@MOLECULE FDBD00028 74 76 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.5802 1.9693 0.3112 O.3 1 UNK -0.3891 2 O1 -8.3492 -0.6615 0.3249 O.3 1 UNK -0.3914 3 O2 -5.2374 1.0590 -2.1172 O.3 1 UNK -0.3871 4 C 0.9694 -1.1350 -0.3477 C.3 1 UNK -0.0225 5 C1 2.3210 -0.3907 -0.4735 C.3 1 UNK -0.0325 6 C2 0.2252 -0.1553 0.5931 C.3 1 UNK -0.0139 7 C3 1.9175 1.0959 -0.6069 C.3 1 UNK -0.0489 8 C4 0.4896 1.2113 -0.0419 C.3 1 UNK -0.0457 9 C5 1.0621 -2.5069 0.3505 C.3 1 UNK -0.0465 10 C6 3.2498 -0.8550 -1.5861 C.3 1 UNK -0.0405 11 C7 -1.1626 -0.6449 0.9066 C.2 1 UNK -0.0659 12 C8 0.2825 -1.2990 -1.7279 C.3 1 UNK -0.0588 13 C9 -0.3273 -3.0399 0.7450 C.3 1 UNK -0.0488 14 C10 -1.1671 -2.0233 1.5355 C.3 1 UNK -0.0312 15 C11 4.5436 -0.0180 -1.6752 C.3 1 UNK -0.0501 16 C12 3.5515 -2.3498 -1.4529 C.3 1 UNK -0.0621 17 C13 -2.2919 0.0386 0.6755 C.2 1 UNK -0.0620 18 C14 5.3896 0.0171 -0.3959 C.3 1 UNK -0.0502 19 C15 6.6192 0.9139 -0.5799 C.3 1 UNK -0.0245 20 C16 -3.6025 -0.4674 0.9998 C.2 1 UNK -0.0582 21 C17 7.5105 1.0829 0.6676 C.3 1 UNK 0.0605 22 C18 -4.7341 0.2167 0.7685 C.2 1 UNK -0.0399 23 C19 -6.0915 -0.3615 1.0813 C.3 1 UNK -0.0011 24 C20 6.7647 1.7446 1.8269 C.3 1 UNK -0.0363 25 C21 8.1362 -0.2367 1.1241 C.3 1 UNK -0.0363 26 C22 -4.7496 1.5468 0.1631 C.2 1 UNK -0.0229 27 C23 -7.0558 -0.2452 -0.1015 C.3 1 UNK 0.0619 28 C24 -5.7364 1.7403 -0.9652 C.3 1 UNK 0.0822 29 C25 -7.1250 1.1990 -0.6101 C.3 1 UNK 0.0037 30 C26 -3.9821 2.5548 0.6085 C.2 1 UNK -0.0928 31 H 8.2128 2.8174 0.0167 H 1 UNK 0.2101 32 H1 -8.3049 -1.5755 0.6467 H 1 UNK 0.2098 33 H2 -4.3583 1.4028 -2.3407 H 1 UNK 0.2102 34 H3 2.9299 -0.5949 0.3823 H 1 UNK 0.0309 35 H4 0.5600 -0.0748 1.6062 H 1 UNK 0.0351 36 H5 1.9339 1.3930 -1.6347 H 1 UNK 0.0268 37 H6 2.5966 1.7311 -0.0776 H 1 UNK 0.0268 38 H7 0.4336 1.9879 0.6920 H 1 UNK 0.0271 39 H8 -0.2298 1.4596 -0.7940 H 1 UNK 0.0271 40 H9 1.6587 -2.4072 1.2331 H 1 UNK 0.0271 41 H10 1.5035 -3.2006 -0.3343 H 1 UNK 0.0271 42 H11 2.7334 -0.6981 -2.5100 H 1 UNK 0.0301 43 H12 0.2193 -0.3460 -2.2103 H 1 UNK 0.0235 44 H13 -0.7019 -1.6957 -1.5915 H 1 UNK 0.0235 45 H14 0.8560 -1.9685 -2.3344 H 1 UNK 0.0235 46 H15 -0.1970 -3.9144 1.3477 H 1 UNK 0.0268 47 H16 -0.8552 -3.2499 -0.1617 H 1 UNK 0.0268 48 H17 -2.1765 -2.3752 1.5811 H 1 UNK 0.0310 49 H18 -0.7339 -1.9350 2.5099 H 1 UNK 0.0310 50 H19 4.2710 0.9875 -1.9192 H 1 UNK 0.0268 51 H20 5.1510 -0.4894 -2.4194 H 1 UNK 0.0268 52 H21 4.0689 -2.5287 -0.5336 H 1 UNK 0.0233 53 H22 4.1622 -2.6649 -2.2730 H 1 UNK 0.0233 54 H23 2.6342 -2.9007 -1.4590 H 1 UNK 0.0233 55 H24 -2.2199 0.9733 0.2441 H 1 UNK 0.0617 56 H25 5.7118 -0.9759 -0.1612 H 1 UNK 0.0266 57 H26 4.7926 0.4130 0.3989 H 1 UNK 0.0266 58 H27 6.2783 1.8842 -0.8754 H 1 UNK 0.0293 59 H28 7.2292 0.4292 -1.3133 H 1 UNK 0.0293 60 H29 -3.6742 -1.4021 1.4313 H 1 UNK 0.0620 61 H30 -6.5056 0.1637 1.9165 H 1 UNK 0.0338 62 H31 -5.9634 -1.4011 1.2998 H 1 UNK 0.0338 63 H32 6.3327 2.6652 1.4940 H 1 UNK 0.0257 64 H33 7.4490 1.9401 2.6259 H 1 UNK 0.0257 65 H34 5.9905 1.0916 2.1720 H 1 UNK 0.0257 66 H35 8.6542 -0.6883 0.3040 H 1 UNK 0.0257 67 H36 7.3668 -0.8965 1.4668 H 1 UNK 0.0257 68 H37 8.8252 -0.0480 1.9207 H 1 UNK 0.0257 69 H38 -6.7067 -0.8649 -0.9009 H 1 UNK 0.0597 70 H39 -5.8413 2.7884 -1.1531 H 1 UNK 0.0644 71 H40 -7.5531 1.8154 0.1526 H 1 UNK 0.0318 72 H41 -7.7256 1.2131 -1.4955 H 1 UNK 0.0318 73 H42 -3.3165 2.3943 1.3807 H 1 UNK 0.0538 74 H43 -4.0579 3.4899 0.1786 H 1 UNK 0.0538 @BOND 1 1 21 1 2 2 27 1 3 3 28 1 4 4 5 1 5 4 6 1 6 4 9 1 7 4 12 1 8 5 7 1 9 5 10 1 10 6 8 1 11 6 11 1 12 7 8 1 13 9 13 1 14 10 15 1 15 10 16 1 16 11 14 1 17 11 17 2 18 13 14 1 19 15 18 1 20 17 20 1 21 18 19 1 22 19 21 1 23 20 22 2 24 21 24 1 25 21 25 1 26 22 23 1 27 22 26 1 28 23 27 1 29 26 28 1 30 26 30 2 31 27 29 1 32 28 29 1 33 1 31 1 34 2 32 1 35 3 33 1 36 5 34 1 37 6 35 1 38 7 36 1 39 7 37 1 40 8 38 1 41 8 39 1 42 9 40 1 43 9 41 1 44 10 42 1 45 12 43 1 46 12 44 1 47 12 45 1 48 13 46 1 49 13 47 1 50 14 48 1 51 14 49 1 52 15 50 1 53 15 51 1 54 16 52 1 55 16 53 1 56 16 54 1 57 17 55 1 58 18 56 1 59 18 57 1 60 19 58 1 61 19 59 1 62 20 60 1 63 23 61 1 64 23 62 1 65 24 63 1 66 24 64 1 67 24 65 1 68 25 66 1 69 25 67 1 70 25 68 1 71 27 69 1 72 28 70 1 73 29 71 1 74 29 72 1 75 30 73 1 76 30 74 1