@MOLECULE 91667968 43 44 1 SMALL USER_CHARGES @ATOM 1 Br1 4.0841 3.3702 1.8375 Br 1 noname -0.0775 2 O1 2.4978 0.2310 2.1561 O.3 1 noname -0.2003 3 O2 2.7763 -0.0518 0.0162 O.2 1 noname -0.2488 4 C1 4.1571 0.1713 4.0748 C.3 1 noname -0.0002 5 C2 3.9411 0.4528 5.5454 C.3 1 noname -0.0246 6 C3 2.7193 -0.4567 5.6238 C.3 1 noname -0.0331 7 C4 2.7632 0.6437 3.4996 C.3 1 noname 0.0735 8 C5 4.3678 -1.3627 4.1237 C.3 1 noname -0.0445 9 C6 1.7525 0.0634 4.5211 C.3 1 noname -0.0221 10 C7 3.3222 -1.8076 5.1689 C.3 1 noname -0.0492 11 C8 5.4368 0.8037 3.5626 C.3 1 noname -0.0566 12 C9 3.5060 1.9083 5.7276 C.3 1 noname -0.0590 13 C10 5.0955 0.0708 6.4741 C.3 1 noname -0.0590 14 C11 3.0165 0.6894 0.9836 C.2 1 noname 0.1483 15 C12 3.7776 1.9070 0.6273 C.3 1 noname 0.1027 16 C13 3.2741 2.4495 -0.7118 C.3 1 noname -0.0250 17 C14 1.9664 3.2131 -0.4933 C.3 1 noname -0.0612 18 C15 4.3220 3.3924 -1.3066 C.3 1 noname -0.0612 19 H1 2.2836 -0.4589 6.6216 H 1 noname 0.0309 20 H2 2.6059 1.7139 3.4978 H 1 noname 0.0615 21 H3 4.1191 -1.7946 3.1543 H 1 noname 0.0273 22 H4 5.3715 -1.5878 4.4842 H 1 noname 0.0273 23 H5 1.1407 0.8700 4.9252 H 1 noname 0.0296 24 H6 1.1519 -0.7605 4.1355 H 1 noname 0.0296 25 H7 2.5512 -2.4036 4.6806 H 1 noname 0.0270 26 H8 3.8127 -2.2261 6.0477 H 1 noname 0.0270 27 H9 5.5547 0.5780 2.5028 H 1 noname 0.0237 28 H10 5.3890 1.8839 3.7009 H 1 noname 0.0237 29 H11 6.2865 0.4039 4.1160 H 1 noname 0.0237 30 H12 3.3504 2.1111 6.7872 H 1 noname 0.0236 31 H13 2.5768 2.0804 5.1844 H 1 noname 0.0236 32 H14 4.2808 2.5703 5.3409 H 1 noname 0.0236 33 H15 4.8310 0.3168 7.5026 H 1 noname 0.0236 34 H16 5.2871 -0.9992 6.3943 H 1 noname 0.0236 35 H17 5.9905 0.6227 6.1872 H 1 noname 0.0236 36 H18 4.7590 1.5310 0.3379 H 1 noname 0.0533 37 H19 3.1004 1.6203 -1.3976 H 1 noname 0.0314 38 H20 1.6076 3.5996 -1.4473 H 1 noname 0.0234 39 H21 1.2198 2.5414 -0.0696 H 1 noname 0.0234 40 H22 2.1401 4.0423 0.1925 H 1 noname 0.0234 41 H23 3.9633 3.7789 -2.2605 H 1 noname 0.0234 42 H24 4.4957 4.2216 -0.6207 H 1 noname 0.0234 43 H25 5.2536 2.8483 -1.4622 H 1 noname 0.0234 @BOND 1 1 15 1 2 7 2 1 3 2 14 1 4 3 14 2 5 4 5 1 6 4 7 1 7 4 8 1 8 4 11 1 9 5 6 1 10 5 12 1 11 5 13 1 12 6 9 1 13 6 10 1 14 6 19 1 15 7 9 1 16 7 20 1 17 8 10 1 18 8 21 1 19 8 22 1 20 9 23 1 21 9 24 1 22 10 25 1 23 10 26 1 24 11 27 1 25 11 28 1 26 11 29 1 27 12 30 1 28 12 31 1 29 12 32 1 30 13 33 1 31 13 34 1 32 13 35 1 33 14 15 1 34 15 16 1 35 15 36 1 36 16 17 1 37 16 18 1 38 16 37 1 39 17 38 1 40 17 39 1 41 17 40 1 42 18 41 1 43 18 42 1 44 18 43 1 @SUBSTRUCTURE 1 noname 1