@MOLECULE 57483909 46 48 1 SMALL USER_CHARGES @ATOM 1 Br1 -4.6528 0.9559 0.6739 Br 1 noname -0.0478 2 O1 -0.6975 -2.3234 -0.5996 O.3 1 noname -0.2780 3 O2 -2.2601 2.9291 0.8597 O.3 1 noname -0.2729 4 O3 5.8317 -3.6987 1.9936 O.3 1 noname -0.2753 5 N1 2.7209 -1.5516 0.0816 N.3 1 noname -0.3119 6 C1 1.2491 0.3814 -0.2282 C.3 1 noname 0.0320 7 C2 0.8216 1.8250 0.2538 C.3 1 noname 0.0303 8 C3 -0.1579 -0.0134 -0.0165 C.2 1 noname -0.0164 9 C4 -0.5454 1.2824 0.3452 C.2 1 noname -0.0112 10 C5 2.3959 -0.2230 0.5980 C.3 1 noname 0.0028 11 C6 -1.0799 -1.0885 -0.2108 C.2 1 noname -0.0088 12 C7 -1.8984 1.6659 0.5499 C.2 1 noname 0.0064 13 C8 -2.4514 -0.7376 0.0446 C.2 1 noname -0.0050 14 C9 -2.8511 0.5986 0.4001 C.2 1 noname 0.0053 15 C10 3.8115 -2.1265 0.8674 C.3 1 noname 0.0232 16 C11 4.1360 -3.4533 0.3517 C.2 1 noname -0.0191 17 C12 -0.4162 -3.1143 0.5458 C.3 1 noname 0.0423 18 C13 -2.5029 3.6584 -0.3343 C.3 1 noname 0.0424 19 C14 5.1484 -4.2001 0.9428 C.2 1 noname 0.0077 20 C15 3.4326 -3.9696 -0.7303 C.2 1 noname -0.0436 21 C16 5.4574 -5.4633 0.4518 C.2 1 noname -0.0289 22 C17 3.7415 -5.2328 -1.2212 C.2 1 noname -0.0706 23 C18 4.7539 -5.9797 -0.6301 C.2 1 noname -0.0516 24 C19 5.1805 -4.0666 3.2006 C.3 1 noname 0.0423 25 H1 1.4563 0.3221 -1.3136 H 1 noname 0.0369 26 H2 0.8813 2.5202 -0.5837 H 1 noname 0.0323 27 H3 1.1643 2.2092 1.2145 H 1 noname 0.0323 28 H4 2.0892 -0.3035 1.6408 H 1 noname 0.0434 29 H5 3.2735 0.4195 0.5259 H 1 noname 0.0434 30 H6 3.0084 -1.4761 -0.8962 H 1 noname 0.1225 31 H7 -3.1660 -1.4617 -0.0287 H 1 noname 0.0663 32 H8 3.5049 -2.2070 1.9102 H 1 noname 0.0479 33 H9 4.6891 -1.4840 0.7953 H 1 noname 0.0479 34 H10 -0.1074 -4.1114 0.2319 H 1 noname 0.0535 35 H11 -1.3105 -3.1888 1.1644 H 1 noname 0.0535 36 H12 0.3852 -2.6497 1.1202 H 1 noname 0.0535 37 H13 -2.7949 4.6783 -0.0841 H 1 noname 0.0535 38 H14 -3.3040 3.1786 -0.8965 H 1 noname 0.0535 39 H15 -1.5961 3.6780 -0.9388 H 1 noname 0.0535 40 H16 2.6897 -3.4216 -1.1640 H 1 noname 0.0626 41 H17 6.2003 -6.0114 0.8856 H 1 noname 0.0650 42 H18 3.2253 -5.6117 -2.0151 H 1 noname 0.0622 43 H19 4.9806 -6.9066 -0.9904 H 1 noname 0.0623 44 H20 5.7321 -3.6617 4.0491 H 1 noname 0.0535 45 H21 4.1663 -3.6672 3.2027 H 1 noname 0.0535 46 H22 5.1432 -5.1533 3.2767 H 1 noname 0.0535 @BOND 1 1 14 1 2 2 11 1 3 2 17 1 4 3 12 1 5 3 18 1 6 4 19 1 7 4 24 1 8 5 10 1 9 5 15 1 10 5 30 1 11 6 7 1 12 6 8 1 13 6 10 1 14 6 25 1 15 7 9 1 16 7 26 1 17 7 27 1 18 8 9 2 19 8 11 1 20 9 12 1 21 10 28 1 22 10 29 1 23 11 13 2 24 12 14 2 25 13 14 1 26 13 31 1 27 15 16 1 28 15 32 1 29 15 33 1 30 16 19 1 31 16 20 2 32 17 34 1 33 17 35 1 34 17 36 1 35 18 37 1 36 18 38 1 37 18 39 1 38 19 21 2 39 20 22 1 40 20 40 1 41 21 23 1 42 21 41 1 43 22 23 2 44 22 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 24 46 1 @SUBSTRUCTURE 1 noname 1