@MOLECULE 76972179 60 59 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1241 8.5658 -7.3060 O.3 1 noname -0.2189 2 O2 -2.3157 6.8098 -8.0204 O.2 1 noname -0.2559 3 C1 3.3001 -3.1228 -3.2256 C.3 1 noname -0.0533 4 C2 1.7793 -3.2186 -3.3836 C.3 1 noname -0.0533 5 C3 3.9745 -3.9149 -4.3489 C.3 1 noname -0.0533 6 C4 1.1163 -2.4402 -2.2656 C.3 1 noname -0.0530 7 C5 5.5010 -3.8244 -4.1961 C.3 1 noname -0.0533 8 C6 -0.4109 -2.5558 -2.4227 C.3 1 noname -0.0498 9 C7 6.1767 -4.6202 -5.3243 C.3 1 noname -0.0535 10 C8 -2.1783 2.6302 -3.0466 C.3 1 noname -0.0530 11 C9 -2.4476 3.2895 -4.3861 C.3 1 noname -0.0533 12 C10 -2.8947 1.2677 -3.0098 C.3 1 noname -0.0498 13 C11 -1.0598 -1.8190 -1.2542 C.3 1 noname -0.0350 14 C12 -1.7413 4.6514 -4.4003 C.3 1 noname -0.0528 15 C13 -2.6636 0.6494 -1.6331 C.3 1 noname -0.0350 16 C14 7.7077 -4.5393 -5.1853 C.3 1 noname -0.0561 17 C15 -2.0095 5.3203 -5.7289 C.3 1 noname -0.0439 18 C16 -2.5022 -1.8017 -1.4123 C.2 1 noname -0.0885 19 C17 -3.2261 -0.6876 -1.5832 C.2 1 noname -0.0885 20 C18 -1.3206 6.6819 -5.8386 C.3 1 noname 0.0335 21 C19 8.4099 -5.3242 -6.2974 C.3 1 noname -0.0654 22 C20 -1.6105 7.3268 -7.1163 C.2 1 noname 0.1348 23 H1 3.5922 -3.5351 -2.2536 H 1 noname 0.0266 24 H2 3.6074 -2.0723 -3.2762 H 1 noname 0.0266 25 H3 1.4643 -4.2673 -3.3297 H 1 noname 0.0266 26 H4 1.4787 -2.8007 -4.3525 H 1 noname 0.0266 27 H5 3.6573 -4.9629 -4.2962 H 1 noname 0.0266 28 H6 3.6728 -3.5011 -5.3180 H 1 noname 0.0266 29 H7 1.4051 -2.8402 -1.2878 H 1 noname 0.0267 30 H8 1.4202 -1.3840 -2.3163 H 1 noname 0.0267 31 H9 5.7846 -4.2352 -3.2192 H 1 noname 0.0266 32 H10 5.8002 -2.7699 -4.2435 H 1 noname 0.0266 33 H11 -0.7307 -3.6060 -2.3789 H 1 noname 0.0270 34 H12 -0.7223 -2.1041 -3.3766 H 1 noname 0.0270 35 H13 5.8459 -5.6646 -5.2611 H 1 noname 0.0266 36 H14 5.8614 -4.1975 -6.2866 H 1 noname 0.0266 37 H15 -2.5519 3.2489 -2.2229 H 1 noname 0.0267 38 H16 -1.0955 2.4865 -2.9106 H 1 noname 0.0267 39 H17 -3.5321 3.4135 -4.5072 H 1 noname 0.0266 40 H18 -2.0629 2.6452 -5.1891 H 1 noname 0.0266 41 H19 -3.9780 1.3912 -3.1456 H 1 noname 0.0270 42 H20 -2.4870 0.6114 -3.7932 H 1 noname 0.0270 43 H21 -0.8206 -2.2403 -0.2665 H 1 noname 0.0309 44 H22 -0.5674 -0.8547 -1.2550 H 1 noname 0.0309 45 H23 -2.1366 5.2779 -3.5967 H 1 noname 0.0267 46 H24 -0.6641 4.5080 -4.2820 H 1 noname 0.0267 47 H25 -3.0791 1.2353 -0.7997 H 1 noname 0.0309 48 H26 -1.5920 0.7222 -1.4971 H 1 noname 0.0309 49 H27 8.0061 -4.9375 -4.2155 H 1 noname 0.0264 50 H28 8.0122 -3.4945 -5.2481 H 1 noname 0.0264 51 H29 -3.0841 5.4450 -5.8626 H 1 noname 0.0272 52 H30 -1.6443 4.6966 -6.5448 H 1 noname 0.0272 53 H31 -2.9881 -2.6859 -1.4001 H 1 noname 0.0572 54 H32 -4.2248 -0.7829 -1.6920 H 1 noname 0.0572 55 H33 -1.6536 7.3243 -5.0235 H 1 noname 0.0372 56 H34 -0.2403 6.6064 -5.7146 H 1 noname 0.0372 57 H35 9.4897 -5.2469 -6.1706 H 1 noname 0.0230 58 H36 8.1121 -6.3715 -6.2467 H 1 noname 0.0230 59 H37 8.1276 -4.9127 -7.2665 H 1 noname 0.0230 60 H38 -1.5289 9.1351 -7.9921 H 1 noname 0.2213 @BOND 1 1 22 1 2 1 60 1 3 2 22 2 4 3 4 1 5 3 5 1 6 3 23 1 7 3 24 1 8 4 6 1 9 4 25 1 10 4 26 1 11 5 7 1 12 5 27 1 13 5 28 1 14 6 8 1 15 6 29 1 16 6 30 1 17 7 9 1 18 7 31 1 19 7 32 1 20 8 13 1 21 8 33 1 22 8 34 1 23 9 16 1 24 9 35 1 25 9 36 1 26 10 11 1 27 10 12 1 28 10 37 1 29 10 38 1 30 11 14 1 31 11 39 1 32 11 40 1 33 12 15 1 34 12 41 1 35 12 42 1 36 13 18 1 37 13 43 1 38 13 44 1 39 14 17 1 40 14 45 1 41 14 46 1 42 15 19 1 43 15 47 1 44 15 48 1 45 16 21 1 46 16 49 1 47 16 50 1 48 17 20 1 49 17 51 1 50 17 52 1 51 18 19 2 52 18 53 1 53 19 54 1 54 20 22 1 55 20 55 1 56 20 56 1 57 21 57 1 58 21 58 1 59 21 59 1 @SUBSTRUCTURE 1 noname 1