@MOLECULE DB07272 46 47 1 SMALL USER_CHARGES @ATOM 1 Br1 0.2106 -1.7854 -1.0185 Br 1 noname -0.0478 2 C1 0.8064 -0.0409 -0.7941 C.2 1 noname 0.0156 3 C2 1.7724 0.2204 0.2332 C.2 1 noname 0.0149 4 C3 0.2765 0.9746 -1.6570 C.2 1 noname 0.0070 5 O1 2.2175 -0.7682 1.0375 O.3 1 noname -0.2727 6 C4 2.2484 1.5569 0.3789 C.2 1 noname -0.0056 7 C5 0.7621 2.3062 -1.4992 C.2 1 noname 0.0024 8 C6 1.3844 -0.8569 2.1840 C.3 1 noname 0.0423 9 C7 1.7596 2.5817 -0.5021 C.2 1 noname -0.0076 10 O2 0.2884 3.3002 -2.2803 O.3 1 noname -0.2768 11 C8 2.3078 3.9377 -0.3949 C.3 1 noname 0.0494 12 C9 1.0860 3.4035 -3.4506 C.3 1 noname 0.0423 13 C10 1.3783 4.5991 0.6046 C.2 1 noname 0.1374 14 O3 0.4432 3.9132 1.0711 O.2 1 noname -0.2732 15 N1 1.4960 5.9413 1.0469 N.3 1 noname -0.1105 16 C11 0.6316 6.5126 1.9590 C.2 1 noname 0.0455 17 N2 0.8833 7.8318 2.2862 N.2 1 noname -0.2332 18 C12 -0.4867 5.8669 2.5864 C.2 1 noname -0.0174 19 C13 0.1527 8.5980 3.1701 C.2 1 noname 0.0968 20 C14 -1.2728 6.6021 3.5019 C.2 1 noname 0.0362 21 O4 0.4728 9.8836 3.4296 O.3 1 noname -0.2318 22 C15 -0.9587 7.9602 3.7951 C.2 1 noname 0.0316 23 N3 -2.3209 6.0178 4.0983 N.3 1 noname -0.1391 24 C16 1.7873 9.9455 3.9633 C.3 1 noname 0.0523 25 C17 -1.6868 8.6194 4.6345 C.1 1 noname 0.0818 26 C18 2.1501 11.4025 4.2574 C.3 1 noname -0.0410 27 N4 -2.3339 9.2052 5.3802 N.1 1 noname -0.1780 28 H1 -0.4744 0.7408 -2.4117 H 1 noname 0.0663 29 H2 2.9772 1.7924 1.1545 H 1 noname 0.0654 30 H3 1.2090 -1.9052 2.4255 H 1 noname 0.0535 31 H4 1.8724 -0.3667 3.0265 H 1 noname 0.0535 32 H5 0.4324 -0.3667 1.9802 H 1 noname 0.0535 33 H6 3.2997 3.8593 0.0502 H 1 noname 0.0412 34 H7 2.1815 4.4230 -1.3627 H 1 noname 0.0412 35 H8 1.3322 2.4050 -3.8118 H 1 noname 0.0535 36 H9 0.5336 3.9424 -4.2204 H 1 noname 0.0535 37 H10 2.0044 3.9424 -3.2179 H 1 noname 0.0535 38 H11 2.2397 6.5249 0.6913 H 1 noname 0.1386 39 H12 -0.7364 4.8283 2.3697 H 1 noname 0.0673 40 H13 -3.1418 6.5616 4.3230 H 1 noname 0.1243 41 H14 -2.2900 5.0336 4.3230 H 1 noname 0.1243 42 H15 1.7414 9.4108 4.9121 H 1 noname 0.0569 43 H16 2.4413 9.5887 3.1677 H 1 noname 0.0569 44 H17 2.1886 11.5568 5.3358 H 1 noname 0.0254 45 H18 3.1238 11.6292 3.8230 H 1 noname 0.0254 46 H19 1.3966 12.0594 3.8230 H 1 noname 0.0254 @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 2 9 7 10 1 10 7 9 1 11 9 11 1 12 10 12 1 13 11 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 1 22 19 22 2 23 20 23 1 24 20 22 1 25 21 24 1 26 22 25 1 27 24 26 1 28 25 27 3 29 4 28 1 30 6 29 1 31 8 30 1 32 8 31 1 33 8 32 1 34 11 33 1 35 11 34 1 36 12 35 1 37 12 36 1 38 12 37 1 39 15 38 1 40 18 39 1 41 23 40 1 42 23 41 1 43 24 42 1 44 24 43 1 45 26 44 1 46 26 45 1 47 26 46 1 @SUBSTRUCTURE 1 noname 1