@MOLECULE 91810532 58 61 1 SMALL USER_CHARGES @ATOM 1 O1 2.8714 5.7190 -0.6780 O.3 1 noname -0.3328 2 O2 1.7531 4.1652 0.4974 O.3 1 noname -0.2506 3 O3 0.2483 5.6220 -3.9291 O.3 1 noname -0.3873 4 O4 2.0556 7.9146 -3.0923 O.3 1 noname -0.3869 5 O5 1.3081 3.1906 -2.7806 O.3 1 noname -0.3849 6 O6 1.4705 7.0907 1.4801 O.3 1 noname -0.2098 7 O7 -0.1406 7.0287 -0.0924 O.2 1 noname -0.2442 8 O8 -1.3205 -2.6372 -1.1094 O.3 1 noname -0.3464 9 O9 -5.7925 -3.4360 -4.0195 O.3 1 noname -0.2188 10 O10 -6.1532 -3.3836 -1.7969 O.2 1 noname -0.2558 11 N1 -2.1444 -0.8519 -0.1847 N.2 1 noname -0.1743 12 C1 1.2890 5.6080 -2.9632 C.3 1 noname 0.1139 13 C2 1.3629 6.9973 -2.2586 C.3 1 noname 0.1186 14 C3 1.1140 4.3826 -2.0337 C.3 1 noname 0.1338 15 C4 2.0727 6.9167 -0.8719 C.3 1 noname 0.1743 16 C5 2.1813 4.4557 -0.8723 C.3 1 noname 0.1928 17 C6 1.0767 7.0149 0.1911 C.2 1 noname 0.1515 18 C7 1.0819 2.9971 0.6449 C.2 1 noname 0.0167 19 C8 1.8764 1.8282 0.7746 C.2 1 noname -0.0171 20 C9 -0.3440 3.0035 0.5016 C.2 1 noname -0.0171 21 C10 -0.1867 0.5416 0.2495 C.2 1 noname -0.0363 22 C11 1.2061 0.6144 0.5579 C.2 1 noname -0.0162 23 C12 -0.9759 1.7452 0.2815 C.2 1 noname -0.0162 24 C13 -0.8025 -0.6991 -0.1527 C.2 1 noname 0.0761 25 C14 -0.2657 -1.9004 -0.6902 C.2 1 noname 0.0867 26 C15 -2.4614 -2.0062 -0.7744 C.2 1 noname 0.0925 27 C16 -3.8140 -2.5001 -1.0151 C.3 1 noname 0.0218 28 C17 1.0799 -2.3569 -0.8647 C.2 1 noname -0.0248 29 C18 -4.0258 -2.6953 -2.5178 C.3 1 noname 0.0410 30 C19 1.4970 -2.9698 -2.1003 C.2 1 noname -0.0251 31 C20 2.0514 -2.1477 0.1732 C.2 1 noname -0.0251 32 C21 2.8901 -3.2145 -2.3434 C.2 1 noname -0.0507 33 C22 3.4396 -2.3537 -0.0533 C.2 1 noname -0.0507 34 C23 -5.3785 -3.1893 -2.7585 C.2 1 noname 0.1350 35 C24 3.8329 -2.8634 -1.3250 C.2 1 noname -0.0445 36 H1 2.2275 5.4711 -3.5004 H 1 noname 0.0658 37 H2 0.3470 7.3463 -2.0732 H 1 noname 0.0662 38 H3 0.1239 4.4445 -1.5821 H 1 noname 0.0682 39 H4 2.7007 7.7977 -0.7399 H 1 noname 0.0743 40 H5 2.9462 3.7450 -1.2049 H 1 noname 0.0956 41 H6 0.4304 6.3170 -4.5956 H 1 noname 0.2106 42 H7 1.5798 8.0053 -3.9443 H 1 noname 0.2107 43 H8 1.1973 2.4148 -2.1922 H 1 noname 0.2108 44 H9 2.8682 1.8677 1.0096 H 1 noname 0.0650 45 H10 -0.8818 3.8685 0.5547 H 1 noname 0.0650 46 H11 0.8993 6.7282 2.1891 H 1 noname 0.2214 47 H12 1.7369 -0.2541 0.6235 H 1 noname 0.0630 48 H13 -1.9859 1.6974 0.1467 H 1 noname 0.0630 49 H14 -4.5373 -1.7775 -0.6371 H 1 noname 0.0359 50 H15 -3.9498 -3.4523 -0.5023 H 1 noname 0.0359 51 H16 -3.8901 -1.7431 -3.0306 H 1 noname 0.0377 52 H17 -3.3026 -3.4179 -2.8957 H 1 noname 0.0377 53 H18 0.8031 -3.2295 -2.8013 H 1 noname 0.0629 54 H19 1.7373 -1.8440 1.0949 H 1 noname 0.0629 55 H20 3.2013 -3.6292 -3.2218 H 1 noname 0.0622 56 H21 4.1295 -2.1444 0.6683 H 1 noname 0.0622 57 H22 4.8275 -2.9828 -1.5174 H 1 noname 0.0622 58 H23 -6.7391 -3.3359 -4.2529 H 1 noname 0.2213 @BOND 1 1 15 1 2 1 16 1 3 16 2 1 4 2 18 1 5 12 3 1 6 3 41 1 7 13 4 1 8 4 42 1 9 14 5 1 10 5 43 1 11 6 17 1 12 6 46 1 13 7 17 2 14 8 25 1 15 8 26 1 16 9 34 1 17 9 58 1 18 10 34 2 19 11 24 1 20 11 26 2 21 12 13 1 22 12 14 1 23 12 36 1 24 13 15 1 25 13 37 1 26 14 16 1 27 14 38 1 28 15 17 1 29 15 39 1 30 16 40 1 31 18 19 2 32 18 20 1 33 19 22 1 34 19 44 1 35 20 23 2 36 20 45 1 37 21 22 2 38 21 23 1 39 21 24 1 40 22 47 1 41 23 48 1 42 24 25 2 43 25 28 1 44 26 27 1 45 27 29 1 46 27 49 1 47 27 50 1 48 28 30 2 49 28 31 1 50 29 34 1 51 29 51 1 52 29 52 1 53 30 32 1 54 30 53 1 55 31 33 2 56 31 54 1 57 32 35 2 58 32 55 1 59 33 35 1 60 33 56 1 61 35 57 1 @SUBSTRUCTURE 1 noname 1