@MOLECULE 50373209 50 53 1 SMALL USER_CHARGES @ATOM 1 Br1 3.9446 0.4813 -1.0017 Br 1 noname -0.0508 2 C1 2.1928 0.8430 -0.5654 C.2 1 noname -0.0017 3 C2 1.3605 -0.2944 -0.5952 C.2 1 noname -0.0037 4 C3 1.7384 2.1374 -0.2049 C.2 1 noname -0.0170 5 C4 -0.0219 -0.1902 -0.2847 C.2 1 noname 0.0128 6 C5 0.3794 2.3049 0.1101 C.2 1 noname -0.0035 7 C6 -0.9116 -1.3410 -0.3531 C.2 1 noname 0.0162 8 C7 -0.4712 1.1464 0.0512 C.2 1 noname 0.0079 9 C8 -2.3201 -1.0431 -0.1641 C.2 1 noname 0.0407 10 C9 -0.4676 -2.7464 -0.6956 C.2 1 noname -0.0383 11 C10 -1.8361 1.3151 0.3228 C.2 1 noname 0.0457 12 N1 -2.7064 0.2530 0.1946 N.3 1 noname 0.0523 13 C11 -3.3667 -2.0630 -0.3745 C.2 1 noname 0.1070 14 C12 -1.1296 -3.9476 -0.1971 C.2 1 noname -0.0412 15 C13 0.6517 -3.0148 -1.5771 C.2 1 noname -0.0412 16 O1 -2.2318 2.4752 0.6735 O.2 1 noname -0.2896 17 C14 -4.0690 0.5727 0.5139 C.3 1 noname 0.0155 18 O2 -4.2437 -2.2985 0.4882 O.2 1 noname -0.2510 19 O3 -3.5784 -2.8899 -1.4407 O.3 1 noname -0.2046 20 C15 -0.7976 -5.2885 -0.5847 C.2 1 noname -0.0558 21 C16 1.0976 -4.3247 -1.9396 C.2 1 noname -0.0558 22 C17 -5.0006 0.8969 -0.6705 C.3 1 noname -0.0141 23 C18 -3.3096 -2.5886 -2.8018 C.3 1 noname 0.0457 24 C19 0.3344 -5.4278 -1.4430 C.2 1 noname -0.0546 25 C20 -6.4290 1.0950 -0.3244 C.2 1 noname -0.0544 26 C21 -7.2515 1.4946 -1.4269 C.2 1 noname -0.0569 27 C22 -6.9988 0.9204 0.9931 C.2 1 noname -0.0569 28 C23 -8.6455 1.7342 -1.2241 C.2 1 noname -0.0605 29 C24 -8.3877 1.1557 1.2081 C.2 1 noname -0.0605 30 C25 -9.1855 1.5614 0.0918 C.2 1 noname -0.0616 31 H1 1.7888 -1.2611 -0.8601 H 1 noname 0.0641 32 H2 2.4204 2.9870 -0.1705 H 1 noname 0.0634 33 H3 0.0021 3.2892 0.3876 H 1 noname 0.0631 34 H4 -1.9388 -3.8339 0.5243 H 1 noname 0.0629 35 H5 1.1977 -2.1704 -1.9979 H 1 noname 0.0629 36 H6 -4.4495 -0.3417 0.9690 H 1 noname 0.0443 37 H7 -3.9889 1.4840 1.1065 H 1 noname 0.0443 38 H8 -1.3720 -6.1510 -0.2467 H 1 noname 0.0622 39 H9 1.9777 -4.4752 -2.5649 H 1 noname 0.0622 40 H10 -4.6740 1.8612 -1.0599 H 1 noname 0.0329 41 H11 -4.9915 0.0176 -1.3147 H 1 noname 0.0329 42 H12 -3.1985 -3.5157 -3.3641 H 1 noname 0.0536 43 H13 -4.1350 -2.0094 -3.2156 H 1 noname 0.0536 44 H14 -2.3888 -2.0094 -2.8707 H 1 noname 0.0536 45 H15 0.6333 -6.4343 -1.7360 H 1 noname 0.0622 46 H16 -6.8171 1.6161 -2.4192 H 1 noname 0.0625 47 H17 -6.3761 0.6086 1.8316 H 1 noname 0.0625 48 H18 -9.2820 2.0417 -2.0538 H 1 noname 0.0622 49 H19 -8.8269 1.0291 2.1976 H 1 noname 0.0622 50 H20 -10.2480 1.7463 0.2502 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 2 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 10 14 2 15 10 15 1 16 11 16 2 17 11 12 1 18 12 17 1 19 13 18 2 20 13 19 1 21 14 20 1 22 15 21 2 23 17 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 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 3 31 1 35 4 32 1 36 6 33 1 37 14 34 1 38 15 35 1 39 17 36 1 40 17 37 1 41 20 38 1 42 21 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 23 44 1 48 24 45 1 49 26 46 1 50 27 47 1 51 28 48 1 52 29 49 1 53 30 50 1 @SUBSTRUCTURE 1 noname 1