@MOLECULE 91800134 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.7406 -3.4921 5.0104 Cl 1 noname -0.0844 2 O1 0.9447 -0.5172 -4.1451 O.3 1 noname -0.3331 3 O2 1.0698 -2.2050 -2.5609 O.3 1 noname -0.3158 4 O3 2.0936 2.3990 -1.3309 O.3 1 noname -0.3873 5 O4 0.1174 0.3646 -0.6783 O.3 1 noname -0.3849 6 O5 2.2745 2.5862 -4.3507 O.3 1 noname -0.3869 7 O6 3.4037 -1.9022 -4.8916 O.3 1 noname -0.2098 8 O7 4.1840 -0.4833 -3.3263 O.2 1 noname -0.2442 9 O8 1.7602 -4.8705 -2.2221 O.2 1 noname -0.2571 10 N1 -0.5708 -2.6826 -1.0311 N.2 1 noname -0.2311 11 N2 1.2075 -4.8104 0.0832 N.3 1 noname -0.1227 12 C1 1.4641 1.5689 -2.2959 C.3 1 noname 0.1139 13 C2 1.1311 0.1974 -1.6586 C.3 1 noname 0.1335 14 C3 2.3891 1.4261 -3.5399 C.3 1 noname 0.1186 15 C4 0.6410 -0.8344 -2.7534 C.3 1 noname 0.1900 16 C5 2.2064 0.1633 -4.4170 C.3 1 noname 0.1743 17 C6 3.3157 -0.7565 -4.1829 C.2 1 noname 0.1515 18 C7 0.7960 -2.8065 -1.2903 C.3 1 noname 0.2254 19 C8 1.3081 -4.2518 -1.2346 C.2 1 noname 0.1565 20 C9 -1.2103 -2.9446 0.0443 C.2 1 noname 0.0124 21 C10 -0.6730 -3.5098 1.1632 C.2 1 noname 0.0044 22 C11 0.4432 -4.4207 1.1567 C.2 1 noname 0.0054 23 C12 -2.5341 -2.6344 0.0753 C.2 1 noname -0.0298 24 C13 -1.3731 -3.1913 2.3709 C.2 1 noname 0.0042 25 C14 0.8391 -5.0675 2.3617 C.2 1 noname -0.0182 26 C15 -0.9512 -3.8344 3.5593 C.2 1 noname -0.0059 27 C16 0.1305 -4.7679 3.5532 C.2 1 noname -0.0133 28 C17 -3.0150 -1.5652 -0.6715 C.2 1 noname -0.0345 29 C18 -3.4061 -3.3865 0.8537 C.2 1 noname -0.0345 30 C19 -4.3680 -1.2482 -0.6399 C.2 1 noname -0.0532 31 C20 -4.7591 -3.0695 0.8853 C.2 1 noname -0.0532 32 C21 -5.2401 -2.0003 0.1385 C.2 1 noname -0.0523 33 H1 0.5332 2.0423 -2.6077 H 1 noname 0.0658 34 H2 2.0560 -0.1953 -1.2360 H 1 noname 0.0682 35 H3 3.4097 1.3624 -3.1625 H 1 noname 0.0662 36 H4 -0.4471 -0.8067 -2.6969 H 1 noname 0.0952 37 H5 2.2765 0.4228 -5.4734 H 1 noname 0.0743 38 H6 1.3780 -2.2687 -0.5386 H 1 noname 0.0968 39 H7 2.3044 3.2669 -1.7342 H 1 noname 0.2106 40 H8 0.4330 0.9796 0.0164 H 1 noname 0.2108 41 H9 2.5424 3.3741 -3.8332 H 1 noname 0.2107 42 H10 1.7678 -5.5862 0.2415 H 1 noname 0.1372 43 H11 3.8241 -2.6932 -4.4941 H 1 noname 0.2214 44 H12 -2.1465 -2.5263 2.3748 H 1 noname 0.0645 45 H13 1.6140 -5.7307 2.3679 H 1 noname 0.0640 46 H14 0.3985 -5.2280 4.4232 H 1 noname 0.0638 47 H15 -2.3751 -1.0133 -1.2428 H 1 noname 0.0629 48 H16 -3.0532 -4.1711 1.4017 H 1 noname 0.0629 49 H17 -4.7209 -0.4637 -1.1879 H 1 noname 0.0622 50 H18 -5.3990 -3.6214 1.4565 H 1 noname 0.0622 51 H19 -6.2329 -1.7677 0.1617 H 1 noname 0.0622 @BOND 1 1 26 1 2 2 15 1 3 2 16 1 4 15 3 1 5 18 3 1 6 12 4 1 7 4 39 1 8 13 5 1 9 5 40 1 10 14 6 1 11 6 41 1 12 7 17 1 13 7 43 1 14 8 17 2 15 9 19 2 16 10 18 1 17 10 20 2 18 11 19 1 19 11 22 1 20 11 42 1 21 12 13 1 22 12 14 1 23 12 33 1 24 13 15 1 25 13 34 1 26 14 16 1 27 14 35 1 28 15 36 1 29 16 17 1 30 16 37 1 31 18 19 1 32 18 38 1 33 20 21 1 34 20 23 1 35 21 22 2 36 21 24 1 37 22 25 1 38 23 28 2 39 23 29 1 40 24 26 2 41 24 44 1 42 25 27 2 43 25 45 1 44 26 27 1 45 27 46 1 46 28 30 1 47 28 47 1 48 29 31 2 49 29 48 1 50 30 32 2 51 30 49 1 52 31 32 1 53 31 50 1 54 32 51 1 @SUBSTRUCTURE 1 noname 1