@MOLECULE DB03771 48 50 1 SMALL USER_CHARGES @ATOM 1 Br1 5.0573 -4.7920 -0.4038 Br 1 noname -0.0508 2 C1 3.9196 -3.3309 -0.2648 C.2 1 noname -0.0164 3 C2 4.4297 -2.0414 -0.3592 C.2 1 noname -0.0295 4 C3 2.5578 -3.5269 -0.0663 C.2 1 noname -0.0295 5 C4 3.5781 -0.9477 -0.2551 C.2 1 noname -0.0324 6 C5 1.7062 -2.4332 0.0378 C.2 1 noname -0.0324 7 C6 2.2164 -1.1437 -0.0566 C.2 1 noname -0.0354 8 C7 1.3648 -0.0500 0.0475 C.2 1 noname 0.0276 9 C8 -0.0081 -0.0804 0.2448 C.2 1 noname 0.0087 10 C9 1.7203 1.2978 -0.0257 C.2 1 noname 0.0454 11 C10 -0.4587 1.2546 0.3097 C.2 1 noname 0.0425 12 C11 -0.9105 -1.1796 0.2439 C.2 1 noname -0.0180 13 O1 0.6107 2.0629 0.1440 O.3 1 noname -0.3787 14 C12 -1.8412 1.5798 0.4051 C.2 1 noname 0.0297 15 C13 -2.3137 -0.8750 0.2925 C.2 1 noname -0.0149 16 C14 -2.7716 0.4855 0.3816 C.2 1 noname 0.0201 17 O2 -4.0963 0.7380 0.4441 O.3 1 noname -0.2699 18 C15 -4.6103 0.8973 -0.8700 C.3 1 noname 0.0716 19 C16 -6.0135 1.1648 -0.8038 C.2 1 noname -0.0650 20 C17 -6.7087 1.3501 -1.9224 C.2 1 noname -0.0683 21 C18 -8.1119 1.6176 -1.8562 C.3 1 noname 0.0165 22 N1 -8.6411 1.7817 -3.2091 N.3 1 noname -0.2990 23 C19 -10.0757 2.0552 -3.1415 C.3 1 noname 0.0161 24 C20 -8.4142 0.5560 -3.9731 C.3 1 noname -0.0127 25 C21 -10.5933 2.2156 -4.4648 C.2 1 noname -0.0860 26 C22 -11.8854 2.4731 -4.6468 C.2 1 noname -0.0934 27 H1 5.4975 -1.8877 -0.5148 H 1 noname 0.0634 28 H2 2.1578 -4.5381 0.0077 H 1 noname 0.0634 29 H3 3.9781 0.0635 -0.3291 H 1 noname 0.0629 30 H4 0.6384 -2.5869 0.1934 H 1 noname 0.0629 31 H5 2.7214 1.6959 -0.1917 H 1 noname 0.0907 32 H6 -0.5444 -2.2056 0.2076 H 1 noname 0.0631 33 H7 -2.1709 2.6151 0.4917 H 1 noname 0.0678 34 H8 -3.0404 -1.6867 0.2615 H 1 noname 0.0650 35 H9 -4.1373 1.7875 -1.2847 H 1 noname 0.0617 36 H10 -4.4944 -0.0645 -1.3696 H 1 noname 0.0617 37 H11 -6.5717 1.2297 0.1302 H 1 noname 0.0597 38 H12 -6.1505 1.2853 -2.8564 H 1 noname 0.0586 39 H13 -8.5757 0.7255 -1.4355 H 1 noname 0.0474 40 H14 -8.2186 2.5774 -1.3506 H 1 noname 0.0474 41 H15 -10.5535 1.1661 -2.7299 H 1 noname 0.0474 42 H16 -10.1964 3.0180 -2.6450 H 1 noname 0.0474 43 H17 -8.2600 -0.2766 -3.2868 H 1 noname 0.0394 44 H18 -9.2818 0.3534 -4.6011 H 1 noname 0.0394 45 H19 -7.5315 0.6774 -4.6011 H 1 noname 0.0394 46 H20 -9.9828 2.1391 -5.3645 H 1 noname 0.0583 47 H21 -12.2304 3.5044 -4.7214 H 1 noname 0.0535 48 H22 -12.5993 1.6528 -4.7214 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 8 10 2 11 9 11 2 12 9 12 1 13 10 13 1 14 11 14 1 15 11 13 1 16 12 15 2 17 14 16 2 18 15 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 2 23 20 21 1 24 21 22 1 25 22 23 1 26 22 24 1 27 23 25 1 28 25 26 2 29 3 27 1 30 4 28 1 31 5 29 1 32 6 30 1 33 10 31 1 34 12 32 1 35 14 33 1 36 15 34 1 37 18 35 1 38 18 36 1 39 19 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 24 45 1 48 25 46 1 49 26 47 1 50 26 48 1 @SUBSTRUCTURE 1 noname 1