@MOLECULE 69165622 53 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.3833 2.0110 -0.4682 Cl 1 noname -0.0818 2 O1 -3.3848 -0.9998 -3.5140 O.3 1 noname -0.3743 3 O2 -2.7542 -0.0492 1.5287 O.3 1 noname -0.2067 4 O3 1.8246 -1.9600 1.2937 O.3 1 noname -0.2091 5 O4 -3.8367 0.2682 -0.4206 O.2 1 noname -0.2564 6 O5 1.1536 -4.0170 0.6683 O.2 1 noname -0.2570 7 N1 -1.3021 -2.4417 -2.1485 N.3 1 noname -0.0390 8 N2 -5.8483 -0.2107 -6.1399 N.3 1 noname -0.3282 9 C1 -0.5216 -0.9534 -0.0227 C.3 1 noname 0.0500 10 C2 -1.9165 -0.9239 -0.4816 C.2 1 noname 0.0812 11 C3 0.1163 -2.2507 -0.2891 C.2 1 noname 0.0727 12 C4 -2.2253 -1.6167 -1.5931 C.2 1 noname -0.0405 13 C5 -0.1960 -0.1149 1.1987 C.2 1 noname -0.0157 14 C6 -0.2529 -2.8999 -1.4205 C.2 1 noname -0.0532 15 C7 -3.5198 -1.4841 -2.1860 C.3 1 noname 0.0824 16 C8 -2.8640 -0.2202 0.1941 C.2 1 noname 0.1089 17 C9 0.4611 -4.0638 -1.8453 C.3 1 noname -0.0289 18 C10 1.0369 -2.7769 0.5625 C.2 1 noname 0.1060 19 C11 -0.0333 1.3133 1.0273 C.2 1 noname -0.0050 20 C12 0.0360 -0.6910 2.5011 C.2 1 noname -0.0433 21 C13 0.4202 2.1490 2.1048 C.2 1 noname -0.0255 22 C14 0.4837 0.1306 3.5964 C.2 1 noname -0.0560 23 C15 0.6805 1.5274 3.3625 C.2 1 noname -0.0510 24 C16 -4.6703 -0.8681 -4.1028 C.3 1 noname 0.0594 25 C17 -3.9217 0.0813 2.3263 C.3 1 noname 0.0539 26 C18 -4.5248 -0.3462 -5.5337 C.3 1 noname 0.0160 27 C19 3.1304 -2.3774 1.6642 C.3 1 noname 0.0457 28 C20 -3.5207 0.2626 3.7916 C.3 1 noname -0.0409 29 H1 -0.0056 -0.4201 -0.8339 H 1 noname 0.0458 30 H2 -1.7508 -3.1887 -2.5746 H 1 noname 0.1336 31 H3 -4.1167 -0.7831 -1.6025 H 1 noname 0.0628 32 H4 -4.0133 -2.4559 -2.2021 H 1 noname 0.0628 33 H5 -0.2205 -4.9134 -1.8864 H 1 noname 0.0290 34 H6 0.8845 -3.8894 -2.8345 H 1 noname 0.0290 35 H7 1.2637 -4.2756 -1.1388 H 1 noname 0.0290 36 H8 -0.1184 -1.6885 2.6475 H 1 noname 0.0626 37 H9 0.5515 3.1521 1.9750 H 1 noname 0.0638 38 H10 0.6562 -0.2744 4.5166 H 1 noname 0.0622 39 H11 1.0225 2.1060 4.1298 H 1 noname 0.0623 40 H12 -5.2671 -0.1671 -3.5193 H 1 noname 0.0579 41 H13 -5.1638 -1.8399 -4.1189 H 1 noname 0.0579 42 H14 -4.5330 -0.8154 2.2252 H 1 noname 0.0570 43 H15 -4.4924 0.9492 1.9957 H 1 noname 0.0570 44 H16 -4.0313 0.6255 -5.5176 H 1 noname 0.0449 45 H17 -3.9280 -1.0472 -6.1172 H 1 noname 0.0449 46 H18 3.6113 -1.5917 2.2469 H 1 noname 0.0536 47 H19 3.0652 -3.2858 2.2631 H 1 noname 0.0536 48 H20 3.7169 -2.5751 0.7669 H 1 noname 0.0536 49 H21 -4.4170 0.3629 4.4039 H 1 noname 0.0254 50 H22 -2.9501 -0.6052 4.1222 H 1 noname 0.0254 51 H23 -2.9094 1.1594 3.8928 H 1 noname 0.0254 52 H24 -5.7512 0.1379 -7.0957 H 1 noname 0.1185 53 H25 -6.4079 0.4466 -5.5928 H 1 noname 0.1185 @BOND 1 1 19 1 2 2 15 1 3 2 24 1 4 3 16 1 5 3 25 1 6 4 18 1 7 4 27 1 8 5 16 2 9 6 18 2 10 7 12 1 11 7 14 1 12 7 30 1 13 8 26 1 14 8 52 1 15 8 53 1 16 9 10 1 17 9 11 1 18 9 13 1 19 9 29 1 20 10 12 2 21 10 16 1 22 11 14 2 23 11 18 1 24 12 15 1 25 13 19 1 26 13 20 2 27 14 17 1 28 15 31 1 29 15 32 1 30 17 33 1 31 17 34 1 32 17 35 1 33 19 21 2 34 20 22 1 35 20 36 1 36 21 23 1 37 21 37 1 38 22 23 2 39 22 38 1 40 23 39 1 41 24 26 1 42 24 40 1 43 24 41 1 44 25 28 1 45 25 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 54 28 51 1 @SUBSTRUCTURE 1 noname 1