@MOLECULE 72941946 68 70 1 SMALL USER_CHARGES @ATOM 1 O1 -4.2538 2.2184 -0.9564 O.3 1 noname -0.2047 2 O2 -2.7220 1.7594 0.5678 O.2 1 noname -0.2519 3 O3 -6.8378 -1.0713 0.0315 O.3 1 noname -0.3954 4 O4 -7.6866 2.9791 -1.5722 O.3 1 noname -0.3954 5 O5 -6.0777 -0.8290 -3.3460 O.3 1 noname -0.3954 6 C1 -2.0453 2.3613 -3.1024 C.3 1 noname -0.0168 7 C2 -1.0208 3.0780 -4.1524 C.3 1 noname -0.0033 8 C3 -1.7539 2.4533 -1.5299 C.3 1 noname 0.0572 9 C4 -0.8444 4.5664 -3.6889 C.3 1 noname -0.0434 10 C5 -2.4753 0.9175 -3.5632 C.3 1 noname -0.0445 11 C6 -1.3910 3.9417 -1.1825 C.3 1 noname -0.0381 12 C7 -0.4837 4.7044 -2.1811 C.3 1 noname -0.0514 13 C8 -1.4906 2.9451 -5.6050 C.2 1 noname -0.0627 14 C9 -3.2541 1.1864 -4.9326 C.3 1 noname 0.0075 15 C10 0.3556 2.3194 -4.1678 C.3 1 noname -0.0552 16 C11 -2.5313 2.0434 -5.9803 C.2 1 noname -0.0523 17 C12 -0.6504 1.3980 -1.0838 C.3 1 noname -0.0499 18 C13 -2.9321 2.1071 -0.6290 C.2 1 noname 0.1434 19 C14 -0.7994 3.5944 -6.6703 C.2 1 noname -0.0579 20 C15 -2.8397 1.8531 -7.3471 C.2 1 noname -0.0652 21 C16 -2.1510 2.5041 -8.4012 C.2 1 noname -0.0573 22 C17 -1.1061 3.3796 -8.0281 C.2 1 noname -0.0696 23 C18 -2.4765 2.1937 -9.8401 C.3 1 noname 0.0095 24 C19 -5.3537 1.5321 -0.2977 C.3 1 noname 0.0686 25 C20 -6.2755 0.8928 -1.4023 C.3 1 noname 0.0636 26 C21 -1.5922 1.0157 -10.3483 C.3 1 noname -0.0587 27 C22 -3.9943 1.9142 -10.1203 C.3 1 noname -0.0587 28 C23 -7.3769 -0.0123 -0.7587 C.3 1 noname 0.0555 29 C24 -6.8516 2.0754 -2.2759 C.3 1 noname 0.0555 30 C25 -5.4313 -0.0225 -2.3573 C.3 1 noname 0.0555 31 H1 -2.9415 2.9768 -3.2037 H 1 noname 0.0323 32 H2 -1.7619 5.1199 -3.9022 H 1 noname 0.0275 33 H3 -0.0521 5.0569 -4.2589 H 1 noname 0.0275 34 H4 -2.8733 0.3151 -2.7348 H 1 noname 0.0273 35 H5 -1.6245 0.3265 -3.8736 H 1 noname 0.0273 36 H6 -2.3089 4.5279 -1.0957 H 1 noname 0.0277 37 H7 -0.9117 3.9709 -0.2023 H 1 noname 0.0277 38 H8 -0.5296 5.7639 -1.9320 H 1 noname 0.0267 39 H9 0.5453 4.3903 -2.0232 H 1 noname 0.0267 40 H10 -4.2274 1.6758 -4.7994 H 1 noname 0.0316 41 H11 -3.4619 0.2147 -5.3892 H 1 noname 0.0316 42 H12 1.0287 2.6136 -4.9683 H 1 noname 0.0239 43 H13 0.2221 1.2454 -4.2596 H 1 noname 0.0239 44 H14 0.9298 2.5143 -3.2854 H 1 noname 0.0239 45 H15 -0.4108 1.4497 -0.0213 H 1 noname 0.0241 46 H16 -0.9811 0.3767 -1.2791 H 1 noname 0.0241 47 H17 0.3114 1.4702 -1.5376 H 1 noname 0.0241 48 H18 -0.0110 4.2079 -6.4758 H 1 noname 0.0625 49 H19 -3.5610 1.1729 -7.5839 H 1 noname 0.0628 50 H20 -0.5279 3.8332 -8.7488 H 1 noname 0.0625 51 H21 -2.2247 3.0712 -10.4465 H 1 noname 0.0346 52 H22 -5.8926 2.2274 0.3533 H 1 noname 0.0581 53 H23 -4.9820 0.7423 0.3654 H 1 noname 0.0581 54 H24 -1.7825 0.8209 -11.4062 H 1 noname 0.0236 55 H25 -1.8041 0.1022 -9.7878 H 1 noname 0.0236 56 H26 -0.5282 1.2424 -10.2388 H 1 noname 0.0236 57 H27 -4.2048 1.8641 -11.1906 H 1 noname 0.0236 58 H28 -4.6047 2.7118 -9.6937 H 1 noname 0.0236 59 H29 -4.3246 0.9677 -9.6847 H 1 noname 0.0236 60 H30 -8.0333 0.5792 -0.1248 H 1 noname 0.0571 61 H31 -7.9713 -0.4725 -1.5455 H 1 noname 0.0571 62 H32 -7.3937 1.6881 -3.1379 H 1 noname 0.0571 63 H33 -6.0369 2.6827 -2.6855 H 1 noname 0.0571 64 H34 -4.7609 -0.6865 -1.7945 H 1 noname 0.0571 65 H35 -4.9074 0.6523 -2.9699 H 1 noname 0.0571 66 H36 -5.4037 -1.3322 -3.8488 H 1 noname 0.2100 67 H37 -7.9997 3.6781 -2.1835 H 1 noname 0.2100 68 H38 -7.5698 -1.6031 0.4079 H 1 noname 0.2100 @BOND 1 1 18 1 2 1 24 1 3 2 18 2 4 3 28 1 5 3 68 1 6 4 29 1 7 4 67 1 8 5 30 1 9 5 66 1 10 6 7 1 11 6 8 1 12 6 10 1 13 6 31 1 14 7 9 1 15 7 13 1 16 7 15 1 17 8 11 1 18 8 17 1 19 8 18 1 20 9 12 1 21 9 32 1 22 9 33 1 23 10 14 1 24 10 34 1 25 10 35 1 26 11 12 1 27 11 36 1 28 11 37 1 29 12 38 1 30 12 39 1 31 13 16 2 32 13 19 1 33 14 16 1 34 14 40 1 35 14 41 1 36 15 42 1 37 15 43 1 38 15 44 1 39 16 20 1 40 17 45 1 41 17 46 1 42 17 47 1 43 19 22 2 44 19 48 1 45 20 21 2 46 20 49 1 47 21 22 1 48 21 23 1 49 22 50 1 50 23 26 1 51 23 27 1 52 23 51 1 53 24 25 1 54 24 52 1 55 24 53 1 56 25 28 1 57 25 29 1 58 25 30 1 59 26 54 1 60 26 55 1 61 26 56 1 62 27 57 1 63 27 58 1 64 27 59 1 65 28 60 1 66 28 61 1 67 29 62 1 68 29 63 1 69 30 64 1 70 30 65 1 @SUBSTRUCTURE 1 noname 1