@MOLECULE DB03791 72 75 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.6452 2.8329 0.7277 Cl 1 noname -0.0714 2 C1 -0.3009 1.7080 1.5556 C.2 1 noname 0.0292 3 C2 -0.0650 1.4587 2.9025 C.2 1 noname 0.0231 4 C3 -1.3162 1.0303 0.8907 C.2 1 noname -0.0073 5 C4 -0.8445 0.5317 3.5846 C.2 1 noname -0.0166 6 C5 1.0014 2.1704 3.6009 C.3 1 noname 0.4175 7 C6 -2.0957 0.1034 1.5728 C.2 1 noname -0.0406 8 C7 -1.5639 1.2922 -0.5241 C.3 1 noname 0.0249 9 C8 -1.8598 -0.1459 2.9198 C.2 1 noname -0.0485 10 F1 0.5021 3.3286 4.1384 F 1 noname -0.1660 11 F2 1.4991 1.3786 4.6034 F 1 noname -0.1660 12 F3 2.0046 2.4724 2.7165 F 1 noname -0.1660 13 N1 -2.5350 2.3771 -0.6562 N.3 1 noname -0.2979 14 C9 -2.7831 2.6393 -2.0729 C.3 1 noname 0.0095 15 C10 -3.7865 1.9928 -0.0053 C.3 1 noname 0.0008 16 C11 -1.4734 3.0414 -2.7541 C.3 1 noname 0.0452 17 C12 -4.8028 3.1281 -0.1435 C.3 1 noname -0.0162 18 C13 -1.7211 3.3033 -4.1689 C.2 1 noname -0.0524 19 C14 -0.9458 4.2466 -2.1212 C.2 1 noname -0.0524 20 C15 -6.1124 2.7260 0.5377 C.3 1 noname 0.0546 21 C16 -0.6739 3.6871 -4.9984 C.2 1 noname -0.0574 22 C17 -3.0042 3.1687 -4.6864 C.2 1 noname -0.0574 23 C18 0.3073 4.2243 -1.5201 C.2 1 noname -0.0574 24 C19 -1.6965 5.4165 -2.1198 C.2 1 noname -0.0574 25 O1 -7.0556 3.7797 0.4094 O.3 1 noname -0.2748 26 C20 -0.9097 3.9364 -6.3454 C.2 1 noname -0.0611 27 C21 -3.2400 3.4180 -6.0333 C.2 1 noname -0.0611 28 C22 0.8097 5.3717 -0.9175 C.2 1 noname -0.0611 29 C23 -1.1941 6.5639 -1.5172 C.2 1 noname -0.0611 30 C24 -8.2112 3.4249 1.0104 C.2 1 noname 0.0016 31 C25 -2.1928 3.8019 -6.8628 C.2 1 noname -0.0641 32 C26 0.0590 6.5416 -0.9161 C.2 1 noname -0.0641 33 C27 -9.2899 4.3015 1.0150 C.2 1 noname -0.0236 34 C28 -8.3223 2.1829 1.6247 C.2 1 noname -0.0303 35 C29 -10.4797 3.9362 1.6338 C.2 1 noname -0.0410 36 C30 -9.5122 1.8176 2.2435 C.2 1 noname -0.0501 37 C31 -10.5909 2.6942 2.2481 C.2 1 noname -0.0653 38 C32 -11.6128 4.8570 1.6387 C.3 1 noname 0.0587 39 C33 -11.5428 5.7085 2.8225 C.2 1 noname 0.1371 40 O2 -11.4609 6.9494 2.6958 O.2 1 noname -0.2544 41 O3 -11.5665 5.1558 4.0539 O.3 1 noname -0.2177 42 H1 -0.6596 0.3362 4.6409 H 1 noname 0.0629 43 H2 -2.8919 -0.4280 1.0515 H 1 noname 0.0626 44 H3 -0.6265 1.6554 -0.9453 H 1 noname 0.0481 45 H4 -2.0339 0.3972 -0.9317 H 1 noname 0.0481 46 H5 -2.4711 -0.8728 3.4547 H 1 noname 0.0622 47 H6 -3.0992 1.6890 -2.5032 H 1 noname 0.0440 48 H7 -3.4493 3.5013 -2.1065 H 1 noname 0.0440 49 H8 -4.1676 1.1401 -0.5672 H 1 noname 0.0431 50 H9 -3.5536 1.8872 1.0543 H 1 noname 0.0431 51 H10 -0.7175 2.2596 -2.6801 H 1 noname 0.0415 52 H11 -4.4053 3.9759 0.4145 H 1 noname 0.0303 53 H12 -5.0193 3.2289 -1.2070 H 1 noname 0.0303 54 H13 -6.5365 1.8873 -0.0144 H 1 noname 0.0572 55 H14 -5.9225 2.6343 1.6071 H 1 noname 0.0572 56 H15 0.3322 3.7927 -4.5926 H 1 noname 0.0625 57 H16 -3.8254 2.8676 -4.0359 H 1 noname 0.0625 58 H17 0.8961 3.3069 -1.5212 H 1 noname 0.0625 59 H18 -2.6791 5.4340 -2.5911 H 1 noname 0.0625 60 H19 -0.0886 4.2375 -6.9958 H 1 noname 0.0622 61 H20 -4.2461 3.3124 -6.4391 H 1 noname 0.0622 62 H21 1.7924 5.3542 -0.4461 H 1 noname 0.0622 63 H22 -1.7828 7.4813 -1.5161 H 1 noname 0.0622 64 H23 -2.3777 3.9974 -7.9191 H 1 noname 0.0622 65 H24 0.4529 7.4414 -0.4436 H 1 noname 0.0622 66 H25 -9.2028 5.2754 0.5333 H 1 noname 0.0653 67 H26 -7.4764 1.4955 1.6211 H 1 noname 0.0650 68 H27 -9.5993 0.8437 2.7252 H 1 noname 0.0623 69 H28 -11.5239 2.4077 2.7334 H 1 noname 0.0625 70 H29 -11.4916 5.5095 0.7740 H 1 noname 0.0422 71 H30 -12.5118 4.2491 1.7410 H 1 noname 0.0422 72 H31 -11.5650 4.1991 3.9754 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 2 9 6 10 1 10 6 11 1 11 6 12 1 12 7 9 1 13 8 13 1 14 13 14 1 15 13 15 1 16 14 16 1 17 15 17 1 18 16 18 1 19 16 19 1 20 17 20 1 21 18 21 2 22 18 22 1 23 19 23 2 24 19 24 1 25 20 25 1 26 21 26 1 27 22 27 2 28 23 28 1 29 24 29 2 30 25 30 1 31 26 31 2 32 27 31 1 33 28 32 2 34 29 32 1 35 30 33 2 36 30 34 1 37 33 35 1 38 34 36 2 39 35 37 2 40 35 38 1 41 36 37 1 42 38 39 1 43 39 40 2 44 39 41 1 45 5 42 1 46 7 43 1 47 8 44 1 48 8 45 1 49 9 46 1 50 14 47 1 51 14 48 1 52 15 49 1 53 15 50 1 54 16 51 1 55 17 52 1 56 17 53 1 57 20 54 1 58 20 55 1 59 21 56 1 60 22 57 1 61 23 58 1 62 24 59 1 63 26 60 1 64 27 61 1 65 28 62 1 66 29 63 1 67 31 64 1 68 32 65 1 69 33 66 1 70 34 67 1 71 36 68 1 72 37 69 1 73 38 70 1 74 38 71 1 75 41 72 1 @SUBSTRUCTURE 1 noname 1