@MOLECULE 71511836 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 4.8690 -3.8663 1.9812 O.3 1 noname 0.0000 2 O2 1.9223 -4.4226 -1.5890 O.2 1 noname 0.0000 3 O3 0.3087 -2.4679 2.1848 O.3 1 noname 0.0000 4 O4 -0.8560 -1.7722 6.0773 O.2 1 noname 0.0000 5 N1 5.0462 -0.0949 0.9277 N.3 1 noname 0.0000 6 N2 -1.5056 -2.5949 4.1597 N.3 1 noname 0.0000 7 C1 4.5474 -2.7489 1.1311 C.3 1 noname 0.0000 8 C2 5.2961 -1.4461 1.6793 C.3 1 noname 0.0000 9 C3 2.9944 -2.4594 1.2272 C.3 1 noname 0.0000 10 C4 2.6746 -1.2100 0.3278 C.3 1 noname 0.0000 11 C5 3.5608 0.0509 0.5495 C.3 1 noname 0.0000 12 C6 5.9208 0.0021 -0.3331 C.3 1 noname 0.0000 13 C7 5.0005 -1.4237 3.2309 C.3 1 noname 0.0000 14 C8 4.9413 -3.3143 -0.2943 C.3 1 noname 0.0000 15 C9 7.4637 -0.1038 -0.1693 C.3 1 noname 0.0000 16 C10 2.5927 -2.1147 2.6645 C.2 1 noname 0.0000 17 C11 2.2312 -3.7490 0.6800 C.3 1 noname 0.0000 18 C12 3.5632 -1.6442 3.6040 C.2 1 noname 0.0000 19 C13 5.4033 1.1679 1.7203 C.3 1 noname 0.0000 20 C14 8.2985 -0.0180 -1.4590 C.3 1 noname 0.0000 21 C15 8.1926 -1.3637 -0.7079 C.3 1 noname 0.0000 22 C16 4.1321 -4.5526 -0.7735 C.3 1 noname 0.0000 23 C17 2.7149 -4.2550 -0.6112 C.2 1 noname 0.0000 24 C18 1.2413 -2.2001 3.1265 C.2 1 noname 0.0000 25 C19 3.1905 -1.3852 4.9412 C.2 1 noname 0.0000 26 C20 0.8505 -1.9975 4.4759 C.2 1 noname 0.0000 27 C21 1.8633 -1.5637 5.3688 C.2 1 noname 0.0000 28 C22 -0.5065 -2.1283 4.9330 C.2 1 noname 0.0000 29 H1 6.3564 -1.7010 1.6412 H 1 noname 0.0000 30 H2 1.6302 -0.9148 0.4994 H 1 noname 0.0000 31 H3 2.7112 -1.4804 -0.7341 H 1 noname 0.0000 32 H4 3.0017 0.6322 1.2980 H 1 noname 0.0000 33 H5 3.4489 0.6291 -0.3767 H 1 noname 0.0000 34 H6 5.7621 0.9427 -0.8478 H 1 noname 0.0000 35 H7 5.6077 -0.7282 -1.0741 H 1 noname 0.0000 36 H8 5.3582 -0.4968 3.6815 H 1 noname 0.0000 37 H9 5.5767 -2.2091 3.7431 H 1 noname 0.0000 38 H10 4.7445 -2.5917 -1.0832 H 1 noname 0.0000 39 H11 5.9892 -3.6080 -0.3171 H 1 noname 0.0000 40 H12 7.9631 0.4514 0.5972 H 1 noname 0.0000 41 H13 1.1887 -3.5544 0.4650 H 1 noname 0.0000 42 H14 2.2969 -4.5703 1.3988 H 1 noname 0.0000 43 H15 5.2835 2.0655 1.1233 H 1 noname 0.0000 44 H16 4.7584 1.3498 2.5797 H 1 noname 0.0000 45 H17 6.4136 1.1954 2.0915 H 1 noname 0.0000 46 H18 7.6856 0.1856 -2.3362 H 1 noname 0.0000 47 H19 9.2214 0.5531 -1.3313 H 1 noname 0.0000 48 H20 7.5842 -2.1257 -1.2016 H 1 noname 0.0000 49 H21 9.1018 -1.7043 -0.1821 H 1 noname 0.0000 50 H22 4.3387 -5.4336 -0.1731 H 1 noname 0.0000 51 H23 4.3356 -4.7557 -1.8358 H 1 noname 0.0000 52 H24 5.8334 -4.0167 1.8764 H 1 noname 0.0000 53 H25 3.8870 -1.0601 5.6226 H 1 noname 0.0000 54 H26 1.6629 -1.3506 6.3542 H 1 noname 0.0000 55 H27 -0.4804 -1.9229 2.3959 H 1 noname 0.0000 56 H28 -2.4344 -2.3799 4.3860 H 1 noname 0.0000 57 H29 -1.3189 -3.1320 3.3734 H 1 noname 0.0000 @BOND 1 7 1 1 2 1 52 1 3 2 23 2 4 3 24 1 5 3 55 1 6 4 28 2 7 5 8 1 8 5 11 1 9 5 12 1 10 5 19 1 11 6 28 1 12 6 56 1 13 6 57 1 14 7 8 1 15 7 9 1 16 7 14 1 17 8 13 1 18 8 29 1 19 9 10 1 20 9 16 1 21 9 17 1 22 10 11 1 23 10 30 1 24 10 31 1 25 11 32 1 26 11 33 1 27 12 15 1 28 12 34 1 29 12 35 1 30 13 18 1 31 13 36 1 32 13 37 1 33 14 22 1 34 14 38 1 35 14 39 1 36 15 20 1 37 15 21 1 38 15 40 1 39 16 18 2 40 16 24 1 41 17 23 1 42 17 41 1 43 17 42 1 44 18 25 1 45 19 43 1 46 19 44 1 47 19 45 1 48 20 21 1 49 20 46 1 50 20 47 1 51 21 48 1 52 21 49 1 53 22 23 1 54 22 50 1 55 22 51 1 56 24 26 2 57 25 27 2 58 25 53 1 59 26 27 1 60 26 28 1 61 27 54 1 @SUBSTRUCTURE 1 noname 1