@MOLECULE 76965389 45 46 1 SMALL USER_CHARGES @ATOM 1 Br1 3.3763 3.1885 -1.2428 Br 1 noname -0.0478 2 O1 0.6454 -0.0366 1.7719 O.3 1 noname -0.2784 3 O2 1.3845 2.0762 -3.2301 O.3 1 noname -0.2729 4 O3 -7.2130 0.3382 1.4863 O.3 1 noname -0.2753 5 N1 -3.4057 -1.1307 0.3507 N.3 1 noname -0.3122 6 C1 -1.0577 -0.8837 -0.2782 C.3 1 noname 0.0268 7 C2 -2.3425 -0.1542 0.1194 C.3 1 noname -0.0003 8 C3 0.0041 0.0914 -0.5092 C.2 1 noname -0.0137 9 C4 -4.6333 -0.4336 0.7307 C.3 1 noname 0.0232 10 C5 -5.6951 -1.4088 0.9617 C.2 1 noname -0.0191 11 C6 0.8274 0.4839 0.5397 C.2 1 noname -0.0093 12 C7 0.1915 0.6273 -1.7780 C.2 1 noname -0.0166 13 C8 1.2024 1.5557 -1.9979 C.2 1 noname 0.0113 14 C9 -6.9632 -0.9799 1.3362 C.2 1 noname 0.0077 15 C10 1.8383 1.4123 0.3198 C.2 1 noname 0.0031 16 C11 -5.4379 -2.7660 0.8071 C.2 1 noname -0.0436 17 C12 2.0258 1.9482 -0.9490 C.2 1 noname 0.0059 18 C13 -7.9740 -1.9083 1.5561 C.2 1 noname -0.0289 19 C14 -6.4488 -3.6944 1.0271 C.2 1 noname -0.0706 20 C15 -7.7168 -3.2656 1.4015 C.2 1 noname -0.0516 21 C16 1.4297 -1.2123 1.9098 C.3 1 noname 0.0423 22 C17 0.6002 3.2519 -3.3680 C.3 1 noname 0.0423 23 C18 -7.6542 0.8801 0.2501 C.3 1 noname 0.0423 24 H1 -1.2315 -1.4546 -1.1904 H 1 noname 0.0330 25 H2 -0.7613 -1.5606 0.5231 H 1 noname 0.0330 26 H3 -2.6388 0.5226 -0.6819 H 1 noname 0.0431 27 H4 -2.1687 0.4166 1.0316 H 1 noname 0.0431 28 H5 -4.9297 0.2432 -0.0706 H 1 noname 0.0479 29 H6 -4.4596 0.1372 1.6429 H 1 noname 0.0479 30 H7 -3.1278 -1.7654 1.1021 H 1 noname 0.1225 31 H8 -0.4127 0.3393 -2.5476 H 1 noname 0.0654 32 H9 2.4425 1.7003 1.0894 H 1 noname 0.0663 33 H10 -4.5074 -3.0807 0.5324 H 1 noname 0.0626 34 H11 -8.9045 -1.5937 1.8309 H 1 noname 0.0650 35 H12 -6.2600 -4.6903 0.9136 H 1 noname 0.0622 36 H13 -8.4586 -3.9468 1.5629 H 1 noname 0.0623 37 H14 1.2827 -1.6325 2.9047 H 1 noname 0.0535 38 H15 1.1262 -1.9417 1.1588 H 1 noname 0.0535 39 H16 2.4823 -0.9651 1.7717 H 1 noname 0.0535 40 H17 0.7472 3.6721 -4.3629 H 1 noname 0.0535 41 H18 -0.4524 3.0047 -3.2299 H 1 noname 0.0535 42 H19 0.9037 3.9812 -2.6170 H 1 noname 0.0535 43 H20 -7.8559 1.9444 0.3713 H 1 noname 0.0535 44 H21 -8.5651 0.3713 -0.0652 H 1 noname 0.0535 45 H22 -6.8802 0.7407 -0.5046 H 1 noname 0.0535 @BOND 1 1 17 1 2 2 11 1 3 2 21 1 4 3 13 1 5 3 22 1 6 4 14 1 7 4 23 1 8 5 7 1 9 5 9 1 10 5 30 1 11 6 7 1 12 6 8 1 13 6 24 1 14 6 25 1 15 7 26 1 16 7 27 1 17 8 11 1 18 8 12 2 19 9 10 1 20 9 28 1 21 9 29 1 22 10 14 1 23 10 16 2 24 11 15 2 25 12 13 1 26 12 31 1 27 13 17 2 28 14 18 2 29 15 17 1 30 15 32 1 31 16 19 1 32 16 33 1 33 18 20 1 34 18 34 1 35 19 20 2 36 19 35 1 37 20 36 1 38 21 37 1 39 21 38 1 40 21 39 1 41 22 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 23 45 1 @SUBSTRUCTURE 1 noname 1