@MOLECULE 76958011 56 59 1 SMALL USER_CHARGES @ATOM 1 Br1 -2.8033 -1.8592 4.2079 Br 1 noname -0.0508 2 Br2 -0.3476 2.2136 -13.8909 Br 1 noname -0.0508 3 O1 -0.1507 1.9359 -0.7510 O.3 1 noname -0.3730 4 N1 -1.8753 0.8271 -4.4908 N.3 1 noname -0.3031 5 N2 -0.1473 1.4320 -8.0206 N.3 1 noname -0.1352 6 C1 -1.7648 1.7360 -5.6823 C.3 1 noname 0.0118 7 C2 -2.1604 0.8704 -6.9287 C.3 1 noname -0.0242 8 C3 -0.3277 2.4136 -5.7333 C.3 1 noname -0.0242 9 C4 0.1911 2.5570 -7.1474 C.3 1 noname 0.0046 10 C5 -0.8882 0.2666 -7.6065 C.3 1 noname 0.0046 11 C6 -1.7362 1.6019 -3.2370 C.3 1 noname 0.0010 12 C7 -1.9247 0.7055 -1.9943 C.3 1 noname -0.0096 13 C8 -1.5493 1.5099 -0.7536 C.3 1 noname 0.0841 14 C9 -1.0177 -0.4220 -4.5875 C.3 1 noname -0.0130 15 C10 0.0009 1.5513 -9.3423 C.2 1 noname -0.0314 16 C11 -1.8609 0.6996 0.4390 C.2 1 noname -0.0408 17 C12 -0.8347 -0.1024 1.0063 C.2 1 noname -0.0349 18 C13 0.5761 -0.0822 0.5222 C.3 1 noname 0.0240 19 C14 0.8561 0.8954 -0.6432 C.3 1 noname 0.0516 20 C15 0.6051 0.5688 -10.1762 C.2 1 noname -0.0590 21 C16 -0.7103 2.6433 -9.8751 C.2 1 noname -0.0590 22 C17 -3.1516 0.7285 0.9963 C.2 1 noname -0.0413 23 C18 -1.1467 -0.8964 2.1249 C.2 1 noname -0.0331 24 C19 -3.4211 -0.0238 2.1431 C.2 1 noname -0.0380 25 C20 -2.4273 -0.8461 2.6974 C.2 1 noname -0.0233 26 C21 0.4852 0.7556 -11.5574 C.2 1 noname -0.0391 27 C22 -0.7715 2.8396 -11.2240 C.2 1 noname -0.0391 28 C23 -0.1852 1.8930 -12.0764 C.2 1 noname -0.0555 29 H1 -2.5063 2.5580 -5.6268 H 1 noname 0.0467 30 H2 -2.8610 0.0797 -6.6393 H 1 noname 0.0296 31 H3 -2.7408 1.4675 -7.6429 H 1 noname 0.0296 32 H4 -0.3535 3.4121 -5.2655 H 1 noname 0.0296 33 H5 0.4372 1.8410 -5.2033 H 1 noname 0.0296 34 H6 -1.2614 -0.3934 -8.4061 H 1 noname 0.0435 35 H7 -0.2103 -0.3509 -6.9931 H 1 noname 0.0435 36 H8 -0.4351 3.3962 -7.4124 H 1 noname 0.0435 37 H9 1.2298 2.9167 -7.2337 H 1 noname 0.0435 38 H10 -2.5052 2.3952 -3.2194 H 1 noname 0.0431 39 H11 -0.7485 2.0771 -3.2092 H 1 noname 0.0431 40 H12 -2.9376 0.2889 -2.0215 H 1 noname 0.0309 41 H13 -1.2374 -0.1269 -1.9444 H 1 noname 0.0309 42 H14 -2.1631 2.4062 -0.7979 H 1 noname 0.0655 43 H15 -1.0317 -1.0695 -3.7466 H 1 noname 0.0394 44 H16 -1.3568 -1.0831 -5.3927 H 1 noname 0.0394 45 H17 0.0123 -0.1253 -4.7855 H 1 noname 0.0394 46 H18 0.8750 -1.0893 0.2315 H 1 noname 0.0339 47 H19 1.1872 0.1702 1.3888 H 1 noname 0.0339 48 H20 0.9060 0.3396 -1.5795 H 1 noname 0.0570 49 H21 1.8453 1.3395 -0.5318 H 1 noname 0.0570 50 H22 -3.8843 1.3114 0.5845 H 1 noname 0.0626 51 H23 1.0540 -0.2939 -9.7949 H 1 noname 0.0639 52 H24 -1.2449 3.2759 -9.2854 H 1 noname 0.0639 53 H25 -0.4390 -1.4964 2.5508 H 1 noname 0.0637 54 H26 -4.3404 0.0338 2.5752 H 1 noname 0.0634 55 H27 0.8709 0.0747 -12.2040 H 1 noname 0.0635 56 H28 -1.2643 3.6749 -11.5251 H 1 noname 0.0635 @BOND 1 1 25 1 2 2 28 1 3 3 13 1 4 3 19 1 5 4 6 1 6 4 11 1 7 4 14 1 8 5 9 1 9 5 10 1 10 5 15 1 11 6 7 1 12 6 8 1 13 6 29 1 14 7 10 1 15 7 30 1 16 7 31 1 17 8 9 1 18 8 32 1 19 8 33 1 20 9 36 1 21 9 37 1 22 10 34 1 23 10 35 1 24 11 12 1 25 11 38 1 26 11 39 1 27 13 12 1 28 12 40 1 29 12 41 1 30 13 16 1 31 13 42 1 32 14 43 1 33 14 44 1 34 14 45 1 35 15 20 2 36 15 21 1 37 16 17 2 38 16 22 1 39 17 18 1 40 17 23 1 41 18 19 1 42 18 46 1 43 18 47 1 44 19 48 1 45 19 49 1 46 20 26 1 47 20 51 1 48 21 27 2 49 21 52 1 50 22 24 2 51 22 50 1 52 23 25 2 53 23 53 1 54 24 25 1 55 24 54 1 56 26 28 2 57 26 55 1 58 27 28 1 59 27 56 1 @SUBSTRUCTURE 1 noname 1