@MOLECULE DB04920 53 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.6046 -0.5175 -0.6563 Cl 1 noname -0.0706 2 C1 1.3782 -0.3276 -1.7991 C.2 1 noname 0.0256 3 C2 1.6907 0.1994 -3.0928 C.2 1 noname 0.0196 4 C3 0.0351 -0.6953 -1.4651 C.2 1 noname -0.0080 5 Cl2 3.2706 0.6389 -3.4886 Cl 1 noname -0.0729 6 C4 0.6294 0.3442 -4.0422 C.2 1 noname -0.0193 7 C5 -1.0105 -0.5712 -2.4482 C.2 1 noname -0.0422 8 C6 -0.1583 -1.1009 -0.0577 C.3 1 noname 0.0500 9 C7 -0.7174 -0.0426 -3.7512 C.2 1 noname -0.0485 10 C8 0.0818 -2.5285 0.2155 C.2 1 noname 0.0746 11 C9 -1.3806 -0.6033 0.5976 C.2 1 noname 0.0725 12 C10 -0.7221 -3.2291 1.0401 C.2 1 noname -0.0545 13 C11 1.1357 -3.1521 -0.3761 C.2 1 noname 0.1133 14 C12 -2.1011 -1.3898 1.4159 C.2 1 noname -0.0548 15 C13 -1.7872 0.6745 0.3706 C.2 1 noname 0.1060 16 N1 -1.7623 -2.6619 1.6630 N.3 1 noname -0.0460 17 C14 -0.4560 -4.6175 1.2555 C.3 1 noname -0.0289 18 O1 1.5385 -2.7714 -1.4965 O.2 1 noname -0.2548 19 O2 1.7468 -4.1823 0.2466 O.3 1 noname -0.1866 20 C15 -3.2676 -0.8506 2.0431 C.3 1 noname -0.0289 21 O3 -0.9446 1.5634 0.1209 O.2 1 noname -0.2570 22 O4 -3.1008 0.9828 0.4148 O.3 1 noname -0.2091 23 C16 2.8471 -4.8334 -0.3711 C.3 1 noname 0.1649 24 C17 -3.5253 2.3169 0.1777 C.3 1 noname 0.0457 25 O5 3.9919 -4.7208 0.4615 O.3 1 noname -0.1868 26 C18 5.1638 -5.2687 0.0754 C.2 1 noname 0.1480 27 O6 6.1716 -5.1696 0.8083 O.2 1 noname -0.2520 28 C19 5.2541 -5.9769 -1.1981 C.3 1 noname 0.0335 29 C20 6.2934 -5.2936 -2.0891 C.3 1 noname -0.0468 30 C21 6.3881 -6.0358 -3.4237 C.3 1 noname -0.0649 31 H1 0.8549 0.7642 -5.0225 H 1 noname 0.0638 32 H2 -2.0277 -0.8785 -2.2052 H 1 noname 0.0626 33 H3 0.6520 -0.5625 0.4339 H 1 noname 0.0458 34 H4 -1.4998 0.0628 -4.5026 H 1 noname 0.0623 35 H5 -2.2985 -3.2008 2.3280 H 1 noname 0.1335 36 H6 -0.4175 -4.8182 2.3262 H 1 noname 0.0290 37 H7 -1.2479 -5.2138 0.8023 H 1 noname 0.0290 38 H8 0.5002 -4.8788 0.8023 H 1 noname 0.0290 39 H9 -3.1548 -0.9027 3.1260 H 1 noname 0.0290 40 H10 -3.3951 0.1889 1.7407 H 1 noname 0.0290 41 H11 -4.1420 -1.4268 1.7407 H 1 noname 0.0290 42 H12 2.5977 -5.8933 -0.4215 H 1 noname 0.0894 43 H13 3.0670 -4.2812 -1.2848 H 1 noname 0.0894 44 H14 -3.6860 2.8218 1.1303 H 1 noname 0.0536 45 H15 -2.7598 2.8464 -0.3895 H 1 noname 0.0536 46 H16 -4.4560 2.3067 -0.3895 H 1 noname 0.0536 47 H17 5.6276 -6.9732 -0.9612 H 1 noname 0.0372 48 H18 4.2818 -5.8589 -1.6764 H 1 noname 0.0372 49 H19 5.9119 -4.2967 -2.3098 H 1 noname 0.0269 50 H20 7.2577 -5.4110 -1.5947 H 1 noname 0.0269 51 H21 6.3753 -7.1107 -3.2433 H 1 noname 0.0230 52 H22 5.5404 -5.7627 -4.0522 H 1 noname 0.0230 53 H23 7.3159 -5.7627 -3.9263 H 1 noname 0.0230 @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 8 4 1 8 6 9 2 9 7 9 1 10 8 10 1 11 8 11 1 12 10 12 2 13 10 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 12 17 1 18 13 18 2 19 13 19 1 20 14 20 1 21 14 16 1 22 15 21 2 23 15 22 1 24 19 23 1 25 22 24 1 26 23 25 1 27 25 26 1 28 26 27 2 29 26 28 1 30 28 29 1 31 29 30 1 32 6 31 1 33 7 32 1 34 8 33 1 35 9 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 17 38 1 40 20 39 1 41 20 40 1 42 20 41 1 43 23 42 1 44 23 43 1 45 24 44 1 46 24 45 1 47 24 46 1 48 28 47 1 49 28 48 1 50 29 49 1 51 29 50 1 52 30 51 1 53 30 52 1 54 30 53 1 @SUBSTRUCTURE 1 noname 1