@MOLECULE 117587602 53 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.6047 -3.3090 1.6054 Cl 1 noname -0.0818 2 O1 -2.1634 -3.9702 -3.0553 O.3 1 noname -0.3743 3 O2 0.5154 -4.2072 -1.3266 O.3 1 noname -0.2067 4 O3 -1.5121 -0.5169 2.5222 O.3 1 noname -0.2091 5 O4 1.8244 -2.5866 -0.4706 O.2 1 noname -0.2564 6 O5 -3.1563 0.6627 1.5334 O.2 1 noname -0.2570 7 N1 -2.3332 -1.3233 -1.9465 N.3 1 noname -0.0390 8 N2 -3.0125 -6.8445 -5.2008 N.3 1 noname -0.3282 9 C1 -0.4051 -0.8946 -0.0931 C.3 1 noname 0.0500 10 C2 -0.2929 -2.0239 -1.0295 C.2 1 noname 0.0812 11 C3 -1.8060 -0.5601 0.1941 C.2 1 noname 0.0727 12 C4 -1.2366 -2.1182 -1.9940 C.2 1 noname -0.0405 13 C5 -2.7035 -0.7078 -0.8004 C.2 1 noname -0.0532 14 C6 0.5890 -0.6594 1.0312 C.2 1 noname -0.0157 15 C7 -1.0773 -3.0553 -3.0623 C.3 1 noname 0.0824 16 C8 0.7144 -2.9323 -0.9297 C.2 1 noname 0.1089 17 C9 -4.0377 -0.2172 -0.6450 C.3 1 noname -0.0289 18 C10 -2.1849 -0.1163 1.4225 C.2 1 noname 0.1060 19 C11 1.1660 -1.7319 1.8138 C.2 1 noname -0.0050 20 C12 1.0457 0.6977 1.2819 C.2 1 noname -0.0433 21 C13 2.2103 -1.4714 2.7655 C.2 1 noname -0.0255 22 C14 2.0906 0.9750 2.2203 C.2 1 noname -0.0560 23 C15 2.6611 -0.1233 2.9332 C.2 1 noname -0.0510 24 C16 -2.0052 -4.9007 -4.1161 C.3 1 noname 0.0594 25 C17 1.6008 -4.9714 -1.8309 C.3 1 noname 0.0539 26 C18 -3.1754 -5.8864 -4.1086 C.3 1 noname 0.0160 27 C19 -2.1864 -0.6246 3.7672 C.3 1 noname 0.0457 28 C20 1.1085 -6.3707 -2.2059 C.3 1 noname -0.0409 29 H1 -0.1339 -0.1211 -0.8376 H 1 noname 0.0458 30 H2 -3.0929 -1.7980 -2.3186 H 1 noname 0.1336 31 H3 -1.0572 -2.5226 -4.0130 H 1 noname 0.0628 32 H4 -0.1424 -3.6002 -2.9313 H 1 noname 0.0628 33 H5 -4.7418 -1.0442 -0.7363 H 1 noname 0.0290 34 H6 -4.2448 0.5233 -1.4176 H 1 noname 0.0290 35 H7 -4.1434 0.2432 0.3373 H 1 noname 0.0290 36 H8 0.6114 1.4705 0.7774 H 1 noname 0.0626 37 H9 2.6212 -2.2301 3.3094 H 1 noname 0.0638 38 H10 2.4179 1.9285 2.3753 H 1 noname 0.0622 39 H11 3.4208 0.0605 3.5885 H 1 noname 0.0623 40 H12 -1.9850 -4.3680 -5.0668 H 1 noname 0.0579 41 H13 -1.0703 -5.4456 -3.9851 H 1 noname 0.0579 42 H14 2.0106 -4.4816 -2.7142 H 1 noname 0.0570 43 H15 2.3748 -5.0510 -1.0675 H 1 noname 0.0570 44 H16 -4.1103 -5.3415 -4.2396 H 1 noname 0.0449 45 H17 -3.1955 -6.4192 -3.1579 H 1 noname 0.0449 46 H18 -1.4857 -0.9593 4.5321 H 1 noname 0.0536 47 H19 -2.9995 -1.3451 3.6789 H 1 noname 0.0536 48 H20 -2.5915 0.3481 4.0462 H 1 noname 0.0536 49 H21 1.9417 -6.9573 -2.5930 H 1 noname 0.0254 50 H22 0.3346 -6.2911 -2.9693 H 1 noname 0.0254 51 H23 0.6987 -6.8605 -1.3227 H 1 noname 0.0254 52 H24 -3.7942 -7.5029 -5.1958 H 1 noname 0.1185 53 H25 -2.9936 -6.3450 -6.0922 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 13 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 14 1 19 9 29 1 20 10 12 2 21 10 16 1 22 11 13 2 23 11 18 1 24 12 15 1 25 13 17 1 26 14 19 1 27 14 20 2 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