@MOLECULE DB02106 54 56 1 SMALL USER_CHARGES @ATOM 1 Br1 1.1180 -4.4284 2.0481 Br 1 noname -0.0479 2 C1 0.7215 -4.0829 0.2671 C.2 1 noname 0.0200 3 C2 1.7459 -3.9931 -0.6682 C.2 1 noname 0.0511 4 C3 -0.5996 -3.9142 -0.1308 C.2 1 noname -0.0185 5 O1 3.0290 -4.1569 -0.2818 O.3 1 noname -0.1955 6 C4 1.4491 -3.7345 -2.0013 C.2 1 noname 0.0200 7 C5 -0.8964 -3.6557 -1.4639 C.2 1 noname -0.0448 8 C6 3.5495 -2.9616 0.0688 C.2 1 noname -0.0042 9 Br2 2.8176 -3.6144 -3.2508 Br 1 noname -0.0479 10 C7 0.1280 -3.5658 -2.3991 C.2 1 noname -0.0185 11 C8 -2.2840 -3.4785 -1.8818 C.3 1 noname 0.0365 12 C9 4.8669 -2.8781 0.5042 C.2 1 noname 0.0034 13 C10 2.7680 -1.8145 -0.0057 C.2 1 noname -0.0120 14 C11 -2.6636 -2.0000 -1.7764 C.3 1 noname 0.1552 15 C12 5.4028 -1.6474 0.8651 C.2 1 noname 0.0039 16 C13 3.3040 -0.5838 0.3553 C.2 1 noname -0.0156 17 O2 -4.0132 -1.8277 -2.1828 O.3 1 noname -0.3678 18 O3 -2.5153 -1.5680 -0.4319 O.3 1 noname -0.3678 19 C14 4.6214 -0.5003 0.7907 C.2 1 noname 0.0089 20 C15 6.7866 -1.5596 1.3225 C.3 1 noname 0.1334 21 O4 5.1419 0.6950 1.1413 O.3 1 noname -0.2839 22 O5 7.5557 -2.5794 0.7021 O.3 1 noname -0.3741 23 N1 6.8319 -1.7298 2.7738 N.3 1 noname -0.2880 24 C16 8.2175 -1.6419 3.2318 C.3 1 noname 0.0019 25 C17 8.2649 -1.8201 4.7506 C.3 1 noname 0.0130 26 C18 9.6487 -1.7323 5.2080 C.2 1 noname -0.0570 27 C19 9.9436 -1.8647 6.5599 C.2 1 noname -0.0637 28 C20 10.6712 -1.5163 4.2915 C.2 1 noname -0.0637 29 C21 11.2610 -1.7812 6.9953 C.2 1 noname -0.0630 30 C22 11.9886 -1.4327 4.7269 C.2 1 noname -0.0630 31 C23 12.2835 -1.5652 6.0788 C.2 1 noname -0.0684 32 H1 -1.4029 -3.9847 0.6026 H 1 noname 0.0638 33 H2 -0.1047 -3.3630 -3.4445 H 1 noname 0.0638 34 H3 -2.3169 -3.7524 -2.9363 H 1 noname 0.0368 35 H4 -2.8874 -4.0257 -1.1575 H 1 noname 0.0368 36 H5 5.4797 -3.7776 0.5626 H 1 noname 0.0655 37 H6 1.7349 -1.8801 -0.3471 H 1 noname 0.0651 38 H7 -2.0502 -1.3477 -2.3979 H 1 noname 0.0920 39 H8 2.6912 0.3157 0.2969 H 1 noname 0.0651 40 H9 -4.5743 -1.7561 -1.4072 H 1 noname 0.2133 41 H10 -2.4517 -2.3328 0.1448 H 1 noname 0.2133 42 H11 7.2151 -0.5977 1.0412 H 1 noname 0.0829 43 H12 5.1714 0.7628 2.0984 H 1 noname 0.2182 44 H13 7.9672 -3.1249 1.3764 H 1 noname 0.2125 45 H14 6.0300 -1.8842 3.3681 H 1 noname 0.1250 46 H15 8.7358 -2.4904 2.7849 H 1 noname 0.0432 47 H16 8.5432 -0.6258 3.0096 H 1 noname 0.0432 48 H17 7.7470 -0.9716 5.1979 H 1 noname 0.0329 49 H18 7.9395 -2.8363 4.9732 H 1 noname 0.0329 50 H19 9.1417 -2.0341 7.2785 H 1 noname 0.0625 51 H20 10.4399 -1.4124 3.2314 H 1 noname 0.0625 52 H21 11.4922 -1.8850 8.0554 H 1 noname 0.0622 53 H22 12.7904 -1.2633 4.0082 H 1 noname 0.0622 54 H23 13.3165 -1.4996 6.4202 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 2 13 8 13 1 14 11 14 1 15 12 15 1 16 13 16 2 17 14 17 1 18 14 18 1 19 15 19 2 20 15 20 1 21 16 19 1 22 19 21 1 23 20 22 1 24 20 23 1 25 23 24 1 26 24 25 1 27 25 26 1 28 26 27 2 29 26 28 1 30 27 29 1 31 28 30 2 32 29 31 2 33 30 31 1 34 4 32 1 35 10 33 1 36 11 34 1 37 11 35 1 38 12 36 1 39 13 37 1 40 14 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 20 42 1 45 21 43 1 46 22 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 25 48 1 51 25 49 1 52 27 50 1 53 28 51 1 54 29 52 1 55 30 53 1 56 31 54 1 @SUBSTRUCTURE 1 noname 1