@MOLECULE 69872672 51 54 1 SMALL USER_CHARGES @ATOM 1 Br1 2.9152 -0.0425 0.2486 Br 1 noname -0.0805 2 O1 -8.4526 -1.1794 2.9676 O.3 1 noname -0.3930 3 O2 1.0708 -0.4569 -2.2770 O.2 1 noname -0.2922 4 C1 -3.6404 -0.3447 0.2283 C.3 1 noname -0.0325 5 C2 -5.0950 0.2201 0.5777 C.3 1 noname -0.0264 6 C3 -2.4875 0.4646 1.0043 C.3 1 noname -0.0342 7 C4 -1.0837 -0.0061 0.4779 C.3 1 noname -0.0244 8 C5 -5.2251 0.1830 2.1751 C.3 1 noname -0.0332 9 C6 -0.9767 0.3180 -1.0598 C.3 1 noname 0.0305 10 C7 -3.3800 -0.5900 -1.3203 C.3 1 noname -0.0487 11 C8 -2.7286 0.4452 2.5529 C.3 1 noname -0.0496 12 C9 -1.8994 -0.6781 -1.8044 C.3 1 noname -0.0403 13 C10 -4.1377 0.9947 2.9493 C.3 1 noname -0.0495 14 C11 -6.2737 -0.5735 -0.1287 C.3 1 noname -0.0449 15 C12 0.2209 0.5313 1.1129 C.3 1 noname -0.0295 16 C13 -6.6629 0.4529 2.7223 C.3 1 noname -0.0236 17 C14 -5.3273 1.6490 -0.0179 C.3 1 noname -0.0591 18 C15 0.5193 0.1019 -1.3043 C.2 1 noname 0.1468 19 C16 1.1838 0.7362 -0.0674 C.3 1 noname 0.0740 20 C17 -7.3276 -1.2401 0.8064 C.3 1 noname -0.0264 21 C18 -7.7895 -0.3620 2.0144 C.3 1 noname 0.0544 22 C19 -1.2806 1.7633 -1.5970 C.3 1 noname -0.0524 23 H1 -3.5971 -1.3708 0.6261 H 1 noname 0.0311 24 H2 -2.5394 1.5331 0.7797 H 1 noname 0.0309 25 H3 -1.0231 -1.0968 0.6493 H 1 noname 0.0316 26 H4 -5.0700 -0.8634 2.4768 H 1 noname 0.0309 27 H5 -3.9080 0.1658 -1.9017 H 1 noname 0.0270 28 H6 -3.8852 -1.5124 -1.6065 H 1 noname 0.0270 29 H7 -2.6179 -0.5733 2.9251 H 1 noname 0.0270 30 H8 -1.9553 1.0277 3.0536 H 1 noname 0.0270 31 H9 -1.8553 -0.4829 -2.8759 H 1 noname 0.0277 32 H10 -1.5464 -1.6793 -1.5574 H 1 noname 0.0277 33 H11 -4.2872 0.8713 4.0220 H 1 noname 0.0270 34 H12 -4.2347 2.0424 2.6647 H 1 noname 0.0270 35 H13 -6.7798 0.0822 -0.8373 H 1 noname 0.0273 36 H14 -5.8400 -1.3434 -0.7669 H 1 noname 0.0273 37 H15 0.0237 1.4905 1.5917 H 1 noname 0.0285 38 H16 0.5883 -0.1975 1.8354 H 1 noname 0.0285 39 H17 -6.8850 1.5176 2.6508 H 1 noname 0.0296 40 H18 -6.6871 0.2498 3.7929 H 1 noname 0.0296 41 H19 -6.3278 1.9935 0.2438 H 1 noname 0.0236 42 H20 -5.2283 1.6110 -1.1027 H 1 noname 0.0236 43 H21 -4.5875 2.3375 0.3906 H 1 noname 0.0236 44 H22 1.2856 1.8100 -0.2377 H 1 noname 0.0504 45 H23 -8.1970 -1.5376 0.2202 H 1 noname 0.0293 46 H24 -6.8319 -2.1076 1.2421 H 1 noname 0.0293 47 H25 -8.5088 0.3757 1.6587 H 1 noname 0.0600 48 H26 -1.1519 1.7833 -2.6792 H 1 noname 0.0240 49 H27 -2.3063 2.0353 -1.3479 H 1 noname 0.0240 50 H28 -0.5943 2.4739 -1.1363 H 1 noname 0.0240 51 H29 -9.1602 -1.6913 2.5230 H 1 noname 0.2104 @BOND 1 19 1 1 2 21 2 1 3 2 51 1 4 3 18 2 5 4 5 1 6 4 6 1 7 4 10 1 8 4 23 1 9 5 8 1 10 5 14 1 11 5 17 1 12 6 7 1 13 6 11 1 14 6 24 1 15 7 9 1 16 7 15 1 17 7 25 1 18 8 13 1 19 8 16 1 20 8 26 1 21 9 12 1 22 9 18 1 23 9 22 1 24 10 12 1 25 10 27 1 26 10 28 1 27 11 13 1 28 11 29 1 29 11 30 1 30 12 31 1 31 12 32 1 32 13 33 1 33 13 34 1 34 14 20 1 35 14 35 1 36 14 36 1 37 15 19 1 38 15 37 1 39 15 38 1 40 16 21 1 41 16 39 1 42 16 40 1 43 17 41 1 44 17 42 1 45 17 43 1 46 18 19 1 47 19 44 1 48 20 21 1 49 20 45 1 50 20 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 22 50 1 @SUBSTRUCTURE 1 noname 1