@MOLECULE 91617799 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6456 4.1746 1.5741 O.3 1 noname 0.0000 2 N1 -0.1083 0.8009 -1.2568 N.3 1 noname 0.0000 3 N2 -2.0902 -2.1977 -0.1104 N.3 1 noname 0.0000 4 C1 -0.7794 1.8186 -0.2979 C.3 1 noname 0.0000 5 C2 -0.1548 -0.5912 -0.5867 C.3 1 noname 0.0000 6 C3 0.0663 1.9099 1.0598 C.3 1 noname 0.0000 7 C4 1.2425 0.8561 0.9885 C.3 1 noname 0.0000 8 C5 0.6574 -0.5815 0.7610 C.3 1 noname 0.0000 9 C6 1.3227 1.2192 -1.5304 C.3 1 noname 0.0000 10 C7 -2.2596 1.4764 0.0746 C.3 1 noname 0.0000 11 C8 2.1867 1.1438 -0.2272 C.2 1 noname 0.0000 12 C9 -1.5403 -0.9630 -0.1825 C.2 1 noname 0.0000 13 C10 -0.6388 0.7981 -2.6535 C.3 1 noname 0.0000 14 C11 -2.4835 0.0126 0.1671 C.2 1 noname 0.0000 15 C12 0.5046 3.3569 1.4163 C.3 1 noname 0.0000 16 C13 -3.6579 -0.6651 0.4518 C.2 1 noname 0.0000 17 C14 3.5061 1.2986 -0.1631 C.2 1 noname 0.0000 18 C15 -3.3657 -2.0469 0.2921 C.2 1 noname 0.0000 19 C16 -4.9661 -0.1891 0.7593 C.2 1 noname 0.0000 20 C17 4.1766 1.2052 1.0966 C.3 1 noname 0.0000 21 C18 -4.3723 -3.0437 0.4399 C.2 1 noname 0.0000 22 C19 -5.9718 -1.1861 0.9005 C.2 1 noname 0.0000 23 C20 -5.6881 -2.5697 0.7235 C.2 1 noname 0.0000 24 H1 -0.8690 2.7948 -0.7895 H 1 noname 0.0000 25 H2 0.2723 -1.3825 -1.2179 H 1 noname 0.0000 26 H3 -0.5184 1.6374 1.9459 H 1 noname 0.0000 27 H4 1.8126 0.8484 1.9199 H 1 noname 0.0000 28 H5 -0.0059 -0.8386 1.5868 H 1 noname 0.0000 29 H6 1.4938 -1.2779 0.7022 H 1 noname 0.0000 30 H7 1.3357 2.2385 -1.9165 H 1 noname 0.0000 31 H8 1.8033 0.5853 -2.2755 H 1 noname 0.0000 32 H9 -2.9297 1.8999 -0.6735 H 1 noname 0.0000 33 H10 -2.5751 1.9704 0.9936 H 1 noname 0.0000 34 H11 -0.1049 0.0532 -3.2435 H 1 noname 0.0000 35 H12 -1.7015 0.5559 -2.6381 H 1 noname 0.0000 36 H13 -0.4972 1.7833 -3.0979 H 1 noname 0.0000 37 H14 1.0728 3.3457 2.3465 H 1 noname 0.0000 38 H15 1.1269 3.7558 0.6152 H 1 noname 0.0000 39 H16 -1.6468 -3.0366 -0.3116 H 1 noname 0.0000 40 H17 4.0240 1.4785 -0.9874 H 1 noname 0.0000 41 H18 -0.3690 5.0875 1.7990 H 1 noname 0.0000 42 H19 -5.1686 0.8043 0.8713 H 1 noname 0.0000 43 H20 4.6878 2.1447 1.3065 H 1 noname 0.0000 44 H21 3.4479 1.0046 1.8820 H 1 noname 0.0000 45 H22 4.9050 0.3951 1.0612 H 1 noname 0.0000 46 H23 -4.1648 -4.0382 0.3483 H 1 noname 0.0000 47 H24 -6.9227 -0.9012 1.1350 H 1 noname 0.0000 48 H25 -6.4495 -3.2439 0.8019 H 1 noname 0.0000 @BOND 1 1 15 1 2 1 41 1 3 2 4 1 4 2 5 1 5 2 9 1 6 2 13 1 7 3 12 1 8 3 18 1 9 3 39 1 10 4 6 1 11 4 10 1 12 4 24 1 13 5 8 1 14 5 12 1 15 5 25 1 16 6 7 1 17 6 15 1 18 6 26 1 19 7 8 1 20 7 11 1 21 7 27 1 22 8 28 1 23 8 29 1 24 9 11 1 25 9 30 1 26 9 31 1 27 10 14 1 28 10 32 1 29 10 33 1 30 11 17 2 31 12 14 2 32 13 34 1 33 13 35 1 34 13 36 1 35 14 16 1 36 15 37 1 37 15 38 1 38 16 18 1 39 16 19 2 40 17 20 1 41 17 40 1 42 18 21 2 43 19 22 1 44 19 42 1 45 20 43 1 46 20 44 1 47 20 45 1 48 21 23 1 49 21 46 1 50 22 23 2 51 22 47 1 52 23 48 1 @SUBSTRUCTURE 1 noname 1