@MOLECULE DB07451 43 45 1 SMALL USER_CHARGES @ATOM 1 Br1 3.0818 -2.8793 8.9668 Br 1 noname -0.0491 2 C1 2.3502 -2.0445 7.4884 C.2 1 noname 0.0080 3 C2 2.3760 -0.6301 7.3096 C.2 1 noname 0.0291 4 C3 1.7680 -2.9281 6.5587 C.2 1 noname -0.0083 5 N1 1.7937 -0.1650 6.1538 N.2 1 noname -0.2221 6 C4 1.1913 -2.4018 5.3998 C.2 1 noname 0.0062 7 C5 1.2136 -0.9845 5.2022 C.2 1 noname 0.0394 8 N2 0.6651 -0.3987 4.0732 N.3 1 noname -0.1101 9 C6 -0.0145 -1.0235 3.0533 C.2 1 noname 0.0447 10 O1 -0.1593 -2.2717 3.0941 O.2 1 noname -0.2732 11 N3 -0.5600 -0.3951 1.9759 N.3 1 noname -0.0549 12 C7 -1.3436 -1.1643 1.0672 C.3 1 noname 0.0231 13 C8 -0.5977 -1.6068 -0.2162 C.3 1 noname 0.0068 14 C9 -1.8416 -0.6731 -0.2756 C.3 1 noname -0.0280 15 C10 0.6652 -0.9387 -0.6691 C.2 1 noname 0.0372 16 C11 0.6700 -0.2041 -1.8941 C.2 1 noname 0.0576 17 C12 1.9106 -1.0757 0.0215 C.2 1 noname 0.0532 18 O2 -0.4213 -0.2857 -2.6745 O.3 1 noname -0.2750 19 C13 1.7848 0.5546 -2.3436 C.2 1 noname 0.0043 20 F1 2.1067 -1.8649 1.0544 F 1 noname -0.1606 21 C14 3.0598 -0.3812 -0.4067 C.2 1 noname -0.0081 22 C15 1.8001 1.4144 -3.5195 C.2 1 noname 0.1038 23 C16 2.9746 0.4356 -1.5541 C.2 1 noname 0.0051 24 O3 2.8669 2.0032 -3.8144 O.2 1 noname -0.2949 25 C17 0.8370 1.8348 -4.5767 C.3 1 noname 0.0080 26 C18 -0.6544 1.5118 -4.7564 C.3 1 noname -0.0581 27 H1 2.8203 0.0635 8.0235 H 1 noname 0.0851 28 H2 1.7638 -4.0039 6.7337 H 1 noname 0.0636 29 H3 0.7382 -3.0757 4.6727 H 1 noname 0.0656 30 H4 0.7735 0.6014 3.9831 H 1 noname 0.1400 31 H5 -0.3915 0.5936 1.8566 H 1 noname 0.1327 32 H6 -1.8632 -1.5764 1.9323 H 1 noname 0.0476 33 H7 -0.2536 -2.5745 -0.5813 H 1 noname 0.0371 34 H8 -2.7628 -1.1347 -0.6310 H 1 noname 0.0289 35 H9 -1.6364 0.3744 -0.4966 H 1 noname 0.0289 36 H10 -1.2052 -0.3444 -2.1235 H 1 noname 0.2182 37 H11 3.9981 -0.4743 0.1401 H 1 noname 0.0653 38 H12 3.8634 0.9971 -1.8421 H 1 noname 0.0632 39 H13 0.8381 2.9169 -4.4455 H 1 noname 0.0347 40 H14 1.2907 1.3930 -5.4638 H 1 noname 0.0347 41 H15 -1.1245 1.4100 -3.7782 H 1 noname 0.0235 42 H16 -1.1368 2.3180 -5.3091 H 1 noname 0.0235 43 H17 -0.7600 0.5784 -5.3091 H 1 noname 0.0235 @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 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 12 11 1 13 12 13 1 14 12 14 1 15 13 15 1 16 13 14 1 17 15 16 2 18 15 17 1 19 16 18 1 20 16 19 1 21 17 20 1 22 17 21 2 23 19 22 1 24 19 23 2 25 21 23 1 26 22 24 2 27 22 25 1 28 25 26 1 29 3 27 1 30 4 28 1 31 6 29 1 32 8 30 1 33 11 31 1 34 12 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 18 36 1 39 21 37 1 40 23 38 1 41 25 39 1 42 25 40 1 43 26 41 1 44 26 42 1 45 26 43 1 @SUBSTRUCTURE 1 noname 1