@MOLECULE DB01347 60 64 1 SMALL USER_CHARGES @ATOM 1 Br1 1.0406 -0.1394 -2.8292 Br 1 noname -0.0471 2 C1 0.8795 0.3730 -1.0333 C.2 1 noname 0.0455 3 C2 1.6171 1.3481 -0.2991 C.2 1 noname 0.0864 4 C3 -0.0885 -0.1459 -0.1672 C.2 1 noname 0.0260 5 O1 0.9636 1.5620 0.8690 O.3 1 noname -0.3537 6 C4 2.8594 2.0470 -0.5779 C.2 1 noname -0.0118 7 C5 -0.0320 0.6601 0.9887 C.2 1 noname 0.0296 8 C6 -1.0880 -1.1542 -0.3227 C.2 1 noname -0.0204 9 C7 3.6648 2.7617 0.4261 C.2 1 noname 0.0084 10 C8 3.3513 2.0098 -1.9297 C.2 1 noname -0.0256 11 C9 -0.8466 0.4755 2.1241 C.2 1 noname -0.0035 12 C10 -1.9768 -1.2394 0.7944 C.2 1 noname -0.0368 13 N1 3.5986 2.9342 1.7962 N.3 1 noname 0.1074 14 C11 4.8387 3.4888 0.0291 C.2 1 noname -0.0353 15 C12 4.5264 2.7369 -2.2904 C.2 1 noname -0.0635 16 C13 -1.8164 -0.5483 2.0254 C.2 1 noname -0.0380 17 C14 -3.3221 -1.7178 0.6254 C.3 1 noname -0.0079 18 S1 2.7063 2.4572 3.1905 S 1 noname 0.0020 19 C15 5.2413 3.4937 -1.3281 C.2 1 noname -0.0444 20 N2 -4.2815 -0.8981 -0.1108 N.3 1 noname -0.0131 21 O2 3.6860 2.6324 4.4519 O.2 1 noname -0.1619 22 O3 1.5387 3.5462 3.4033 O.2 1 noname -0.1619 23 C16 2.2226 0.6803 3.2455 C.3 1 noname 0.5202 24 C17 -5.5687 -1.3079 -0.2395 C.2 1 noname -0.0557 25 C18 -4.1859 0.2991 -0.7799 C.2 1 noname -0.0222 26 F1 2.7204 0.0172 2.1462 F 1 noname -0.1529 27 F2 2.7179 0.1070 4.3881 F 1 noname -0.1529 28 F3 0.8549 0.5848 3.2489 F 1 noname -0.1529 29 C19 -6.1999 -0.4022 -1.1040 C.2 1 noname 0.0466 30 C20 -6.1986 -2.4324 0.3759 C.2 1 noname 0.0136 31 N3 -5.3371 0.5760 -1.3939 N.2 1 noname -0.2323 32 C21 -3.1210 1.3047 -0.9379 C.3 1 noname 0.0503 33 C22 -7.5730 -0.4267 -1.6457 C.3 1 noname 0.0618 34 O4 -7.4130 -2.4173 0.6615 O.2 1 noname -0.2898 35 N4 -5.5549 -3.5637 0.7150 N.3 1 noname -0.0812 36 C23 -3.2328 2.3454 0.1780 C.3 1 noname -0.0585 37 C24 -7.5827 -0.4708 -3.1815 C.3 1 noname -0.0441 38 C25 -7.9127 -1.7297 -2.3864 C.3 1 noname -0.0441 39 H1 -1.1645 -1.7926 -1.2029 H 1 noname 0.0633 40 H2 2.8290 1.4257 -2.6874 H 1 noname 0.0630 41 H3 -0.7339 1.0851 3.0207 H 1 noname 0.0650 42 H4 4.3925 3.5581 1.7728 H 1 noname 0.1505 43 H5 5.4276 4.0401 0.7621 H 1 noname 0.0639 44 H6 4.8844 2.7138 -3.3197 H 1 noname 0.0622 45 H7 -2.4330 -0.8017 2.8878 H 1 noname 0.0627 46 H8 -3.2129 -2.6258 0.0323 H 1 noname 0.0524 47 H9 -3.7179 -1.7735 1.6395 H 1 noname 0.0524 48 H10 6.1059 4.0830 -1.6335 H 1 noname 0.0623 49 H11 -2.1798 0.7736 -0.7959 H 1 noname 0.0343 50 H12 -3.3228 1.8136 -1.8804 H 1 noname 0.0343 51 H13 -8.0360 0.1715 -0.8610 H 1 noname 0.0369 52 H14 -6.0735 -4.4210 0.8424 H 1 noname 0.1275 53 H15 -4.5530 -3.5559 0.8424 H 1 noname 0.1275 54 H16 -3.3290 1.8393 1.1386 H 1 noname 0.0235 55 H17 -2.3389 2.9692 0.1839 H 1 noname 0.0235 56 H18 -4.1100 2.9692 0.0066 H 1 noname 0.0235 57 H19 -8.4301 0.0180 -3.6623 H 1 noname 0.0273 58 H20 -6.6035 -0.4594 -3.6602 H 1 noname 0.0273 59 H21 -7.1372 -2.4956 -2.3741 H 1 noname 0.0273 60 H22 -8.9638 -2.0182 -2.3762 H 1 noname 0.0273 @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 4 8 1 8 5 7 1 9 6 9 2 10 6 10 1 11 7 11 1 12 8 12 2 13 9 13 1 14 9 14 1 15 10 15 2 16 11 16 2 17 12 17 1 18 12 16 1 19 13 18 1 20 14 19 2 21 15 19 1 22 17 20 1 23 18 21 2 24 18 22 2 25 18 23 1 26 20 24 1 27 20 25 1 28 23 26 1 29 23 27 1 30 23 28 1 31 24 29 2 32 24 30 1 33 25 31 2 34 25 32 1 35 29 33 1 36 29 31 1 37 30 34 2 38 30 35 1 39 32 36 1 40 33 37 1 41 33 38 1 42 37 38 1 43 8 39 1 44 10 40 1 45 11 41 1 46 13 42 1 47 14 43 1 48 15 44 1 49 16 45 1 50 17 46 1 51 17 47 1 52 19 48 1 53 32 49 1 54 32 50 1 55 33 51 1 56 35 52 1 57 35 53 1 58 36 54 1 59 36 55 1 60 36 56 1 61 37 57 1 62 37 58 1 63 38 59 1 64 38 60 1 @SUBSTRUCTURE 1 noname 1