@MOLECULE DB07156 47 50 1 SMALL USER_CHARGES @ATOM 1 Br1 1.8791 -2.7636 -5.0204 Br 1 noname -0.0508 2 C1 1.0776 -1.6074 -3.8084 C.2 1 noname 0.0003 3 C2 0.3718 -2.1423 -2.6996 C.2 1 noname 0.0017 4 C3 1.1835 -0.2009 -4.0103 C.2 1 noname -0.0123 5 C4 -0.2602 -1.2057 -1.8076 C.2 1 noname 0.0158 6 C5 0.5823 0.7310 -3.1206 C.2 1 noname -0.0016 7 C6 -0.1527 0.2143 -2.0181 C.2 1 noname 0.0129 8 C7 -1.0887 -1.6333 -0.7703 C.2 1 noname 0.0338 9 C8 -0.9151 1.1381 -1.1488 C.2 1 noname 0.0542 10 C9 -2.3357 -0.9425 -0.5496 C.2 1 noname 0.0648 11 C10 -0.7371 -2.6064 0.0528 C.2 1 noname -0.0643 12 O1 -0.5698 2.3225 -0.9471 O.2 1 noname -0.2885 13 N1 -2.1357 0.5299 -0.5322 N.3 1 noname 0.0764 14 O2 -3.4394 -1.5081 -0.3935 O.2 1 noname -0.2867 15 N2 -1.3221 -3.1913 1.1069 N.3 1 noname -0.0394 16 C11 -0.7378 -4.2088 1.7852 C.2 1 noname -0.0320 17 C12 -1.4792 -4.7603 2.8900 C.2 1 noname -0.0591 18 C13 0.5520 -4.7007 1.3872 C.2 1 noname -0.0591 19 C14 -0.8972 -5.8431 3.6127 C.2 1 noname -0.0550 20 C15 1.1187 -5.7775 2.0710 C.2 1 noname -0.0550 21 C16 0.3852 -6.2985 3.1604 C.2 1 noname -0.0735 22 C17 1.0968 -7.3559 3.8784 C.3 1 noname 0.0234 23 N3 1.8612 -6.8240 5.0094 N.3 1 noname -0.2990 24 C18 2.4903 -7.9303 5.7017 C.3 1 noname -0.0014 25 C19 3.0300 -5.9974 4.6579 C.3 1 noname -0.0014 26 C20 3.3869 -7.2055 6.6985 C.3 1 noname -0.0392 27 C21 3.8563 -5.9447 5.9469 C.3 1 noname -0.0392 28 H1 0.3177 -3.2193 -2.5409 H 1 noname 0.0641 29 H2 1.7403 0.1727 -4.8697 H 1 noname 0.0634 30 H3 0.6814 1.8049 -3.2785 H 1 noname 0.0631 31 H4 0.2447 -3.0133 -0.1893 H 1 noname 0.0761 32 H5 -2.8322 1.1197 -0.0997 H 1 noname 0.1407 33 H6 -2.2290 -2.8558 1.3983 H 1 noname 0.1336 34 H7 -2.4563 -4.3680 3.1720 H 1 noname 0.0639 35 H8 1.1045 -4.2539 0.5606 H 1 noname 0.0639 36 H9 -1.4045 -6.2975 4.4638 H 1 noname 0.0626 37 H10 2.0821 -6.1893 1.7704 H 1 noname 0.0626 38 H11 0.3311 -8.0045 4.3041 H 1 noname 0.0481 39 H12 1.8274 -7.7617 3.1787 H 1 noname 0.0481 40 H13 1.7118 -8.4653 6.2456 H 1 noname 0.0430 41 H14 3.1134 -8.4596 4.9808 H 1 noname 0.0430 42 H15 3.5986 -6.5440 3.9055 H 1 noname 0.0430 43 H16 2.6637 -4.9939 4.4415 H 1 noname 0.0430 44 H17 2.7633 -6.8873 7.5339 H 1 noname 0.0280 45 H18 4.2586 -7.8349 6.8779 H 1 noname 0.0280 46 H19 4.9058 -6.0745 5.6827 H 1 noname 0.0280 47 H20 3.5417 -5.0699 6.5160 H 1 noname 0.0280 @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 5 8 1 8 6 7 1 9 7 9 1 10 8 10 1 11 8 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 10 13 1 16 11 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 26 27 1 31 3 28 1 32 4 29 1 33 6 30 1 34 11 31 1 35 13 32 1 36 15 33 1 37 17 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 22 38 1 42 22 39 1 43 24 40 1 44 24 41 1 45 25 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 @SUBSTRUCTURE 1 noname 1