@MOLECULE 32463 50 53 1 SMALL USER_CHARGES @ATOM 1 Br1 6.5866 -4.7470 2.8830 Br 1 noname -0.0225 2 C1 5.0270 -3.9276 2.2959 C.2 1 noname 0.0950 3 O1 4.7649 -2.6017 2.3342 O.3 1 noname -0.3067 4 C2 3.9303 -4.5692 1.7426 C.2 1 noname 0.0400 5 C3 3.5353 -2.4143 1.8221 C.2 1 noname 0.0934 6 C4 2.9622 -3.6079 1.4337 C.2 1 noname 0.0499 7 C5 3.0173 -1.0494 1.7868 C.2 1 noname 0.1266 8 O2 3.6162 -0.1230 2.3746 O.2 1 noname -0.2628 9 N1 1.8151 -0.7982 1.0677 N.3 1 noname -0.1284 10 C6 1.3688 0.3845 0.5323 C.2 1 noname -0.0225 11 C7 0.2832 0.3849 -0.4344 C.2 1 noname 0.0224 12 C8 2.0110 1.6252 0.8810 C.2 1 noname -0.0353 13 N2 -0.3982 -0.7678 -0.7952 N.3 1 noname -0.1163 14 C9 -0.0846 1.6158 -1.0868 C.2 1 noname -0.0171 15 C10 1.6120 2.8224 0.2487 C.2 1 noname -0.0750 16 C11 0.3681 -1.9023 -1.3097 C.3 1 noname 0.0160 17 C12 -1.8643 -0.7903 -0.7285 C.3 1 noname 0.0160 18 Cl1 -1.2941 1.6296 -2.2627 Cl 1 noname -0.0802 19 C13 0.5813 2.8151 -0.7292 C.2 1 noname -0.0309 20 C14 -0.4672 -2.8962 -2.1484 C.3 1 noname 0.0118 21 C15 -2.4250 -1.2262 -2.1218 C.3 1 noname 0.0118 22 N3 -1.4568 -2.0803 -2.9176 N.3 1 noname -0.2964 23 C16 -2.1976 -2.9022 -3.9149 C.3 1 noname 0.0235 24 C17 -1.4962 -3.5263 -5.0699 C.2 1 noname -0.0487 25 C18 -2.1686 -4.5226 -5.8637 C.2 1 noname -0.0531 26 C19 -0.1348 -3.1990 -5.3410 C.2 1 noname -0.0531 27 C20 -1.4643 -5.2470 -6.8774 C.2 1 noname -0.0595 28 C21 0.5767 -3.9109 -6.3535 C.2 1 noname -0.0595 29 C22 -0.0871 -4.9324 -7.1016 C.2 1 noname -0.0613 30 H1 3.8442 -5.6434 1.5789 H 1 noname 0.0657 31 H2 1.9783 -3.7561 0.9886 H 1 noname 0.0653 32 H3 1.1860 -1.5734 0.9149 H 1 noname 0.1375 33 H4 2.8039 1.6584 1.6281 H 1 noname 0.0639 34 H5 2.1028 3.7579 0.5172 H 1 noname 0.0623 35 H6 1.1014 -1.4588 -1.9833 H 1 noname 0.0448 36 H7 0.6992 -2.4391 -0.4208 H 1 noname 0.0448 37 H8 -2.1172 -1.5664 -0.0061 H 1 noname 0.0448 38 H9 -2.1698 0.2407 -0.5503 H 1 noname 0.0448 39 H10 0.2958 3.7482 -1.2149 H 1 noname 0.0638 40 H11 0.1964 -3.3590 -2.8788 H 1 noname 0.0444 41 H12 -1.0383 -3.5187 -1.4596 H 1 noname 0.0444 42 H13 -3.2823 -1.8696 -1.9237 H 1 noname 0.0444 43 H14 -2.5515 -0.3137 -2.7045 H 1 noname 0.0444 44 H15 -2.5719 -3.7490 -3.3397 H 1 noname 0.0481 45 H16 -2.8970 -2.2026 -4.3727 H 1 noname 0.0481 46 H17 -3.2250 -4.7313 -5.6950 H 1 noname 0.0626 47 H18 0.3598 -2.4084 -4.7768 H 1 noname 0.0626 48 H19 -1.9639 -6.0183 -7.4636 H 1 noname 0.0622 49 H20 1.6219 -3.6755 -6.5546 H 1 noname 0.0622 50 H21 0.4691 -5.4837 -7.8597 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 4 6 1 6 5 7 1 7 5 6 2 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 2 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 2 20 15 19 1 21 16 20 1 22 17 21 1 23 20 22 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 4 30 1 34 6 31 1 35 9 32 1 36 12 33 1 37 15 34 1 38 16 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 21 43 1 47 23 44 1 48 23 45 1 49 25 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 29 50 1 @SUBSTRUCTURE 1 noname 1