 0.0312 C.2 1 noname 0.0211 19 C10 -1.0325 -1.3542 1.4072 C.2 1 noname 0.0045 20 C11 -0.0813 -2.3578 1.9122 C.2 1 noname 0.0060 21 C12 1.0105 -3.2472 -0.1913 C.2 1 noname 0.1568 22 C13 -2.8064 -0.9601 -0.4196 C.2 1 noname 0.0018 23 C14 -1.5955 -0.4799 2.4030 C.2 1 noname 0.0048 24 C15 0.1530 -2.5625 3.2975 C.2 1 noname -0.0181 25 C16 -1.3617 -0.6551 3.7876 C.2 1 noname -0.0058 26 C17 -0.5122 -1.7152 4.2178 C.2 1 noname -0.0128 27 C18 -3.4409 -1.6404 -1.5375 C.2 1 noname 0.0105 28 C19 -3.6071 0.0463 0.2493 C.2 1 noname -0.0269 29 C20 -4.7869 -1.3819 -1.9275 C.2 1 noname -0.0210 30 C21 -4.9571 0.3321 -0.0856 C.2 1 noname -0.0515 31 C22 -5.5171 -0.4173 -1.1687 C.2 1 noname -0.0448 32 H1 -0.9031 -0.2279 -4.8999 H 1 noname 0.0444 33 H2 -0.1802 1.2714 -4.6144 H 1 noname 0.0444 34 H3 2.3002 -1.5185 -6.6088 H 1 noname 0.0444 35 H4 2.2472 0.2131 -7.1440 H 1 noname 0.0444 36 H5 -1.8361 1.1959 -6.5938 H 1 noname 0.0443 37 H6 -0.2418 1.9006 -6.9685 H 1 noname 0.0443 38 H7 0.2428 -1.9309 -7.7419 H 1 noname 0.0443 39 H8 1.1044 -0.8648 -8.8051 H 1 noname 0.0443 40 H9 0.6342 -2.1369 -4.8715 H 1 noname 0.0539 41 H10 2.3251 -1.8334 -4.7349 H 1 noname 0.0539 42 H11 -0.4193 0.1029 -9.9475 H 1 noname 0.0394 43 H12 -1.5209 1.3031 -9.2304 H 1 noname 0.0394 44 H13 0.2407 1.5207 -9.0975 H 1 noname 0.0394 45 H14 1.2962 -1.1438 -0.5519 H 1 noname 0.0972 46 H15 1.0631 -3.9202 1.7043 H 1 noname 0.1372 47 H16 -2.1850 0.2950 2.0989 H 1 noname 0.0645 48 H17 0.7817 -3.2978 3.6207 H 1 noname 0.0640 49 H18 -0.3792 -1.8686 5.2174 H 1 noname 0.0638 50 H19 -3.1758 0.5800 1.0041 H 1 noname 0.0630 51 H20 -5.2122 -1.8668 -2.7177 H 1 noname 0.0638 52 H21 -5.4988 1.0340 0.4188 H 1 noname 0.0622 53 H22 -6.4937 -0.2529 -1.4127 H 1 noname 0.0623 @BOND 1 1 25 1 2 2 27 1 3 3 16 1 4 3 17 1 5 4 16 2 6 5 21 2 7 6 10 1 8 6 11 1 9 6 14 1 10 7 12 1 11 7 13 1 12 7 15 1 13 8 17 1 14 8 18 2 15 9 20 1 16 9 21 1 17 9 46 1 18 10 13 1 19 10 34 1 20 10 35 1 21 11 12 1 22 11 32 1 23 11 33 1 24 12 36 1 25 12 37 1 26 13 38 1 27 13 39 1 28 14 16 1 29 14 40 1 30 14 41 1 31 15 42 1 32 15 43 1 33 15 44 1 34 17 21 1 35 17 45 1 36 18 19 1 37 18 22 1 38 19 20 2 39 19 23 1 40 20 24 1 41 22 27 1 42 22 28 2 43 23 25 2 44 23 47 1 45 24 26 2 46 24 48 1 47 25 26 1 48 26 49 1 49 27 29 2 50 28 30 1 51 28 50 1 52 29 31 1 53 29 51 1 54 30 31 2 55 30 52 1 56 31 53 1 @SUBSTRUCTURE 1 noname 1