@MOLECULE 76969898 62 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.6433 -0.8279 2.6257 Cl 1 noname -0.0816 2 O1 -0.1049 -2.1753 -2.5336 O.2 1 noname -0.2948 3 O2 -2.2122 -7.2144 2.7648 O.2 1 noname -0.2962 4 N1 -3.5975 0.6517 -0.8587 N.3 1 noname -0.3032 5 N2 -0.7663 -5.7522 1.7188 N.3 1 noname -0.0694 6 N3 -1.1954 -4.0356 -2.2071 N.3 1 noname -0.0874 7 C1 -1.1247 -2.3732 -0.3017 C.3 1 noname 0.0724 8 C2 -2.5230 -1.6586 -0.5151 C.3 1 noname -0.0222 9 C3 -2.3886 -0.2096 -1.0414 C.3 1 noname -0.0005 10 C4 -1.5025 -3.5917 0.6167 C.3 1 noname -0.0217 11 C5 -3.5125 1.8510 -1.7621 C.3 1 noname -0.0018 12 C6 -3.9899 0.9454 0.5726 C.3 1 noname -0.0018 13 C7 -4.1745 3.1447 -1.2417 C.3 1 noname -0.0403 14 C8 -3.3586 2.2533 1.1003 C.3 1 noname -0.0403 15 C9 -3.8055 3.4647 0.2386 C.3 1 noname -0.0509 16 C10 -0.0482 -1.5711 0.4687 C.2 1 noname -0.0147 17 C11 -0.3812 -4.5465 1.0049 C.3 1 noname 0.0074 18 C12 -0.7490 -2.8654 -1.7092 C.2 1 noname 0.0379 19 C13 0.4078 -6.5714 2.0877 C.3 1 noname 0.0114 20 C14 -0.2793 -0.7947 1.6574 C.2 1 noname -0.0043 21 C15 1.3209 -1.6726 0.0871 C.2 1 noname -0.0426 22 C16 -2.0852 -6.1468 2.1312 C.2 1 noname 0.0411 23 C17 0.7245 0.0231 2.2142 C.2 1 noname -0.0254 24 C18 2.3490 -1.0017 0.7670 C.2 1 noname -0.0559 25 C19 0.8608 -6.1431 3.5164 C.3 1 noname -0.0493 26 C20 1.6386 -6.6566 1.1012 C.3 1 noname -0.0493 27 C21 2.0454 -0.0820 1.7773 C.2 1 noname -0.0510 28 C22 -3.4927 -5.6230 2.0474 C.3 1 noname 0.0097 29 H1 -3.1567 -2.2165 -1.2315 H 1 noname 0.0294 30 H2 -3.1165 -1.6497 0.4037 H 1 noname 0.0294 31 H3 -2.2000 -0.3076 -2.1148 H 1 noname 0.0431 32 H4 -1.5346 0.3034 -0.5857 H 1 noname 0.0431 33 H5 -2.2734 -4.2024 0.1225 H 1 noname 0.0294 34 H6 -1.9085 -3.2617 1.5929 H 1 noname 0.0294 35 H7 -5.0765 1.0410 0.5870 H 1 noname 0.0430 36 H8 -3.7899 0.1936 1.3075 H 1 noname 0.0430 37 H9 -3.9763 1.5773 -2.7081 H 1 noname 0.0430 38 H10 -2.4678 2.0978 -1.9790 H 1 noname 0.0430 39 H11 -3.6561 2.4227 2.1466 H 1 noname 0.0279 40 H12 -2.2743 2.1223 1.0369 H 1 noname 0.0279 41 H13 -5.2530 3.0243 -1.3321 H 1 noname 0.0279 42 H14 -3.8716 3.9695 -1.8826 H 1 noname 0.0279 43 H15 -4.6956 3.9187 0.6986 H 1 noname 0.0267 44 H16 -3.0081 4.2214 0.2669 H 1 noname 0.0267 45 H17 0.1305 -4.8076 0.0755 H 1 noname 0.0436 46 H18 0.3680 -4.0014 1.5969 H 1 noname 0.0436 47 H19 0.0810 -7.6120 2.1385 H 1 noname 0.0466 48 H20 1.6038 -2.2924 -0.6728 H 1 noname 0.0626 49 H21 -1.7229 -4.5978 -1.6135 H 1 noname 0.1271 50 H22 -0.9944 -4.3010 -3.1315 H 1 noname 0.1271 51 H23 0.5239 0.6408 2.9959 H 1 noname 0.0638 52 H24 3.3235 -1.1472 0.5111 H 1 noname 0.0622 53 H25 1.6198 -6.8329 3.8836 H 1 noname 0.0246 54 H26 0.0123 -6.1671 4.2080 H 1 noname 0.0246 55 H27 1.2772 -5.1299 3.5258 H 1 noname 0.0246 56 H28 2.3288 -7.4326 1.4390 H 1 noname 0.0246 57 H29 1.3115 -6.9343 0.0976 H 1 noname 0.0246 58 H30 2.1953 -5.7165 1.0263 H 1 noname 0.0246 59 H31 2.7859 0.4443 2.2427 H 1 noname 0.0623 60 H32 -3.7478 -4.6392 1.6557 H 1 noname 0.0324 61 H33 -4.1334 -6.3748 1.5866 H 1 noname 0.0324 62 H34 -3.8503 -5.6529 3.0766 H 1 noname 0.0324 @BOND 1 1 20 1 2 2 18 2 3 3 22 2 4 4 9 1 5 4 11 1 6 4 12 1 7 5 17 1 8 5 19 1 9 5 22 1 10 6 18 1 11 6 49 1 12 6 50 1 13 7 8 1 14 7 10 1 15 7 16 1 16 7 18 1 17 8 9 1 18 8 29 1 19 8 30 1 20 9 31 1 21 9 32 1 22 10 17 1 23 10 33 1 24 10 34 1 25 11 13 1 26 11 37 1 27 11 38 1 28 12 14 1 29 12 35 1 30 12 36 1 31 13 15 1 32 13 41 1 33 13 42 1 34 14 15 1 35 14 39 1 36 14 40 1 37 15 43 1 38 15 44 1 39 16 20 1 40 16 21 2 41 17 45 1 42 17 46 1 43 19 25 1 44 19 26 1 45 19 47 1 46 20 23 2 47 21 24 1 48 21 48 1 49 22 28 1 50 23 27 1 51 23 51 1 52 24 27 2 53 24 52 1 54 25 53 1 55 25 54 1 56 25 55 1 57 26 56 1 58 26 57 1 59 26 58 1 60 27 59 1 61 28 60 1 62 28 61 1 63 28 62 1 @SUBSTRUCTURE 1 noname 1