@MOLECULE 71315645 66 68 1 SMALL USER_CHARGES @ATOM 1 O1 1.4447 2.4764 -0.3997 O.3 1 noname -0.2015 2 O2 4.2158 -0.8732 3.6660 O.3 1 noname -0.2040 3 O3 5.0581 -4.7746 3.7977 O.3 1 noname -0.3923 4 O4 2.7428 4.0535 -1.1916 O.2 1 noname -0.2504 5 O5 6.1156 -0.2628 4.7040 O.2 1 noname -0.2531 6 C1 0.3929 0.1966 0.0994 C.3 1 noname 0.0139 7 C2 1.6772 -0.6024 -0.4216 C.3 1 noname -0.0259 8 C3 0.7544 1.6530 0.5561 C.3 1 noname 0.0750 9 C4 1.5274 -1.1987 -1.8972 C.3 1 noname -0.0223 10 C5 -0.7931 0.2512 -0.7595 C.2 1 noname -0.0614 11 C6 2.2174 -1.6130 0.6479 C.3 1 noname -0.0467 12 C7 -0.4826 2.4721 1.0618 C.3 1 noname -0.0194 13 C8 -1.8527 1.7754 0.9092 C.3 1 noname -0.0231 14 C9 -1.8765 0.9680 -0.3244 C.2 1 noname -0.0677 15 C10 2.4091 -1.1594 2.1099 C.3 1 noname -0.0257 16 C11 0.2534 -0.9120 -2.5634 C.2 1 noname -0.0737 17 C12 -0.7914 -0.2983 -1.9937 C.2 1 noname -0.0648 18 C13 1.7890 -2.7322 -2.1057 C.3 1 noname -0.0587 19 C14 3.6387 -1.8121 2.7524 C.3 1 noname 0.0698 20 C15 -2.9361 2.8764 1.0022 C.3 1 noname -0.0589 21 C16 3.3282 -3.1344 3.4957 C.3 1 noname 0.0007 22 C17 4.5191 -3.6047 4.3875 C.3 1 noname 0.0659 23 C18 2.3119 3.4971 -0.1589 C.2 1 noname 0.1460 24 C19 5.6911 -2.6181 4.6816 C.3 1 noname 0.0598 25 C20 2.8639 4.0551 1.1116 C.3 1 noname 0.0684 26 C21 5.3589 -1.1953 4.3634 C.2 1 noname 0.1422 27 C22 3.0710 5.5633 0.9588 C.3 1 noname -0.0469 28 C23 4.3304 3.6216 1.0629 C.3 1 noname -0.0469 29 C24 2.4105 3.7401 2.5597 C.2 1 noname -0.0852 30 C25 3.2725 3.2183 3.4278 C.2 1 noname -0.0931 31 H1 0.0142 -0.3245 0.9861 H 1 noname 0.0382 32 H2 2.5109 0.1101 -0.4916 H 1 noname 0.0316 33 H3 1.4383 1.5234 1.3754 H 1 noname 0.0616 34 H4 2.2943 -0.7135 -2.5200 H 1 noname 0.0346 35 H5 1.6161 -2.5219 0.6254 H 1 noname 0.0271 36 H6 3.1840 -1.9705 0.2930 H 1 noname 0.0271 37 H7 -0.5086 3.4388 0.5587 H 1 noname 0.0299 38 H8 -0.3657 2.6625 2.1286 H 1 noname 0.0299 39 H9 -1.9641 1.1279 1.7822 H 1 noname 0.0344 40 H10 -2.7109 0.9729 -0.8968 H 1 noname 0.0581 41 H11 1.5201 -1.4115 2.6881 H 1 noname 0.0293 42 H12 2.5938 -0.0854 2.0882 H 1 noname 0.0293 43 H13 0.1171 -1.1708 -3.5185 H 1 noname 0.0578 44 H14 -1.6101 -0.2136 -2.5678 H 1 noname 0.0622 45 H15 1.6487 -2.9852 -3.1567 H 1 noname 0.0236 46 H16 1.0898 -3.3061 -1.4975 H 1 noname 0.0236 47 H17 2.8100 -2.9704 -1.8078 H 1 noname 0.0236 48 H18 4.4055 -2.0143 1.9971 H 1 noname 0.0610 49 H19 -3.9228 2.4248 0.8988 H 1 noname 0.0236 50 H20 -2.8645 3.3758 1.9684 H 1 noname 0.0236 51 H21 -2.7841 3.6039 0.2050 H 1 noname 0.0236 52 H22 2.4404 -3.0035 4.1145 H 1 noname 0.0320 53 H23 3.0591 -3.9141 2.7831 H 1 noname 0.0320 54 H24 4.1062 -3.8810 5.3542 H 1 noname 0.0606 55 H25 5.9792 -2.6983 5.7298 H 1 noname 0.0399 56 H26 6.5770 -2.8692 4.0982 H 1 noname 0.0399 57 H27 4.8446 3.9785 1.9553 H 1 noname 0.0244 58 H28 4.3866 2.5339 1.0218 H 1 noname 0.0244 59 H29 4.8048 4.0437 0.1770 H 1 noname 0.0244 60 H30 3.4739 5.9706 1.8861 H 1 noname 0.0244 61 H31 2.1165 6.0405 0.7368 H 1 noname 0.0244 62 H32 3.7702 5.7533 0.1444 H 1 noname 0.0244 63 H33 5.3695 -4.5698 2.8913 H 1 noname 0.2104 64 H34 1.4792 3.9273 2.8386 H 1 noname 0.0580 65 H35 4.2038 3.0311 3.1489 H 1 noname 0.0534 66 H36 2.9829 3.0171 4.3529 H 1 noname 0.0534 @BOND 1 8 1 1 2 1 23 1 3 2 19 1 4 2 26 1 5 22 3 1 6 3 63 1 7 4 23 2 8 5 26 2 9 6 7 1 10 6 8 1 11 6 10 1 12 6 31 1 13 7 9 1 14 7 11 1 15 7 32 1 16 8 12 1 17 8 33 1 18 9 16 1 19 9 18 1 20 9 34 1 21 10 14 2 22 10 17 1 23 11 15 1 24 11 35 1 25 11 36 1 26 12 13 1 27 12 37 1 28 12 38 1 29 13 14 1 30 13 20 1 31 13 39 1 32 14 40 1 33 19 15 1 34 15 41 1 35 15 42 1 36 16 17 2 37 16 43 1 38 17 44 1 39 18 45 1 40 18 46 1 41 18 47 1 42 19 21 1 43 19 48 1 44 20 49 1 45 20 50 1 46 20 51 1 47 21 22 1 48 21 52 1 49 21 53 1 50 22 24 1 51 22 54 1 52 23 25 1 53 24 26 1 54 24 55 1 55 24 56 1 56 25 27 1 57 25 28 1 58 25 29 1 59 27 60 1 60 27 61 1 61 27 62 1 62 28 57 1 63 28 58 1 64 28 59 1 65 29 30 2 66 29 64 1 67 30 65 1 68 30 66 1 @SUBSTRUCTURE 1 noname 1