@MOLECULE 119058385 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 1.7895 2.3919 -3.0528 O.3 1 noname 0.0000 2 O2 -2.8518 -4.0187 -0.9864 O.3 1 noname 0.0000 3 O3 -3.6858 -3.2063 -2.8789 O.2 1 noname 0.0000 4 N1 1.6537 1.2263 -2.3707 N.3 1 noname 0.0000 5 N2 -0.1687 0.6979 -0.7233 N.3 1 noname 0.0000 6 N3 -4.2832 -5.3541 -2.2961 N.3 1 noname 0.0000 7 C1 -0.2381 -0.2633 -2.9305 C.3 1 noname 0.0000 8 C2 0.1962 0.9790 -2.0853 C.3 1 noname 0.0000 9 C3 1.0392 -0.8486 -3.5416 C.3 1 noname 0.0000 10 C4 2.1611 0.1506 -3.2368 C.3 1 noname 0.0000 11 C5 -0.7933 -1.0935 -1.8561 C.2 1 noname 0.0000 12 C6 -1.2404 0.0163 -4.0880 C.3 1 noname 0.0000 13 C7 -0.7755 -0.4737 -0.6243 C.2 1 noname 0.0000 14 C8 2.5735 1.3371 -1.2184 C.3 1 noname 0.0000 15 C9 -1.3176 -2.3851 -1.9328 C.2 1 noname 0.0000 16 C10 -1.3501 -1.0554 0.5319 C.2 1 noname 0.0000 17 C11 -2.0330 -2.9292 -0.8264 C.2 1 noname 0.0000 18 C12 -2.0416 -2.2768 0.4142 C.2 1 noname 0.0000 19 C13 -3.6109 -4.1836 -2.0972 C.2 1 noname 0.0000 20 C14 -4.9284 -5.7521 -3.4654 C.2 1 noname 0.0000 21 C15 -5.7042 -6.9645 -3.4919 C.2 1 noname 0.0000 22 C16 -4.8626 -4.9752 -4.6864 C.2 1 noname 0.0000 23 C17 -5.9302 -7.9665 -2.3705 C.3 1 noname 0.0000 24 C18 -6.3596 -7.3008 -4.7085 C.2 1 noname 0.0000 25 C19 -5.5346 -5.3245 -5.8659 C.2 1 noname 0.0000 26 C20 -6.2788 -6.4960 -5.8777 C.2 1 noname 0.0000 27 C21 -5.3669 -7.9145 -0.9063 C.3 1 noname 0.0000 28 H1 -0.4124 1.8638 -2.3269 H 1 noname 0.0000 29 H2 0.9170 -0.9395 -4.6209 H 1 noname 0.0000 30 H3 1.3141 -1.7528 -2.9985 H 1 noname 0.0000 31 H4 2.5300 0.5783 -4.1690 H 1 noname 0.0000 32 H5 3.0174 -0.3477 -2.7824 H 1 noname 0.0000 33 H6 -0.7576 1.3957 -0.3958 H 1 noname 0.0000 34 H7 -1.4694 -0.9163 -4.6036 H 1 noname 0.0000 35 H8 -2.1578 0.4404 -3.6797 H 1 noname 0.0000 36 H9 -0.7961 0.7206 -4.7913 H 1 noname 0.0000 37 H10 2.5172 0.4279 -0.6199 H 1 noname 0.0000 38 H11 2.2883 2.1930 -0.6068 H 1 noname 0.0000 39 H12 3.5932 1.4720 -1.5792 H 1 noname 0.0000 40 H13 -1.2755 -2.8854 -2.8374 H 1 noname 0.0000 41 H14 -1.2852 -0.5990 1.4353 H 1 noname 0.0000 42 H15 -2.5795 -2.6529 1.1983 H 1 noname 0.0000 43 H16 -4.3063 -5.9766 -1.5340 H 1 noname 0.0000 44 H17 -4.3257 -4.1129 -4.8101 H 1 noname 0.0000 45 H18 -6.9816 -8.2527 -2.3454 H 1 noname 0.0000 46 H19 -5.5094 -8.8794 -2.7920 H 1 noname 0.0000 47 H20 -6.9284 -8.1586 -4.7946 H 1 noname 0.0000 48 H21 -5.4661 -4.7307 -6.7013 H 1 noname 0.0000 49 H22 -6.7582 -6.7591 -6.7486 H 1 noname 0.0000 50 H23 -5.7157 -8.7856 -0.3517 H 1 noname 0.0000 51 H24 -5.7167 -7.0068 -0.4145 H 1 noname 0.0000 52 H25 -4.2773 -7.9150 -0.9359 H 1 noname 0.0000 53 H26 1.4322 3.1289 -2.5146 H 1 noname 0.0000 @BOND 1 4 1 1 2 1 53 1 3 2 17 1 4 2 19 1 5 3 19 2 6 4 8 1 7 4 10 1 8 4 14 1 9 5 8 1 10 5 13 1 11 5 33 1 12 6 19 1 13 6 20 1 14 6 43 1 15 7 8 1 16 7 9 1 17 7 11 1 18 7 12 1 19 8 28 1 20 9 10 1 21 9 29 1 22 9 30 1 23 10 31 1 24 10 32 1 25 11 13 2 26 11 15 1 27 12 34 1 28 12 35 1 29 12 36 1 30 13 16 1 31 14 37 1 32 14 38 1 33 14 39 1 34 15 17 2 35 15 40 1 36 16 18 2 37 16 41 1 38 17 18 1 39 18 42 1 40 20 21 1 41 20 22 2 42 21 23 1 43 21 24 2 44 22 25 1 45 22 44 1 46 23 27 1 47 23 45 1 48 23 46 1 49 24 26 1 50 24 47 1 51 25 26 2 52 25 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 27 52 1 @SUBSTRUCTURE 1 noname 1