@MOLECULE 72941604 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 -5.8777 5.7890 2.0027 Cl 1 noname -0.0845 2 Cl2 4.7828 -3.5738 -4.0907 Cl 1 noname -0.0845 3 O1 -0.7646 1.5541 1.5533 O.3 1 noname -0.3364 4 O2 -0.2811 -0.1015 -1.7854 O.3 1 noname -0.3391 5 O3 -2.5881 0.1902 0.7071 O.3 1 noname -0.3397 6 O4 -1.0835 -2.4143 -1.4075 O.3 1 noname -0.3455 7 O5 -0.1593 2.4529 -1.9913 O.3 1 noname -0.3875 8 O6 -0.8819 4.9717 -0.9617 O.3 1 noname -0.3934 9 C1 -0.1959 1.4613 0.2236 C.3 1 noname 0.1258 10 C2 -0.3093 -0.0165 -0.3294 C.3 1 noname 0.1210 11 C3 -1.5510 -0.7363 0.3289 C.3 1 noname 0.1137 12 C4 -0.7406 2.5804 -0.7020 C.3 1 noname 0.1086 13 C5 -2.1205 -1.7893 -0.6378 C.3 1 noname 0.0793 14 C6 1.2622 1.9415 0.3816 C.3 1 noname -0.0303 15 C7 -2.1398 1.0977 1.7353 C.3 1 noname 0.1850 16 C8 -0.4536 -1.4565 -2.2946 C.3 1 noname 0.1843 17 C9 -0.3833 3.9471 -0.1143 C.3 1 noname 0.0721 18 C10 -3.0969 2.2988 1.8037 C.2 1 noname -0.0266 19 C11 0.8363 -1.9780 -2.7370 C.2 1 noname -0.0266 20 C12 -2.9402 3.2564 2.7990 C.2 1 noname -0.0307 21 C13 -4.1188 2.4273 0.8703 C.2 1 noname -0.0307 22 C14 1.5404 -1.3280 -3.7439 C.2 1 noname -0.0307 23 C15 1.3602 -3.1246 -2.1513 C.2 1 noname -0.0307 24 C16 -3.8055 4.3424 2.8609 C.2 1 noname -0.0215 25 C17 -4.9841 3.5133 0.9323 C.2 1 noname -0.0215 26 C18 2.7684 -1.8246 -4.1651 C.2 1 noname -0.0215 27 C19 2.5882 -3.6211 -2.5725 C.2 1 noname -0.0215 28 C20 -4.8275 4.4709 1.9276 C.2 1 noname -0.0114 29 C21 3.2924 -2.9711 -3.5794 C.2 1 noname -0.0114 30 H1 0.5488 -0.5892 0.0327 H 1 noname 0.0664 31 H2 -1.2327 -1.2985 1.2116 H 1 noname 0.0657 32 H3 -1.8240 2.4910 -0.7814 H 1 noname 0.0656 33 H4 -2.8367 -1.3161 -1.3095 H 1 noname 0.0596 34 H5 -2.6432 -2.5296 -0.0320 H 1 noname 0.0596 35 H6 1.7647 1.9016 -0.5848 H 1 noname 0.0262 36 H7 1.2691 2.9664 0.7526 H 1 noname 0.0262 37 H8 1.7828 1.2957 1.0887 H 1 noname 0.0262 38 H9 -2.2358 0.5993 2.6993 H 1 noname 0.0978 39 H10 -1.0771 -1.3516 -3.1825 H 1 noname 0.0978 40 H11 -0.8294 4.0450 0.8753 H 1 noname 0.0591 41 H12 0.7001 4.0365 -0.0349 H 1 noname 0.0591 42 H13 -0.5035 3.1600 -2.5761 H 1 noname 0.2106 43 H14 -2.1903 3.1621 3.4840 H 1 noname 0.0627 44 H15 -4.2337 1.7246 0.1400 H 1 noname 0.0627 45 H16 -0.6531 5.8471 -0.5854 H 1 noname 0.2101 46 H17 1.1559 -0.4867 -4.1737 H 1 noname 0.0627 47 H18 0.8435 -3.6016 -1.4125 H 1 noname 0.0627 48 H19 -3.6906 5.0451 3.5913 H 1 noname 0.0638 49 H20 -5.7340 3.6076 0.2473 H 1 noname 0.0638 50 H21 3.2851 -1.3476 -4.9040 H 1 noname 0.0638 51 H22 2.9727 -4.4625 -2.1428 H 1 noname 0.0638 @BOND 1 1 28 1 2 2 29 1 3 3 9 1 4 3 15 1 5 4 10 1 6 4 16 1 7 5 11 1 8 5 15 1 9 6 13 1 10 6 16 1 11 12 7 1 12 7 42 1 13 8 17 1 14 8 45 1 15 9 10 1 16 9 12 1 17 9 14 1 18 10 11 1 19 10 30 1 20 11 13 1 21 11 31 1 22 12 17 1 23 12 32 1 24 13 33 1 25 13 34 1 26 14 35 1 27 14 36 1 28 14 37 1 29 15 18 1 30 15 38 1 31 16 19 1 32 16 39 1 33 17 40 1 34 17 41 1 35 18 20 2 36 18 21 1 37 19 22 2 38 19 23 1 39 20 24 1 40 20 43 1 41 21 25 2 42 21 44 1 43 22 26 1 44 22 46 1 45 23 27 2 46 23 47 1 47 24 28 2 48 24 48 1 49 25 28 1 50 25 49 1 51 26 29 2 52 26 50 1 53 27 29 1 54 27 51 1 @SUBSTRUCTURE 1 noname 1