@MOLECULE 86278168 31 31 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5247 0.5167 -0.6628 Cl 1 noname -0.0591 2 Cl2 2.0609 -0.3362 1.6528 Cl 1 noname -0.0591 3 O1 2.1010 -1.6591 -0.5867 O.3 1 noname -0.2436 4 O2 5.0409 -1.1480 1.4600 O.3 1 noname -0.2003 5 O3 4.1918 -2.8734 0.2877 O.2 1 noname -0.2320 6 C1 -0.1855 -1.6661 1.0236 C.3 1 noname 0.0202 7 C2 -0.1107 -0.8868 -0.2088 C.2 1 noname -0.0310 8 C3 1.0464 -0.9130 -0.9786 C.2 1 noname -0.0048 9 C4 -0.7305 -3.0614 0.7123 C.3 1 noname -0.0586 10 C5 -1.1160 -0.9646 2.0149 C.3 1 noname -0.0586 11 C6 -1.1966 -0.1186 -0.6123 C.2 1 noname -0.0562 12 C7 1.1176 -0.1711 -2.1518 C.2 1 noname -0.0335 13 C8 0.0317 0.5971 -2.5553 C.2 1 noname -0.0569 14 C9 -1.1254 0.6233 -1.7855 C.2 1 noname -0.0757 15 C10 0.1064 1.3764 -3.7877 C.3 1 noname -0.0016 16 C11 2.9524 -0.8783 0.2391 C.3 1 noname 0.3101 17 C12 4.0930 -1.6852 0.6629 C.2 1 noname 0.1685 18 H1 0.8099 -1.7536 1.4590 H 1 noname 0.0347 19 H2 -0.7863 -3.6433 1.6323 H 1 noname 0.0236 20 H3 -0.0676 -3.5612 0.0060 H 1 noname 0.0236 21 H4 -1.7259 -2.9739 0.2768 H 1 noname 0.0236 22 H5 -1.1718 -1.5464 2.9350 H 1 noname 0.0236 23 H6 -0.7277 0.0295 2.2367 H 1 noname 0.0236 24 H7 -2.1114 -0.8770 1.5795 H 1 noname 0.0236 25 H8 -2.0457 -0.0993 -0.0474 H 1 noname 0.0626 26 H9 1.9666 -0.1903 -2.7167 H 1 noname 0.0653 27 H10 -1.9223 1.1871 -2.0816 H 1 noname 0.0625 28 H11 0.2836 0.7079 -4.6301 H 1 noname 0.0279 29 H12 -0.8324 1.9095 -3.9380 H 1 noname 0.0279 30 H13 0.9239 2.0937 -3.7149 H 1 noname 0.0279 31 H14 5.9665 -1.4647 1.4027 H 1 noname 0.2215 @BOND 1 1 16 1 2 2 16 1 3 3 8 1 4 3 16 1 5 4 17 1 6 4 31 1 7 5 17 2 8 6 7 1 9 6 9 1 10 6 10 1 11 6 18 1 12 7 8 2 13 7 11 1 14 8 12 1 15 9 19 1 16 9 20 1 17 9 21 1 18 10 22 1 19 10 23 1 20 10 24 1 21 11 14 2 22 11 25 1 23 12 13 2 24 12 26 1 25 13 14 1 26 13 15 1 27 14 27 1 28 15 28 1 29 15 29 1 30 15 30 1 31 16 17 1 @SUBSTRUCTURE 1 noname 1