@MOLECULE DB02784 53 53 1 SMALL USER_CHARGES @ATOM 1 Br1 2.5862 1.4318 11.4595 Br 1 noname -0.0836 2 C1 3.4979 0.8837 9.8527 C.3 1 noname 0.0674 3 C2 2.5505 0.7461 8.7904 C.2 1 noname 0.0227 4 O1 1.5550 -0.1136 8.9012 O.3 1 noname -0.2628 5 N1 2.6675 1.4537 7.7363 N.2 1 noname -0.2277 6 C3 1.7565 1.3214 6.7149 C.3 1 noname 0.0491 7 C4 2.1231 2.2770 5.5776 C.3 1 noname 0.0313 8 C5 1.1757 2.1393 4.5153 C.2 1 noname 0.0224 9 O2 0.0892 2.8887 4.4987 O.3 1 noname -0.2645 10 N2 1.3805 1.2928 3.5841 N.2 1 noname -0.2211 11 C6 0.4695 1.1604 2.5627 C.3 1 noname 0.1390 12 C7 -0.0336 -0.1780 2.5432 C.2 1 noname 0.0313 13 C8 1.1514 1.4685 1.2282 C.3 1 noname 0.0735 14 O3 -0.6640 -0.6616 3.5973 O.3 1 noname -0.2583 15 N3 0.1267 -0.9043 1.5076 N.2 1 noname -0.2216 16 O4 1.6510 2.7975 1.2476 O.3 1 noname -0.3935 17 C9 -0.3571 -2.1912 1.4888 C.3 1 noname 0.0456 18 C10 -0.0342 -2.8378 0.1403 C.3 1 noname -0.0080 19 C11 -0.5479 -4.2043 0.1204 C.2 1 noname -0.0445 20 C12 -1.8383 -4.4552 -0.3313 C.2 1 noname -0.0420 21 C13 0.2535 -5.2544 0.5530 C.2 1 noname -0.0420 22 C14 -2.3274 -5.7561 -0.3502 C.2 1 noname -0.0121 23 C15 -0.2356 -6.5554 0.5340 C.2 1 noname -0.0121 24 C16 -1.5260 -6.8063 0.0824 C.2 1 noname 0.0013 25 N4 -1.9852 -8.0277 0.0646 N.2 1 noname -0.1743 26 C17 -2.8480 -8.3717 -0.8088 C.2 1 noname 0.1094 27 O5 -3.2769 -7.4924 -1.6950 O.3 1 noname -0.2307 28 C18 -3.3266 -9.6446 -0.8274 C.2 1 noname 0.1471 29 O6 -4.1725 -9.9819 -1.6836 O.2 1 noname -0.2339 30 O7 -2.8880 -10.5439 0.0789 O.3 1 noname -0.2006 31 H1 4.1408 1.6758 9.4686 H 1 noname 0.0474 32 H2 3.8784 -0.1342 9.9370 H 1 noname 0.0474 33 H3 1.3712 -0.2723 9.8299 H 1 noname 0.2195 34 H4 1.8787 0.2976 6.3612 H 1 noname 0.0520 35 H5 0.8064 1.6402 7.1436 H 1 noname 0.0520 36 H6 2.0055 3.2965 5.9448 H 1 noname 0.0372 37 H7 3.0778 1.9539 5.1625 H 1 noname 0.0372 38 H8 -0.1835 3.0768 5.3997 H 1 noname 0.2195 39 H9 -0.3492 1.8352 2.8127 H 1 noname 0.0666 40 H10 2.0298 0.8288 1.1422 H 1 noname 0.0591 41 H11 0.3895 1.4556 0.4488 H 1 noname 0.0591 42 H12 -0.6466 -1.6210 3.5683 H 1 noname 0.2196 43 H13 1.7593 3.0855 2.1569 H 1 noname 0.2101 44 H14 0.2016 -2.7121 2.2664 H 1 noname 0.0518 45 H15 -1.4387 -2.0853 1.5730 H 1 noname 0.0518 46 H16 -0.5903 -2.2973 -0.6256 H 1 noname 0.0335 47 H17 1.0500 -2.9241 0.0678 H 1 noname 0.0335 48 H18 -2.4667 -3.6317 -0.6705 H 1 noname 0.0626 49 H19 1.2654 -5.0577 0.9071 H 1 noname 0.0626 50 H20 -3.3393 -5.9529 -0.7044 H 1 noname 0.0645 51 H21 0.3928 -7.3789 0.8732 H 1 noname 0.0645 52 H22 -3.6472 -6.7331 -1.2390 H 1 noname 0.2201 53 H23 -3.0504 -10.2109 0.9646 H 1 noname 0.2218 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 2 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 8 10 2 10 11 10 1 11 11 12 1 12 11 13 1 13 12 14 1 14 12 15 2 15 13 16 1 16 15 17 1 17 17 18 1 18 18 19 1 19 19 20 2 20 19 21 1 21 20 22 1 22 21 23 2 23 22 24 2 24 23 24 1 25 24 25 1 26 25 26 2 27 26 27 1 28 26 28 1 29 28 29 2 30 28 30 1 31 2 31 1 32 2 32 1 33 4 33 1 34 6 34 1 35 6 35 1 36 7 36 1 37 7 37 1 38 9 38 1 39 11 39 1 40 13 40 1 41 13 41 1 42 14 42 1 43 16 43 1 44 17 44 1 45 17 45 1 46 18 46 1 47 18 47 1 48 20 48 1 49 21 49 1 50 22 50 1 51 23 51 1 52 27 52 1 53 30 53 1 @SUBSTRUCTURE 1 noname 1