@MOLECULE 58853307 65 69 1 SMALL USER_CHARGES @ATOM 1 Br1 5.1787 -7.4144 4.8172 Br 1 noname -0.0508 2 O1 2.7400 -1.2569 -1.2373 O.3 1 noname -0.3840 3 O2 5.6780 -1.4834 -0.6750 O.3 1 noname -0.2434 4 N1 0.4799 -4.6694 -1.3164 N.3 1 noname -0.3195 5 N2 6.2593 -3.2098 0.7277 N.2 1 noname -0.2206 6 C1 2.1054 -1.3030 0.0538 C.3 1 noname 0.1025 7 C2 3.2011 -0.9158 1.1557 C.3 1 noname 0.0660 8 C3 1.6601 -2.8243 0.0351 C.3 1 noname -0.0063 9 C4 0.9770 -0.2686 0.0349 C.2 1 noname -0.0267 10 C5 4.3199 -1.9350 1.3700 C.2 1 noname 0.0077 11 C6 3.7349 0.5079 1.1943 C.2 1 noname -0.0505 12 C7 0.4838 -3.2474 -0.8965 C.3 1 noname -0.0020 13 C8 -0.2144 -0.3207 0.8382 C.2 1 noname -0.0297 14 C9 1.1370 0.8844 -0.7914 C.2 1 noname -0.0426 15 C10 4.3250 -2.6844 2.5882 C.2 1 noname -0.0166 16 C11 5.3795 -2.2133 0.4571 C.2 1 noname 0.0586 17 C12 -1.2270 0.6815 0.6940 C.2 1 noname -0.0377 18 C13 4.4904 1.0876 0.1544 C.2 1 noname -0.0537 19 C14 3.5058 1.3595 2.3118 C.2 1 noname -0.0537 20 C15 0.1395 1.8745 -0.9078 C.2 1 noname -0.0528 21 C16 -0.4779 -1.3320 1.8196 C.2 1 noname -0.0440 22 C17 5.1729 -3.8018 2.7832 C.2 1 noname -0.0114 23 C18 -1.0448 1.7798 -0.1678 C.2 1 noname -0.0465 24 C19 6.1647 -4.0244 1.7983 C.2 1 noname 0.0262 25 C20 -2.4661 0.5798 1.3873 C.2 1 noname -0.0471 26 C21 5.0573 2.3667 0.2321 C.2 1 noname -0.0600 27 C22 4.0196 2.6699 2.3892 C.2 1 noname -0.0600 28 C23 -1.7027 -1.4257 2.5087 C.2 1 noname -0.0564 29 C24 4.8121 3.1768 1.3434 C.2 1 noname -0.0609 30 C25 -0.3604 -4.8024 -2.5163 C.3 1 noname -0.0164 31 C26 -2.7046 -0.4784 2.2830 C.2 1 noname -0.0569 32 C27 5.0140 -4.7416 3.8441 C.2 1 noname -0.0167 33 C28 7.0313 -5.1287 1.9150 C.2 1 noname -0.0047 34 C29 5.7493 -5.9607 3.7978 C.2 1 noname -0.0180 35 C30 6.8057 -6.1207 2.8803 C.2 1 noname -0.0237 36 C31 5.4749 -2.1620 -1.9315 C.3 1 noname 0.0440 37 H1 2.5491 -0.9959 2.0242 H 1 noname 0.0437 38 H2 1.4544 -3.1552 1.0531 H 1 noname 0.0313 39 H3 2.5304 -3.4217 -0.2366 H 1 noname 0.0313 40 H4 -0.4647 -3.0079 -0.4158 H 1 noname 0.0429 41 H5 0.5391 -2.6678 -1.8180 H 1 noname 0.0429 42 H6 2.0879 -1.4907 -1.9304 H 1 noname 0.2113 43 H7 2.0202 1.0279 -1.2963 H 1 noname 0.0626 44 H8 3.6809 -2.4274 3.3393 H 1 noname 0.0634 45 H9 4.6277 0.5749 -0.7026 H 1 noname 0.0625 46 H10 2.9667 1.0466 3.0941 H 1 noname 0.0625 47 H11 0.0946 -5.2453 -0.5651 H 1 noname 0.1218 48 H12 0.2715 2.6873 -1.5237 H 1 noname 0.0622 49 H13 0.2153 -2.0396 2.0644 H 1 noname 0.0629 50 H14 -1.7650 2.5093 -0.2844 H 1 noname 0.0629 51 H15 -3.2191 1.2711 1.2470 H 1 noname 0.0629 52 H16 5.6511 2.7114 -0.5181 H 1 noname 0.0622 53 H17 3.8472 3.2692 3.1942 H 1 noname 0.0622 54 H18 -1.8613 -2.1957 3.1756 H 1 noname 0.0622 55 H19 5.1939 4.1279 1.4028 H 1 noname 0.0622 56 H20 -0.3730 -5.8440 -2.8373 H 1 noname 0.0391 57 H21 -1.3761 -4.4808 -2.2860 H 1 noname 0.0391 58 H22 0.0453 -4.1810 -3.3146 H 1 noname 0.0391 59 H23 -3.5959 -0.5502 2.7760 H 1 noname 0.0622 60 H24 4.3449 -4.5913 4.6061 H 1 noname 0.0641 61 H25 7.7942 -5.2512 1.2442 H 1 noname 0.0645 62 H26 7.3724 -6.9724 2.8851 H 1 noname 0.0635 63 H27 5.7407 -1.4952 -2.7517 H 1 noname 0.0535 64 H28 4.4279 -2.4512 -2.0231 H 1 noname 0.0535 65 H29 6.1024 -3.0524 -1.9691 H 1 noname 0.0535 @BOND 1 1 34 1 2 6 2 1 3 2 42 1 4 3 16 1 5 3 36 1 6 4 12 1 7 4 30 1 8 4 47 1 9 5 16 1 10 5 24 2 11 6 7 1 12 6 8 1 13 6 9 1 14 7 10 1 15 7 11 1 16 7 37 1 17 8 12 1 18 8 38 1 19 8 39 1 20 9 13 1 21 9 14 2 22 10 15 1 23 10 16 2 24 11 18 2 25 11 19 1 26 12 40 1 27 12 41 1 28 13 17 1 29 13 21 2 30 14 20 1 31 14 43 1 32 15 22 2 33 15 44 1 34 17 23 1 35 17 25 2 36 18 26 1 37 18 45 1 38 19 27 2 39 19 46 1 40 20 23 2 41 20 48 1 42 21 28 1 43 21 49 1 44 22 24 1 45 22 32 1 46 23 50 1 47 24 33 1 48 25 31 1 49 25 51 1 50 26 29 2 51 26 52 1 52 27 29 1 53 27 53 1 54 28 31 2 55 28 54 1 56 29 55 1 57 30 56 1 58 30 57 1 59 30 58 1 60 31 59 1 61 32 34 2 62 32 60 1 63 33 35 2 64 33 61 1 65 34 35 1 66 35 62 1 67 36 63 1 68 36 64 1 69 36 65 1 @SUBSTRUCTURE 1 noname 1