@MOLECULE 73415764 44 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.1099 3.2011 -7.4846 Cl 1 noname -0.0846 2 N1 -0.9785 -2.7722 -2.0743 N.3 1 noname -0.2996 3 C1 0.4467 -3.2302 -3.8494 C.3 1 noname -0.0392 4 C2 0.4110 -4.4762 -2.9560 C.3 1 noname -0.0392 5 C3 -0.2880 -3.9973 -1.6698 C.3 1 noname -0.0014 6 C4 0.0455 -2.1312 -2.8874 C.3 1 noname -0.0014 7 C5 -1.3913 -1.9499 -0.9270 C.3 1 noname 0.0170 8 C6 -2.0121 -0.6841 -1.2970 C.2 1 noname -0.0558 9 C7 -3.1756 -0.3479 -1.9041 C.2 1 noname -0.0448 10 C8 -3.2633 1.1064 -2.0111 C.3 1 noname -0.0022 11 C9 -4.2097 -1.2201 -2.3079 C.2 1 noname -0.0432 12 C10 -2.9503 1.6686 -3.3324 C.2 1 noname -0.0489 13 C11 -3.9265 -2.3847 -3.1150 C.2 1 noname -0.0499 14 C12 -5.5687 -0.9769 -1.8849 C.2 1 noname -0.0499 15 C13 -4.0319 2.1956 -4.1152 C.2 1 noname -0.0455 16 C14 -1.5962 1.6675 -3.8196 C.2 1 noname -0.0455 17 C15 -4.9659 -3.2994 -3.4829 C.2 1 noname -0.0585 18 C16 -6.6254 -1.8799 -2.2341 C.2 1 noname -0.0585 19 C17 -6.2903 -3.0229 -3.0264 C.2 1 noname -0.0619 20 C18 -3.7667 2.6848 -5.4320 C.2 1 noname -0.0255 21 C19 -1.3288 2.1556 -5.1358 C.2 1 noname -0.0255 22 C20 -2.4205 2.6465 -5.9219 C.2 1 noname -0.0125 23 H1 -0.1938 -5.2477 -3.4326 H 1 noname 0.0280 24 H2 1.4036 -4.8504 -2.7051 H 1 noname 0.0280 25 H3 -0.3073 -3.3219 -4.6312 H 1 noname 0.0280 26 H4 1.4143 -3.0620 -4.3222 H 1 noname 0.0280 27 H5 -0.3969 -1.3049 -3.4438 H 1 noname 0.0430 28 H6 0.8784 -1.8275 -2.2532 H 1 noname 0.0430 29 H7 -1.0209 -4.7408 -1.3562 H 1 noname 0.0430 30 H8 0.4365 -3.7607 -0.8906 H 1 noname 0.0430 31 H9 -2.0755 -2.5201 -0.2987 H 1 noname 0.0475 32 H10 -0.4615 -1.7259 -0.4040 H 1 noname 0.0475 33 H11 -1.4632 0.1021 -1.0508 H 1 noname 0.0592 34 H12 -4.2561 1.4342 -1.7027 H 1 noname 0.0365 35 H13 -2.4541 1.4654 -1.3751 H 1 noname 0.0365 36 H14 -2.9713 -2.5584 -3.4278 H 1 noname 0.0629 37 H15 -5.7801 -0.1487 -1.3283 H 1 noname 0.0629 38 H16 -4.9786 2.2207 -3.7364 H 1 noname 0.0626 39 H17 -0.8366 1.3225 -3.2327 H 1 noname 0.0626 40 H18 -4.7664 -4.1217 -4.0525 H 1 noname 0.0622 41 H19 -7.5840 -1.7132 -1.9281 H 1 noname 0.0622 42 H20 -7.0350 -3.6730 -3.2779 H 1 noname 0.0622 43 H21 -4.5208 3.0537 -6.0114 H 1 noname 0.0638 44 H22 -0.3791 2.1543 -5.5079 H 1 noname 0.0638 @BOND 1 1 22 1 2 2 5 1 3 2 6 1 4 2 7 1 5 3 4 1 6 3 6 1 7 3 25 1 8 3 26 1 9 4 5 1 10 4 23 1 11 4 24 1 12 5 29 1 13 5 30 1 14 6 27 1 15 6 28 1 16 7 8 1 17 7 31 1 18 7 32 1 19 8 9 2 20 8 33 1 21 9 10 1 22 9 11 1 23 10 12 1 24 10 34 1 25 10 35 1 26 11 13 2 27 11 14 1 28 12 15 2 29 12 16 1 30 13 17 1 31 13 36 1 32 14 18 2 33 14 37 1 34 15 20 1 35 15 38 1 36 16 21 2 37 16 39 1 38 17 19 2 39 17 40 1 40 18 19 1 41 18 41 1 42 19 42 1 43 20 22 2 44 20 43 1 45 21 22 1 46 21 44 1 @SUBSTRUCTURE 1 noname 1