@MOLECULE DB02809 55 56 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.1113 -1.7892 -0.8383 Br 1 noname -0.0451 2 C1 0.7978 -0.1703 -0.8093 C.2 1 noname 0.0274 3 C2 1.6130 0.1506 0.3365 C.2 1 noname 0.0337 4 C3 0.6648 0.7236 -1.9333 C.2 1 noname 0.0336 5 O1 1.7428 -0.7228 1.3577 O.3 1 noname -0.2667 6 C4 2.2812 1.4161 0.3662 C.2 1 noname -0.0324 7 O2 -0.0798 0.3787 -3.0053 O.3 1 noname -0.2690 8 C5 1.3402 1.9848 -1.8864 C.2 1 noname -0.0325 9 C6 0.7255 -0.4820 2.3187 C.3 1 noname 0.0534 10 C7 2.1135 2.3239 -0.7292 C.2 1 noname -0.0326 11 C8 -1.4177 0.8133 -2.8119 C.3 1 noname 0.0423 12 C9 0.8726 -1.4718 3.4761 C.3 1 noname -0.0291 13 C10 2.5955 3.7117 -0.5802 C.3 1 noname 0.0622 14 C11 -0.2235 -1.2123 4.5115 C.3 1 noname -0.0486 15 C12 1.6147 4.6405 0.0641 C.2 1 noname 0.0166 16 C13 -0.0764 -2.2022 5.6689 C.3 1 noname -0.0032 17 C14 1.9599 5.9994 0.2630 C.2 1 noname 0.0591 18 C15 0.3104 4.2871 0.5197 C.2 1 noname 0.1380 19 C16 -0.2049 -3.6311 5.1373 C.2 1 noname -0.0694 20 C17 -1.1223 -1.9546 6.6569 C.3 1 noname -0.0512 21 N1 1.0918 6.8844 0.8490 N.2 1 noname -0.1978 22 N2 3.1654 6.4314 -0.1316 N.3 1 noname -0.1103 23 N3 -0.5333 5.1897 1.1000 N.2 1 noname -0.1016 24 O3 0.7399 -4.4374 5.2776 O.2 1 noname -0.4805 25 O4 -1.3386 -4.0211 4.5168 O.3 1 noname -0.4805 26 C18 -0.9752 -2.9444 7.8143 C.3 1 noname -0.0149 27 C19 -0.1540 6.4918 1.2703 C.2 1 noname 0.2037 28 C20 -2.0212 -2.6968 8.8024 C.2 1 noname -0.0708 29 N4 -0.9870 7.3729 1.8407 N.3 1 noname -0.0290 30 O5 -2.0843 -3.3985 9.8349 O.2 1 noname -0.4816 31 O6 -2.9201 -1.7100 8.6009 O.3 1 noname -0.4816 32 H1 2.9111 1.6857 1.2139 H 1 noname 0.0653 33 H2 1.2665 2.6797 -2.7230 H 1 noname 0.0653 34 H3 0.9202 0.5190 2.7037 H 1 noname 0.0571 35 H4 -0.2134 -0.6965 1.8082 H 1 noname 0.0571 36 H5 -1.6270 0.8813 -1.7443 H 1 noname 0.0535 37 H6 -1.5517 1.7926 -3.2715 H 1 noname 0.0535 38 H7 -2.1016 0.0997 -3.2715 H 1 noname 0.0535 39 H8 0.6893 -2.4649 3.0660 H 1 noname 0.0290 40 H9 1.8229 -1.2494 3.9614 H 1 noname 0.0290 41 H10 3.4447 3.6528 0.1006 H 1 noname 0.0369 42 H11 2.7360 4.0811 -1.5960 H 1 noname 0.0369 43 H12 -0.0402 -0.2192 4.9216 H 1 noname 0.0267 44 H13 -1.1738 -1.4347 4.0262 H 1 noname 0.0267 45 H14 0.8788 -2.0637 6.1754 H 1 noname 0.0288 46 H15 -0.0633 3.2681 0.4185 H 1 noname 0.1267 47 H16 -0.9320 -0.9564 7.0512 H 1 noname 0.0262 48 H17 -2.0656 -2.1719 6.1558 H 1 noname 0.0262 49 H18 3.9148 5.7707 -0.2803 H 1 noname 0.1258 50 H19 3.3247 7.4176 -0.2803 H 1 noname 0.1258 51 H20 -1.4481 4.8909 1.4067 H 1 noname 0.2956 52 H21 -1.1656 -3.9426 7.4200 H 1 noname 0.0252 53 H22 -0.0320 -2.7271 8.3155 H 1 noname 0.0252 54 H23 -0.6653 8.3058 2.0557 H 1 noname 0.1314 55 H24 -1.9365 7.1040 2.0557 H 1 noname 0.1314 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 8 10 1 12 9 12 1 13 10 13 1 14 12 14 1 15 13 15 1 16 16 14 1 17 15 17 2 18 15 18 1 19 16 19 1 20 16 20 1 21 17 21 1 22 17 22 1 23 18 23 2 24 19 24 2 25 19 25 1 26 20 26 1 27 21 27 2 28 23 27 1 29 26 28 1 30 27 29 1 31 28 30 2 32 28 31 1 33 6 32 1 34 8 33 1 35 9 34 1 36 9 35 1 37 11 36 1 38 11 37 1 39 11 38 1 40 12 39 1 41 12 40 1 42 13 41 1 43 13 42 1 44 14 43 1 45 14 44 1 46 16 45 1 47 18 46 1 48 20 47 1 49 20 48 1 50 22 49 1 51 22 50 1 52 23 51 1 53 26 52 1 54 26 53 1 55 29 54 1 56 29 55 1 @SUBSTRUCTURE 1 noname 1