@MOLECULE 90479194 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 8.6600 -1.6723 0.0439 O.3 1 noname 0.0000 2 O2 8.5622 -4.2345 -1.2445 O.3 1 noname 0.0000 3 N1 2.4329 -2.5363 4.2054 N.3 1 noname 0.0000 4 C1 1.8127 -2.8570 2.8032 C.3 1 noname 0.0000 5 C2 0.6039 -3.8734 2.6668 C.3 1 noname 0.0000 6 C3 1.6489 -3.0017 5.3564 C.2 1 noname 0.0000 7 C4 2.8867 -3.2242 1.7592 C.3 1 noname 0.0000 8 C5 -0.0088 -4.4111 3.9755 C.3 1 noname 0.0000 9 C6 0.5591 -3.9249 5.2696 C.2 1 noname 0.0000 10 C7 2.4906 -1.0032 4.2798 C.3 1 noname 0.0000 11 C8 3.8179 -3.2442 4.5034 C.3 1 noname 0.0000 12 C9 4.0206 -2.1905 1.4575 C.3 1 noname 0.0000 13 C10 2.0642 -2.6528 6.6751 C.2 1 noname 0.0000 14 C11 0.0046 -4.4687 6.4640 C.2 1 noname 0.0000 15 C12 5.2223 -2.7935 0.8411 C.2 1 noname 0.0000 16 C13 1.5618 -3.2348 7.8460 C.2 1 noname 0.0000 17 C14 0.5109 -4.1432 7.7428 C.2 1 noname 0.0000 18 C15 6.4109 -2.0197 0.7843 C.2 1 noname 0.0000 19 C16 5.2685 -4.1247 0.3352 C.2 1 noname 0.0000 20 C17 7.5657 -2.5015 0.1325 C.2 1 noname 0.0000 21 C18 6.3935 -4.6077 -0.3210 C.2 1 noname 0.0000 22 C19 7.5260 -3.7821 -0.4846 C.2 1 noname 0.0000 23 C20 9.5960 -1.9094 1.1037 C.3 1 noname 0.0000 24 C21 8.3523 -3.8540 -2.6197 C.3 1 noname 0.0000 25 H1 1.3802 -1.9673 2.3346 H 1 noname 0.0000 26 H2 -0.2082 -3.4039 2.0877 H 1 noname 0.0000 27 H3 0.8521 -4.7435 2.0419 H 1 noname 0.0000 28 H4 2.4215 -3.4276 0.7971 H 1 noname 0.0000 29 H5 3.2732 -4.1642 2.1466 H 1 noname 0.0000 30 H6 -1.0847 -4.1837 3.9560 H 1 noname 0.0000 31 H7 0.0771 -5.5062 3.9449 H 1 noname 0.0000 32 H8 4.2319 -3.0678 5.5005 H 1 noname 0.0000 33 H9 3.6725 -4.3459 4.4823 H 1 noname 0.0000 34 H10 2.8433 -0.5774 5.2173 H 1 noname 0.0000 35 H11 1.5218 -0.5426 4.0855 H 1 noname 0.0000 36 H12 3.1334 -0.5429 3.5326 H 1 noname 0.0000 37 H13 4.7011 -3.0837 3.8974 H 1 noname 0.0000 38 H14 3.6267 -1.3791 0.8483 H 1 noname 0.0000 39 H15 4.3855 -1.7094 2.3571 H 1 noname 0.0000 40 H16 2.8256 -2.0004 6.8358 H 1 noname 0.0000 41 H17 -0.7486 -5.1607 6.4291 H 1 noname 0.0000 42 H18 1.9930 -3.0133 8.7651 H 1 noname 0.0000 43 H19 0.1339 -4.5625 8.5942 H 1 noname 0.0000 44 H20 6.4484 -1.0967 1.2422 H 1 noname 0.0000 45 H21 4.4764 -4.7741 0.4424 H 1 noname 0.0000 46 H22 6.3797 -5.5547 -0.7098 H 1 noname 0.0000 47 H23 10.4449 -1.2342 0.9966 H 1 noname 0.0000 48 H24 9.1104 -1.7332 2.0635 H 1 noname 0.0000 49 H25 9.9443 -2.9412 1.0567 H 1 noname 0.0000 50 H26 9.1815 -4.2161 -3.2275 H 1 noname 0.0000 51 H27 7.4205 -4.2904 -2.9793 H 1 noname 0.0000 52 H28 8.2964 -2.7678 -2.6916 H 1 noname 0.0000 @BOND 1 1 20 1 2 1 23 1 3 2 22 1 4 2 24 1 5 3 4 1 6 3 6 1 7 3 10 1 8 3 11 1 9 4 5 1 10 4 7 1 11 4 25 1 12 5 8 1 13 5 26 1 14 5 27 1 15 6 9 1 16 6 13 2 17 7 12 1 18 7 28 1 19 7 29 1 20 8 9 1 21 8 30 1 22 8 31 1 23 9 14 2 24 10 34 1 25 10 35 1 26 10 36 1 27 11 32 1 28 11 33 1 29 11 37 1 30 12 15 1 31 12 38 1 32 12 39 1 33 13 16 1 34 13 40 1 35 14 17 1 36 14 41 1 37 15 18 2 38 15 19 1 39 16 17 2 40 16 42 1 41 17 43 1 42 18 20 1 43 18 44 1 44 19 21 2 45 19 45 1 46 20 22 2 47 21 22 1 48 21 46 1 49 23 47 1 50 23 48 1 51 23 49 1 52 24 50 1 53 24 51 1 54 24 52 1 @SUBSTRUCTURE 1 noname 1