@MOLECULE FDBD01672 73 76 0 0 0 SMALL GASTEIGER @ATOM 1 Br 3.8220 -2.1756 2.5315 Br 1 UNK -0.0497 2 O -2.1657 0.3721 0.9208 O.3 1 UNK -0.3745 3 O1 1.6332 -2.5813 -2.2574 O.3 1 UNK -0.3693 4 O2 5.5924 2.2893 -1.1443 O.3 1 UNK -0.4914 5 O3 7.4551 0.5601 -0.0198 O.3 1 UNK -0.4914 6 N 1.2312 -0.9420 0.0858 N.4 1 UNK 0.2514 7 C -6.4483 0.5642 0.9335 C.3 1 UNK -0.0325 8 C1 -7.2366 -0.5062 0.1218 C.3 1 UNK -0.0290 9 C2 -7.3904 0.6127 -0.9470 C.3 1 UNK -0.0353 10 C3 -7.4285 1.5875 0.2727 C.3 1 UNK -0.0461 11 C4 -4.9879 0.6593 0.4553 C.3 1 UNK -0.0356 12 C5 -6.1386 0.7268 -1.8240 C.3 1 UNK -0.0494 13 C6 -4.9473 1.2044 -0.9852 C.3 1 UNK -0.0496 14 C7 -6.5100 -1.7714 -0.2833 C.3 1 UNK -0.0593 15 C8 -8.5518 -0.9215 0.7681 C.3 1 UNK -0.0593 16 C9 -4.1843 1.5501 1.3981 C.3 1 UNK -0.0264 17 C10 -2.7394 1.6717 0.9512 C.3 1 UNK 0.0482 18 C11 -0.8061 0.4111 0.5086 C.3 1 UNK 0.0876 19 C12 -0.2403 -0.9953 0.4920 C.3 1 UNK -0.0056 20 C13 1.8796 -2.3299 0.1410 C.3 1 UNK -0.0056 21 C14 1.4045 -0.3573 -1.3207 C.3 1 UNK -0.0056 22 C15 1.9494 -0.0289 1.0847 C.3 1 UNK -0.0027 23 C16 1.3798 -3.2029 -0.9996 C.3 1 UNK 0.0878 24 C17 0.9324 -1.3454 -2.3759 C.3 1 UNK 0.0878 25 C18 3.4187 0.1016 0.8104 C.ar 1 UNK 0.0148 26 C19 3.8353 1.1268 -0.0346 C.ar 1 UNK -0.0070 27 C20 4.3480 -0.7669 1.3756 C.ar 1 UNK 0.0298 28 C21 5.1923 1.2842 -0.3162 C.ar 1 UNK 0.1620 29 C22 5.7049 -0.6094 1.0939 C.ar 1 UNK -0.0019 30 C23 6.1272 0.4162 0.2480 C.ar 1 UNK 0.1626 31 C24 5.6651 1.9913 -2.5371 C.3 1 UNK 0.0790 32 C25 8.2043 1.4045 0.8518 C.3 1 UNK 0.0790 33 H -6.2926 0.5397 1.9918 H 1 UNK 0.0309 34 H1 -8.1448 0.6305 -1.7055 H 1 UNK 0.0306 35 H2 -7.0206 2.5602 0.0930 H 1 UNK 0.0271 36 H3 -8.3368 1.9125 0.7356 H 1 UNK 0.0271 37 H4 -4.5475 -0.3159 0.4625 H 1 UNK 0.0304 38 H5 -6.3209 1.4285 -2.6109 H 1 UNK 0.0268 39 H6 -5.9124 -0.2340 -2.2370 H 1 UNK 0.0268 40 H7 -4.0433 0.8737 -1.4525 H 1 UNK 0.0268 41 H8 -4.9928 2.2721 -0.9317 H 1 UNK 0.0268 42 H9 -5.5780 -1.5159 -0.7426 H 1 UNK 0.0235 43 H10 -7.1108 -2.3211 -0.9774 H 1 UNK 0.0235 44 H11 -6.3278 -2.3712 0.5838 H 1 UNK 0.0235 45 H12 -9.0932 -0.0486 1.0677 H 1 UNK 0.0235 46 H13 -8.3515 -1.5289 1.6259 H 1 UNK 0.0235 47 H14 -9.1346 -1.4787 0.0647 H 1 UNK 0.0235 48 H15 -4.2099 1.1284 2.3812 H 1 UNK 0.0290 49 H16 -4.6213 2.5268 1.3912 H 1 UNK 0.0290 50 H17 -2.6991 2.1069 -0.0255 H 1 UNK 0.0560 51 H18 -2.1970 2.2959 1.6302 H 1 UNK 0.0560 52 H19 -0.2439 1.0133 1.1914 H 1 UNK 0.0613 53 H20 -0.7440 0.8312 -0.4735 H 1 UNK 0.0613 54 H21 -0.3266 -1.4269 1.4673 H 1 UNK 0.0838 55 H22 -0.7846 -1.5927 -0.2093 H 1 UNK 0.0838 56 H23 1.6344 -2.7952 1.0728 H 1 UNK 0.0838 57 H24 2.9398 -2.2180 0.0493 H 1 UNK 0.0838 58 H25 2.4386 -0.1363 -1.4842 H 1 UNK 0.0838 59 H26 0.8176 0.5341 -1.3972 H 1 UNK 0.0838 60 H27 1.8208 -0.4314 2.0677 H 1 UNK 0.0868 61 H28 1.5193 0.9465 0.9922 H 1 UNK 0.0868 62 H29 1.8830 -4.1466 -0.9663 H 1 UNK 0.0613 63 H30 0.3244 -3.3413 -0.8903 H 1 UNK 0.0613 64 H31 -0.1152 -1.5219 -2.2483 H 1 UNK 0.0613 65 H32 1.1238 -0.9326 -3.3443 H 1 UNK 0.0613 66 H33 3.1423 1.7681 -0.4512 H 1 UNK 0.0660 67 H34 6.3965 -1.2517 1.5113 H 1 UNK 0.0666 68 H35 5.9896 2.8598 -3.0712 H 1 UNK 0.0660 69 H36 4.6989 1.6962 -2.8896 H 1 UNK 0.0660 70 H37 6.3613 1.1944 -2.6955 H 1 UNK 0.0660 71 H38 9.2252 1.4306 0.5326 H 1 UNK 0.0660 72 H39 8.1523 1.0227 1.8500 H 1 UNK 0.0660 73 H40 7.7974 2.3938 0.8267 H 1 UNK 0.0660 @BOND 1 1 27 1 2 2 17 1 3 2 18 1 4 3 23 1 5 3 24 1 6 4 28 1 7 4 31 1 8 5 30 1 9 5 32 1 10 6 19 1 11 6 20 1 12 6 21 1 13 6 22 1 14 7 8 1 15 7 10 1 16 7 11 1 17 8 9 1 18 8 14 1 19 8 15 1 20 9 10 1 21 9 12 1 22 11 13 1 23 11 16 1 24 12 13 1 25 16 17 1 26 18 19 1 27 20 23 1 28 21 24 1 29 22 25 1 30 25 26 ar 31 25 27 ar 32 26 28 ar 33 27 29 ar 34 28 30 ar 35 29 30 ar 36 7 33 1 37 9 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 14 44 1 48 15 45 1 49 15 46 1 50 15 47 1 51 16 48 1 52 16 49 1 53 17 50 1 54 17 51 1 55 18 52 1 56 18 53 1 57 19 54 1 58 19 55 1 59 20 56 1 60 20 57 1 61 21 58 1 62 21 59 1 63 22 60 1 64 22 61 1 65 23 62 1 66 23 63 1 67 24 64 1 68 24 65 1 69 26 66 1 70 29 67 1 71 31 68 1 72 31 69 1 73 31 70 1 74 32 71 1 75 32 72 1 76 32 73 1