@MOLECULE DB04696 44 48 1 SMALL USER_CHARGES @ATOM 1 Br1 7.2824 0.5964 -1.0948 Br 1 noname -0.0479 2 C1 5.6162 1.2845 -1.5404 C.2 1 noname 0.0075 3 C2 5.5161 2.3230 -2.4589 C.2 1 noname 0.0243 4 C3 4.4690 0.7612 -0.9553 C.2 1 noname -0.0103 5 O1 6.6302 2.8313 -3.0271 O.3 1 noname -0.2795 6 C4 4.2689 2.8381 -2.7923 C.2 1 noname -0.0201 7 C5 3.2218 1.2763 -1.2888 C.2 1 noname -0.0415 8 C6 3.1217 2.3147 -2.2073 C.2 1 noname -0.0336 9 C7 2.0169 0.7265 -0.6743 C.3 1 noname 0.1540 10 O2 1.3191 1.7819 0.0602 O.3 1 noname -0.1918 11 C8 1.1788 0.0739 -1.7206 C.2 1 noname -0.0084 12 C9 2.5581 -0.2989 0.2130 C.2 1 noname -0.0415 13 C10 0.5558 2.7256 -0.7464 C.2 1 noname 0.0964 14 C11 -0.0021 0.7339 -2.1852 C.2 1 noname 0.0234 15 C12 1.6015 -1.1359 -2.3427 C.2 1 noname -0.0379 16 C13 1.7007 -1.0655 0.9935 C.2 1 noname -0.0103 17 C14 3.9307 -0.5086 0.2772 C.2 1 noname -0.0336 18 O3 0.6442 3.9671 -0.6311 O.2 1 noname -0.2561 19 C15 -0.3447 2.0452 -1.7271 C.2 1 noname 0.0155 20 C16 -0.8233 0.0920 -3.1897 C.2 1 noname 0.0035 21 C17 0.8201 -1.7346 -3.3537 C.2 1 noname -0.0501 22 C18 2.2158 -2.0418 1.8382 C.2 1 noname 0.0075 23 C19 4.4458 -1.4849 1.1219 C.2 1 noname -0.0201 24 C20 -1.5218 2.6702 -2.1935 C.2 1 noname 0.0104 25 C21 -2.0107 0.7315 -3.6387 C.2 1 noname 0.0237 26 C22 -0.4084 -1.1453 -3.7510 C.2 1 noname -0.0351 27 Br2 1.0704 -3.0660 2.8810 Br 1 noname -0.0479 28 C23 3.5884 -2.2515 1.9024 C.2 1 noname 0.0243 29 C24 -2.3602 2.0211 -3.1461 C.2 1 noname -0.0052 30 Cl1 -3.0091 -0.0397 -4.7587 Cl 1 noname -0.0747 31 O4 4.0888 -3.1997 2.7228 O.3 1 noname -0.2795 32 H1 4.5475 -0.0532 -0.2350 H 1 noname 0.0639 33 H2 7.2409 3.1099 -2.3407 H 1 noname 0.2182 34 H3 4.1904 3.6524 -3.5126 H 1 noname 0.0650 35 H4 2.1437 2.7186 -2.4688 H 1 noname 0.0627 36 H5 2.5355 -1.6100 -2.0410 H 1 noname 0.0627 37 H6 0.6243 -0.9011 0.9432 H 1 noname 0.0639 38 H7 4.6030 0.0926 -0.3349 H 1 noname 0.0627 39 H8 1.1657 -2.6530 -3.8281 H 1 noname 0.0622 40 H9 5.5222 -1.6493 1.1722 H 1 noname 0.0650 41 H10 -1.7845 3.6586 -1.8165 H 1 noname 0.0631 42 H11 -1.0354 -1.6446 -4.4897 H 1 noname 0.0629 43 H12 -3.2683 2.5108 -3.4977 H 1 noname 0.0638 44 H13 3.9507 -2.9380 3.6361 H 1 noname 0.2182 @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 6 8 2 8 7 9 1 9 7 8 1 10 9 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 11 15 2 16 12 16 2 17 12 17 1 18 13 18 2 19 13 19 1 20 14 20 1 21 14 19 2 22 15 21 1 23 16 22 1 24 17 23 2 25 19 24 1 26 20 25 2 27 20 26 1 28 21 26 2 29 22 27 1 30 22 28 2 31 23 28 1 32 24 29 2 33 25 30 1 34 25 29 1 35 28 31 1 36 4 32 1 37 5 33 1 38 6 34 1 39 8 35 1 40 15 36 1 41 16 37 1 42 17 38 1 43 21 39 1 44 23 40 1 45 24 41 1 46 26 42 1 47 29 43 1 48 31 44 1 @SUBSTRUCTURE 1 noname 1