@MOLECULE 32464 53 56 1 SMALL USER_CHARGES @ATOM 1 Br1 6.2054 -5.1659 2.6540 Br 1 noname -0.0225 2 C1 4.6887 -4.1956 2.1996 C.2 1 noname 0.0950 3 O1 4.5961 -2.8586 2.1372 O.3 1 noname -0.3067 4 C2 3.4473 -4.7266 1.8637 C.2 1 noname 0.0400 5 C3 3.3367 -2.5261 1.7949 C.2 1 noname 0.0934 6 C4 2.5818 -3.6782 1.5915 C.2 1 noname 0.0499 7 C5 2.9913 -1.1216 1.6835 C.2 1 noname 0.1266 8 O2 3.7738 -0.2341 2.0866 O.2 1 noname -0.2628 9 N1 1.7365 -0.7814 1.1024 N.3 1 noname -0.1284 10 C6 1.3686 0.4073 0.5217 C.2 1 noname -0.0225 11 C7 0.1664 0.4699 -0.2948 C.2 1 noname 0.0224 12 C8 2.1992 1.5680 0.6667 C.2 1 noname -0.0353 13 N2 -0.6770 -0.6297 -0.4728 N.3 1 noname -0.1163 14 C9 -0.1379 1.6882 -0.9915 C.2 1 noname -0.0171 15 C10 1.8605 2.7546 -0.0209 C.2 1 noname -0.0750 16 C11 -0.1263 -1.8866 -0.9652 C.3 1 noname 0.0160 17 C12 -2.1181 -0.5180 -0.2398 C.3 1 noname 0.0160 18 Cl1 -1.4999 1.7772 -1.9829 Cl 1 noname -0.0802 19 C13 0.7073 2.8144 -0.8447 C.2 1 noname -0.0309 20 C14 -1.0952 -2.7431 -1.8359 C.3 1 noname 0.0115 21 C15 -2.9017 -0.9423 -1.5261 C.3 1 noname 0.0115 22 N3 -2.1773 -1.9059 -2.4403 N.3 1 noname -0.3003 23 C16 -3.2404 -2.7495 -3.0529 C.3 1 noname 0.0024 24 C17 -2.9743 -3.5807 -4.3274 C.3 1 noname 0.0131 25 C18 -4.1870 -4.3040 -4.6987 C.2 1 noname -0.0570 26 C19 -4.1909 -5.1245 -5.8207 C.2 1 noname -0.0637 27 C20 -5.3377 -4.1721 -3.9302 C.2 1 noname -0.0637 28 C21 -5.3455 -5.8131 -6.1742 C.2 1 noname -0.0630 29 C22 -6.4923 -4.8607 -4.2837 C.2 1 noname -0.0630 30 C23 -6.4961 -5.6812 -5.4057 C.2 1 noname -0.0684 31 H1 3.1952 -5.7861 1.8208 H 1 noname 0.0657 32 H2 1.5379 -3.7450 1.2851 H 1 noname 0.0653 33 H3 1.0066 -1.4796 1.1021 H 1 noname 0.1375 34 H4 3.0870 1.5484 1.2987 H 1 noname 0.0639 35 H5 2.4959 3.6338 0.0855 H 1 noname 0.0623 36 H6 0.6951 -1.5822 -1.6139 H 1 noname 0.0448 37 H7 0.0771 -2.4611 -0.0615 H 1 noname 0.0448 38 H8 -2.3437 -1.2427 0.5424 H 1 noname 0.0448 39 H9 -2.3044 0.5426 -0.0704 H 1 noname 0.0448 40 H10 0.4676 3.7379 -1.3718 H 1 noname 0.0638 41 H11 -0.5167 -3.1251 -2.6770 H 1 noname 0.0444 42 H12 -1.6021 -3.4355 -1.1638 H 1 noname 0.0444 43 H13 -3.7775 -1.4912 -1.1803 H 1 noname 0.0444 44 H14 -3.0255 -0.0357 -2.1186 H 1 noname 0.0444 45 H15 -3.4559 -3.4841 -2.2770 H 1 noname 0.0434 46 H16 -4.0004 -2.0240 -3.3428 H 1 noname 0.0434 47 H17 -2.7824 -2.8846 -5.1439 H 1 noname 0.0329 48 H18 -2.2379 -4.3447 -4.0781 H 1 noname 0.0329 49 H19 -3.2886 -5.2279 -6.4234 H 1 noname 0.0625 50 H20 -5.3347 -3.5287 -3.0504 H 1 noname 0.0625 51 H21 -5.3485 -6.4565 -7.0540 H 1 noname 0.0622 52 H22 -7.3946 -4.7572 -3.6810 H 1 noname 0.0622 53 H23 -7.4015 -6.2211 -5.6829 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 4 6 1 6 5 7 1 7 5 6 2 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 2 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 2 20 15 19 1 21 16 20 1 22 17 21 1 23 20 22 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 4 31 1 35 6 32 1 36 9 33 1 37 12 34 1 38 15 35 1 39 16 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 19 40 1 44 20 41 1 45 20 42 1 46 21 43 1 47 21 44 1 48 23 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 26 49 1 53 27 50 1 54 28 51 1 55 29 52 1 56 30 53 1 @SUBSTRUCTURE 1 noname 1