@MOLECULE 76972374 47 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.7722 -1.6745 -0.0736 Cl 1 noname -0.0817 2 O1 0.1752 2.1346 -0.1374 O.3 1 noname -0.2009 3 O2 -2.1574 -1.4254 0.1410 O.3 1 noname -0.2677 4 O3 1.5653 4.5503 0.3793 O.3 1 noname -0.3935 5 O4 -1.9208 1.1647 0.4687 O.2 1 noname -0.2545 6 O5 -2.0038 -3.9759 -0.1936 O.2 1 noname -0.2926 7 O6 0.1951 -6.9802 3.0082 O.3 1 noname -0.2138 8 O7 0.0660 -8.2957 1.1846 O.2 1 noname -0.2493 9 N1 -0.3178 -4.9730 0.9002 N.3 1 noname -0.0663 10 C1 2.2857 0.8618 0.2789 C.3 1 noname 0.0039 11 C2 1.4516 2.1407 0.5502 C.3 1 noname 0.0948 12 C3 1.4190 -0.3436 0.1262 C.2 1 noname 0.0538 13 C4 -0.0193 -0.2837 0.1110 C.2 1 noname 0.0498 14 C5 -0.8085 -1.4800 0.1438 C.2 1 noname 0.0886 15 C6 2.2734 3.3562 0.0807 C.3 1 noname 0.0704 16 C7 2.0922 -1.5980 0.0594 C.2 1 noname 0.0105 17 C8 -0.1224 -2.7296 0.1795 C.2 1 noname 0.0411 18 C9 -0.7131 1.0282 0.1768 C.2 1 noname 0.1038 19 C10 -1.0570 -6.1689 1.0074 C.3 1 noname 0.1042 20 C11 1.3054 -2.7871 0.1081 C.2 1 noname 0.0449 21 C12 -1.3839 -6.6603 -0.3279 C.3 1 noname -0.0023 22 C13 -0.8511 -3.9086 0.2852 C.2 1 noname 0.0279 23 C14 -2.1493 -7.8986 -0.2169 C.2 1 noname -0.0540 24 C15 -0.2249 -7.2181 1.7474 C.2 1 noname 0.1442 25 C16 -2.5765 -8.5569 -1.3643 C.2 1 noname -0.0566 26 C17 -2.4509 -8.4193 1.0361 C.2 1 noname -0.0566 27 C18 -3.3052 -9.7358 -1.2586 C.2 1 noname -0.0604 28 C19 -3.1796 -9.5983 1.1418 C.2 1 noname -0.0604 29 C20 -3.6067 -10.2565 -0.0056 C.2 1 noname -0.0616 30 H1 2.8787 0.9998 -0.6252 H 1 noname 0.0344 31 H2 3.0423 0.6952 1.0457 H 1 noname 0.0344 32 H3 1.2761 2.2206 1.6267 H 1 noname 0.0637 33 H4 2.4374 3.2904 -0.9949 H 1 noname 0.0591 34 H5 3.2345 3.3655 0.5949 H 1 noname 0.0591 35 H6 -1.9771 -5.9790 1.5601 H 1 noname 0.0581 36 H7 1.7695 -3.6952 0.0916 H 1 noname 0.0647 37 H8 -1.9767 -5.9128 -0.8551 H 1 noname 0.0337 38 H9 -0.4638 -6.8502 -0.8806 H 1 noname 0.0337 39 H10 0.5767 -4.9207 1.2717 H 1 noname 0.1322 40 H11 -2.4644 -0.9732 -0.6725 H 1 noname 0.2182 41 H12 2.0881 5.3235 0.0807 H 1 noname 0.2101 42 H13 -2.3552 -8.1748 -2.2837 H 1 noname 0.0625 43 H14 -2.1374 -7.9363 1.8780 H 1 noname 0.0625 44 H15 -3.6186 -10.2189 -2.1005 H 1 noname 0.0622 45 H16 -3.4008 -9.9804 2.0612 H 1 noname 0.0622 46 H17 -4.1414 -11.1217 0.0720 H 1 noname 0.0622 47 H18 0.3215 -7.7258 3.6315 H 1 noname 0.2213 @BOND 1 1 16 1 2 2 11 1 3 2 18 1 4 3 14 1 5 3 40 1 6 4 15 1 7 4 41 1 8 5 18 2 9 6 22 2 10 7 24 1 11 7 47 1 12 8 24 2 13 19 9 1 14 9 22 1 15 9 39 1 16 10 11 1 17 10 12 1 18 10 30 1 19 10 31 1 20 11 15 1 21 11 32 1 22 12 13 1 23 12 16 2 24 13 14 2 25 13 18 1 26 14 17 1 27 15 33 1 28 15 34 1 29 16 20 1 30 17 20 2 31 17 22 1 32 19 21 1 33 19 24 1 34 19 35 1 35 20 36 1 36 21 23 1 37 21 37 1 38 21 38 1 39 23 25 2 40 23 26 1 41 25 27 1 42 25 42 1 43 26 28 2 44 26 43 1 45 27 29 2 46 27 44 1 47 28 29 1 48 28 45 1 49 29 46 1 @SUBSTRUCTURE 1 noname 1