@MOLECULE 76971635 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2547 -1.7677 0.5244 O.3 1 noname 0.0000 2 N1 1.4177 -0.7621 5.3690 N.3 1 noname 0.0000 3 N2 0.9428 0.2738 2.5893 N.3 1 noname 0.0000 4 C1 -1.7932 -0.3120 -0.2410 C.3 1 noname 0.0000 5 C2 -0.3674 -0.3419 0.4421 C.3 1 noname 0.0000 6 C3 -0.3407 0.3751 1.8439 C.3 1 noname 0.0000 7 C4 -1.7169 -0.9813 -1.6670 C.3 1 noname 0.0000 8 C5 -2.9509 -0.9485 0.6341 C.3 1 noname 0.0000 9 C6 1.7039 0.6972 4.9775 C.3 1 noname 0.0000 10 C7 0.7240 -1.5848 4.3131 C.3 1 noname 0.0000 11 C8 0.9696 1.2552 3.7476 C.3 1 noname 0.0000 12 C9 1.2759 -1.1480 2.9586 C.3 1 noname 0.0000 13 C10 -2.8349 -1.9635 -2.0950 C.3 1 noname 0.0000 14 C11 -3.1239 -2.4786 0.4758 C.3 1 noname 0.0000 15 C12 -3.2995 -2.9518 -0.9858 C.3 1 noname 0.0000 16 C13 0.7731 0.1987 -0.4117 C.2 1 noname 0.0000 17 C14 0.5453 -0.8539 6.5784 C.3 1 noname 0.0000 18 C15 2.7258 -1.4468 5.6637 C.3 1 noname 0.0000 19 C16 1.0196 1.5990 -0.5525 C.2 1 noname 0.0000 20 C17 1.6449 -0.6662 -1.0970 C.2 1 noname 0.0000 21 C18 2.0521 2.0791 -1.3660 C.2 1 noname 0.0000 22 C19 2.6628 -0.1887 -1.9481 C.2 1 noname 0.0000 23 C20 2.8576 1.1823 -2.0820 C.2 1 noname 0.0000 24 H1 -2.0519 0.7394 -0.3690 H 1 noname 0.0000 25 H2 -1.0751 -0.0149 2.5386 H 1 noname 0.0000 26 H3 -0.6182 1.4194 1.7023 H 1 noname 0.0000 27 H4 -3.8967 -0.4499 0.4214 H 1 noname 0.0000 28 H5 -2.8404 -0.7984 1.6976 H 1 noname 0.0000 29 H6 -1.6130 -0.1987 -2.4157 H 1 noname 0.0000 30 H7 -0.8167 -1.5844 -1.7642 H 1 noname 0.0000 31 H8 1.5326 1.3557 5.8317 H 1 noname 0.0000 32 H9 2.7546 0.8615 4.7219 H 1 noname 0.0000 33 H10 -0.3744 -1.4778 4.2842 H 1 noname 0.0000 34 H11 0.9034 -2.6731 4.3966 H 1 noname 0.0000 35 H12 -0.0299 1.5664 4.0625 H 1 noname 0.0000 36 H13 1.4909 2.1564 3.4068 H 1 noname 0.0000 37 H14 0.8136 -1.9236 2.3847 H 1 noname 0.0000 38 H15 2.3467 -1.3131 2.8199 H 1 noname 0.0000 39 H16 -3.9643 -2.8127 1.0851 H 1 noname 0.0000 40 H17 -2.2652 -2.9922 0.9055 H 1 noname 0.0000 41 H18 -3.6839 -1.3936 -2.4720 H 1 noname 0.0000 42 H19 -2.4559 -2.5583 -2.9356 H 1 noname 0.0000 43 H20 -4.3510 -3.1910 -1.1572 H 1 noname 0.0000 44 H21 -2.7398 -3.8843 -1.0913 H 1 noname 0.0000 45 H22 2.6009 -2.5052 5.9120 H 1 noname 0.0000 46 H23 3.1985 -0.9313 6.4951 H 1 noname 0.0000 47 H24 3.4088 -1.3879 4.8090 H 1 noname 0.0000 48 H25 0.2995 -1.9005 6.8122 H 1 noname 0.0000 49 H26 -0.3836 -0.2910 6.4228 H 1 noname 0.0000 50 H27 1.0743 -0.4234 7.4220 H 1 noname 0.0000 51 H28 0.6738 -1.9994 0.6583 H 1 noname 0.0000 52 H29 0.4540 2.2872 -0.0626 H 1 noname 0.0000 53 H30 1.5560 -1.6800 -1.0341 H 1 noname 0.0000 54 H31 2.2183 3.0843 -1.4508 H 1 noname 0.0000 55 H32 3.2402 -0.8509 -2.4624 H 1 noname 0.0000 56 H33 3.5917 1.5325 -2.7030 H 1 noname 0.0000 @BOND 1 5 1 1 2 1 51 1 3 2 9 1 4 2 10 1 5 2 17 1 6 2 18 1 7 3 6 1 8 3 11 1 9 3 12 1 10 4 5 1 11 4 7 1 12 4 8 1 13 4 24 1 14 5 6 1 15 5 16 1 16 6 25 1 17 6 26 1 18 7 13 1 19 7 29 1 20 7 30 1 21 8 14 1 22 8 27 1 23 8 28 1 24 9 11 1 25 9 31 1 26 9 32 1 27 10 12 1 28 10 33 1 29 10 34 1 30 11 35 1 31 11 36 1 32 12 37 1 33 12 38 1 34 13 15 1 35 13 41 1 36 13 42 1 37 14 15 1 38 14 39 1 39 14 40 1 40 15 43 1 41 15 44 1 42 16 19 2 43 16 20 1 44 17 48 1 45 17 49 1 46 17 50 1 47 18 45 1 48 18 46 1 49 18 47 1 50 19 21 1 51 19 52 1 52 20 22 2 53 20 53 1 54 21 23 2 55 21 54 1 56 22 23 1 57 22 55 1 58 23 56 1 @SUBSTRUCTURE 1 noname 1