@MOLECULE 72792428 55 56 1 SMALL USER_CHARGES @ATOM 1 Br1 3.2521 6.6358 -3.0601 Br 1 noname -0.0508 2 O1 1.6560 0.7895 -3.4641 O.3 1 noname -0.1987 3 O2 -0.5306 -0.8984 -1.1375 O.3 1 noname -0.2502 4 O3 -0.5165 1.1088 -2.9631 O.2 1 noname -0.2433 5 O4 -0.6898 3.6242 0.2918 O.3 1 noname -0.2046 6 O5 2.1761 -1.4611 1.5759 O.3 1 noname -0.2241 7 O6 0.2856 -2.0617 1.6470 O.2 1 noname -0.2548 8 N1 1.0526 -1.4757 0.9947 N.2 1 noname -0.2008 9 C1 3.0353 2.8443 -6.2797 C.3 1 noname -0.0511 10 C2 4.4682 3.1547 -6.7170 C.3 1 noname -0.0535 11 C3 3.0631 1.9396 -5.0462 C.3 1 noname -0.0289 12 C4 4.4404 4.0595 -7.9505 C.3 1 noname -0.0561 13 C5 1.6302 1.6292 -4.6090 C.3 1 noname 0.0565 14 C6 5.8734 4.3699 -8.3877 C.3 1 noname -0.0654 15 C7 0.4318 -0.9654 -2.1794 C.3 1 noname 0.1470 16 C8 0.4993 0.3832 -2.8988 C.2 1 noname 0.1553 17 C9 0.0486 -2.0053 -3.1298 C.3 1 noname -0.0284 18 C10 -0.1763 0.0631 -0.2587 C.2 1 noname 0.0570 19 C11 0.6342 -0.2511 0.8260 C.2 1 noname 0.0363 20 C12 -0.6219 1.3674 -0.4385 C.2 1 noname 0.0204 21 C13 -0.2570 2.3575 0.4664 C.2 1 noname 0.0090 22 C14 0.9991 0.7389 1.7308 C.2 1 noname 0.0090 23 C15 0.5535 2.0432 1.5510 C.2 1 noname -0.0201 24 C16 0.1990 4.3033 -0.4640 C.2 1 noname 0.0064 25 C17 1.3462 3.6689 -0.9263 C.2 1 noname -0.0155 26 C18 -0.0329 5.6369 -0.7800 C.2 1 noname -0.0155 27 C19 2.2614 4.3681 -1.7045 C.2 1 noname -0.0245 28 C20 0.8823 6.3361 -1.5582 C.2 1 noname -0.0245 29 C21 2.0295 5.7017 -2.0205 C.2 1 noname -0.0305 30 H1 2.5098 2.3384 -7.0897 H 1 noname 0.0267 31 H2 2.5201 3.7737 -6.0371 H 1 noname 0.0267 32 H3 4.9835 2.2253 -6.9596 H 1 noname 0.0266 33 H4 4.9937 3.6607 -5.9071 H 1 noname 0.0266 34 H5 3.5783 1.0102 -5.2889 H 1 noname 0.0290 35 H6 3.5886 2.4456 -4.2363 H 1 noname 0.0290 36 H7 3.9149 3.5535 -8.7604 H 1 noname 0.0264 37 H8 3.9252 4.9889 -7.7078 H 1 noname 0.0264 38 H9 1.1047 1.1232 -5.4189 H 1 noname 0.0573 39 H10 1.1149 2.5586 -4.3663 H 1 noname 0.0573 40 H11 5.8536 5.0144 -9.2665 H 1 noname 0.0230 41 H12 6.3886 3.4405 -8.6304 H 1 noname 0.0230 42 H13 6.3989 4.8758 -7.5778 H 1 noname 0.0230 43 H14 1.4086 -1.2013 -1.7571 H 1 noname 0.0716 44 H15 0.7873 -2.0568 -3.9296 H 1 noname 0.0262 45 H16 -0.9282 -1.7695 -3.5521 H 1 noname 0.0262 46 H17 0.0005 -2.9661 -2.6173 H 1 noname 0.0262 47 H18 -1.2167 1.5980 -1.2344 H 1 noname 0.0679 48 H19 1.5939 0.5083 2.5267 H 1 noname 0.0658 49 H20 0.8212 2.7697 2.2150 H 1 noname 0.0651 50 H21 1.5164 2.6903 -0.6944 H 1 noname 0.0650 51 H22 -0.8747 6.1024 -0.4408 H 1 noname 0.0650 52 H23 3.1032 3.9026 -2.0437 H 1 noname 0.0635 53 H24 0.7121 7.3147 -1.7901 H 1 noname 0.0635 54 H25 2.4903 -2.3806 1.7027 H 1 noname 0.2597 55 H26 1.1376 -1.8935 0.1626 H 1 noname 0.2776 @BOND 1 1 29 1 2 2 13 1 3 2 16 1 4 3 15 1 5 3 18 1 6 4 16 2 7 5 21 1 8 5 24 1 9 6 8 1 10 6 54 1 11 7 8 2 12 8 19 1 13 8 55 1 14 9 10 1 15 9 11 1 16 9 30 1 17 9 31 1 18 10 12 1 19 10 32 1 20 10 33 1 21 11 13 1 22 11 34 1 23 11 35 1 24 12 14 1 25 12 36 1 26 12 37 1 27 13 38 1 28 13 39 1 29 14 40 1 30 14 41 1 31 14 42 1 32 15 16 1 33 15 17 1 34 15 43 1 35 17 44 1 36 17 45 1 37 17 46 1 38 18 19 2 39 18 20 1 40 19 22 1 41 20 21 2 42 20 47 1 43 21 23 1 44 22 23 2 45 22 48 1 46 23 49 1 47 24 25 2 48 24 26 1 49 25 27 1 50 25 50 1 51 26 28 2 52 26 51 1 53 27 29 2 54 27 52 1 55 28 29 1 56 28 53 1 @SUBSTRUCTURE 1 noname 1