@MOLECULE FDBD01289 68 71 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3172 -1.7887 -1.2959 O.3 1 UNK -0.3912 2 O1 2.3039 2.1741 -1.3901 O.3 1 UNK -0.3915 3 O2 5.8836 -1.1584 -2.1766 O.3 1 UNK -0.3918 4 O3 -7.4066 -1.1438 0.8067 O.co2 1 UNK -0.5498 5 O4 -6.4428 0.9117 0.8549 O.co2 1 UNK -0.5498 6 C -1.0854 -0.0179 0.2356 C.3 1 UNK 0.0001 7 C1 -0.0922 1.0482 -0.2834 C.3 1 UNK -0.0276 8 C2 1.2311 1.0707 0.4977 C.3 1 UNK -0.0081 9 C3 1.9101 -0.3361 0.3863 C.3 1 UNK -0.0276 10 C4 3.2789 -0.3863 1.1699 C.3 1 UNK -0.0257 11 C5 -2.2842 0.2970 -0.6975 C.3 1 UNK -0.0304 12 C6 -0.4494 -1.4136 0.0749 C.3 1 UNK 0.0614 13 C7 0.9318 -1.4897 0.7596 C.3 1 UNK -0.0226 14 C8 4.2177 0.7504 0.6441 C.3 1 UNK -0.0307 15 C9 -0.9284 2.3261 -0.3354 C.3 1 UNK -0.0490 16 C10 2.1669 2.2013 0.0274 C.3 1 UNK 0.0589 17 C11 -2.3379 1.8420 -0.7197 C.3 1 UNK -0.0491 18 C12 3.5445 2.1370 0.6925 C.3 1 UNK -0.0232 19 C13 4.0116 -1.7515 1.0102 C.3 1 UNK -0.0448 20 C14 -1.4807 0.1791 1.7249 C.3 1 UNK -0.0567 21 C15 -3.6169 -0.3370 -0.3254 C.3 1 UNK -0.0401 22 C16 4.7888 0.4569 -0.7594 C.3 1 UNK -0.0234 23 C17 3.0600 -0.2018 2.6957 C.3 1 UNK -0.0590 24 C18 4.5359 -2.0152 -0.3946 C.3 1 UNK -0.0263 25 C19 5.4764 -0.9026 -0.8366 C.3 1 UNK 0.0555 26 C20 -4.7112 0.1046 -1.3187 C.3 1 UNK -0.0451 27 C21 -3.4750 -1.8617 -0.2674 C.3 1 UNK -0.0621 28 C22 -6.0735 -0.5432 -1.0630 C.3 1 UNK -0.0130 29 C23 -6.6395 -0.1517 0.2835 C.2 1 UNK 0.0418 30 H -1.1839 -1.7418 -1.7290 H 1 UNK 0.2098 31 H1 1.4260 2.2153 -1.8006 H 1 UNK 0.2098 32 H2 6.4842 -0.4562 -2.4717 H 1 UNK 0.2098 33 H3 0.3031 0.8535 -1.2585 H 1 UNK 0.0310 34 H4 1.0222 1.2792 1.5262 H 1 UNK 0.0331 35 H5 2.1574 -0.4967 -0.6423 H 1 UNK 0.0310 36 H6 -2.1249 -0.1425 -1.6600 H 1 UNK 0.0310 37 H7 -1.1158 -2.1007 0.5530 H 1 UNK 0.0599 38 H8 0.7801 -1.4680 1.8186 H 1 UNK 0.0293 39 H9 1.3884 -2.3948 0.4172 H 1 UNK 0.0293 40 H10 5.0476 0.7719 1.3192 H 1 UNK 0.0308 41 H11 -0.5450 3.0004 -1.0725 H 1 UNK 0.0268 42 H12 -0.9179 2.8599 0.5919 H 1 UNK 0.0268 43 H13 1.7152 3.1247 0.3244 H 1 UNK 0.0596 44 H14 -3.0580 2.1983 -0.0130 H 1 UNK 0.0268 45 H15 -2.6270 2.2083 -1.6826 H 1 UNK 0.0268 46 H16 4.1862 2.8367 0.1990 H 1 UNK 0.0293 47 H17 3.3922 2.3638 1.7270 H 1 UNK 0.0293 48 H18 3.3261 -2.5325 1.2651 H 1 UNK 0.0271 49 H19 4.8635 -1.7218 1.6569 H 1 UNK 0.0271 50 H20 -1.9239 1.1447 1.8515 H 1 UNK 0.0236 51 H21 -0.6074 0.1042 2.3386 H 1 UNK 0.0236 52 H22 -2.1830 -0.5760 2.0104 H 1 UNK 0.0236 53 H23 -3.9128 -0.0030 0.6471 H 1 UNK 0.0301 54 H24 5.5011 1.2164 -1.0059 H 1 UNK 0.0293 55 H25 3.9703 0.4473 -1.4485 H 1 UNK 0.0293 56 H26 2.5568 0.7254 2.8743 H 1 UNK 0.0235 57 H27 4.0070 -0.1953 3.1937 H 1 UNK 0.0235 58 H28 2.4653 -1.0084 3.0708 H 1 UNK 0.0235 59 H29 3.7104 -2.0675 -1.0734 H 1 UNK 0.0290 60 H30 5.0744 -2.9398 -0.3925 H 1 UNK 0.0290 61 H31 6.3252 -0.8817 -0.1854 H 1 UNK 0.0593 62 H32 -4.3943 -0.1547 -2.3073 H 1 UNK 0.0271 63 H33 -4.8389 1.1596 -1.1937 H 1 UNK 0.0271 64 H34 -3.1790 -2.2291 -1.2277 H 1 UNK 0.0233 65 H35 -4.4130 -2.2970 0.0074 H 1 UNK 0.0233 66 H36 -2.7339 -2.1236 0.4586 H 1 UNK 0.0233 67 H37 -5.9624 -1.6069 -1.0957 H 1 UNK 0.0325 68 H38 -6.7499 -0.2029 -1.8190 H 1 UNK 0.0325 @BOND 1 1 12 1 2 2 16 1 3 3 25 1 4 4 29 ar 5 5 29 ar 6 6 7 1 7 6 11 1 8 6 12 1 9 6 20 1 10 7 8 1 11 7 15 1 12 8 9 1 13 8 16 1 14 9 10 1 15 9 13 1 16 10 14 1 17 10 19 1 18 10 23 1 19 11 17 1 20 11 21 1 21 12 13 1 22 14 18 1 23 14 22 1 24 15 17 1 25 16 18 1 26 19 24 1 27 21 26 1 28 21 27 1 29 22 25 1 30 24 25 1 31 26 28 1 32 28 29 1 33 1 30 1 34 2 31 1 35 3 32 1 36 7 33 1 37 8 34 1 38 9 35 1 39 11 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 20 52 1 56 21 53 1 57 22 54 1 58 22 55 1 59 23 56 1 60 23 57 1 61 23 58 1 62 24 59 1 63 24 60 1 64 25 61 1 65 26 62 1 66 26 63 1 67 27 64 1 68 27 65 1 69 27 66 1 70 28 67 1 71 28 68 1