@MOLECULE 71587426 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4869 -2.4328 -0.4867 O.3 1 noname 0.0000 2 N1 -2.8784 -2.6713 -3.9173 N.3 1 noname 0.0000 3 C1 -1.7408 -2.2927 -3.1015 C.3 1 noname 0.0000 4 C2 -0.8801 -1.1149 -0.9227 C.3 1 noname 0.0000 5 C3 -1.3604 -0.3092 0.3562 C.3 1 noname 0.0000 6 C4 -2.3801 -3.4982 -4.9957 C.3 1 noname 0.0000 7 C5 -3.4667 -1.5531 -4.6588 C.3 1 noname 0.0000 8 C6 -2.0928 -1.4755 -1.8329 C.3 1 noname 0.0000 9 C7 -3.6250 -3.5824 -5.8594 C.3 1 noname 0.0000 10 C8 -4.3166 -2.2276 -5.7227 C.3 1 noname 0.0000 11 C9 -0.1612 0.1786 1.2677 C.3 1 noname 0.0000 12 C10 -2.5108 -1.0159 1.1763 C.3 1 noname 0.0000 13 C11 -3.9539 -3.3388 -3.1858 C.3 1 noname 0.0000 14 C12 -0.3127 0.0852 2.8141 C.3 1 noname 0.0000 15 C13 -1.9956 -1.9475 2.3085 C.3 1 noname 0.0000 16 C14 -1.0453 -1.2068 3.3044 C.3 1 noname 0.0000 17 C15 0.2257 -0.3947 -1.6835 C.2 1 noname 0.0000 18 C16 1.5909 -0.7728 -1.4228 C.2 1 noname 0.0000 19 C17 -0.0425 0.6703 -2.6466 C.2 1 noname 0.0000 20 C18 2.6736 -0.1100 -2.0725 C.2 1 noname 0.0000 21 C19 1.0219 1.3237 -3.3192 C.2 1 noname 0.0000 22 C20 2.3666 0.9220 -3.0046 C.2 1 noname 0.0000 23 H1 -1.1853 -3.1860 -2.8157 H 1 noname 0.0000 24 H2 -1.0337 -1.7280 -3.7091 H 1 noname 0.0000 25 H3 -1.8107 0.6031 -0.0350 H 1 noname 0.0000 26 H4 -2.1369 -4.4888 -4.6114 H 1 noname 0.0000 27 H5 -1.5646 -2.9945 -5.5146 H 1 noname 0.0000 28 H6 -4.1082 -0.9741 -3.9945 H 1 noname 0.0000 29 H7 -2.6743 -0.9779 -5.1377 H 1 noname 0.0000 30 H8 -2.8381 -2.0149 -1.2484 H 1 noname 0.0000 31 H9 -2.5560 -0.5554 -2.1893 H 1 noname 0.0000 32 H10 -4.2803 -4.3650 -5.4770 H 1 noname 0.0000 33 H11 -3.3972 -3.8313 -6.8958 H 1 noname 0.0000 34 H12 -5.3276 -2.3725 -5.3421 H 1 noname 0.0000 35 H13 -4.3035 -1.6320 -6.6354 H 1 noname 0.0000 36 H14 0.1154 1.1958 0.9905 H 1 noname 0.0000 37 H15 0.6532 -0.5069 1.0334 H 1 noname 0.0000 38 H16 -3.1718 -0.2601 1.6003 H 1 noname 0.0000 39 H17 -3.1395 -1.5852 0.4916 H 1 noname 0.0000 40 H18 -4.7625 -3.5857 -3.8737 H 1 noname 0.0000 41 H19 -4.3295 -2.6755 -2.4066 H 1 noname 0.0000 42 H20 -3.5715 -4.2529 -2.7315 H 1 noname 0.0000 43 H21 -0.8420 0.9645 3.1811 H 1 noname 0.0000 44 H22 0.6694 0.1495 3.2827 H 1 noname 0.0000 45 H23 -2.8443 -2.3595 2.8544 H 1 noname 0.0000 46 H24 -1.4026 -2.7264 1.8289 H 1 noname 0.0000 47 H25 -1.5831 -0.9913 4.2277 H 1 noname 0.0000 48 H26 -0.2820 -1.9430 3.5566 H 1 noname 0.0000 49 H27 0.2427 -2.3576 0.1633 H 1 noname 0.0000 50 H28 1.7863 -1.5262 -0.7635 H 1 noname 0.0000 51 H29 -1.0055 0.9472 -2.8375 H 1 noname 0.0000 52 H30 3.6406 -0.3678 -1.8753 H 1 noname 0.0000 53 H31 0.8391 2.0562 -4.0051 H 1 noname 0.0000 54 H32 3.1376 1.3994 -3.4716 H 1 noname 0.0000 @BOND 1 1 4 1 2 1 49 1 3 2 3 1 4 2 6 1 5 2 7 1 6 2 13 1 7 3 8 1 8 3 23 1 9 3 24 1 10 4 5 1 11 4 8 1 12 4 17 1 13 5 11 1 14 5 12 1 15 5 25 1 16 6 9 1 17 6 26 1 18 6 27 1 19 7 10 1 20 7 28 1 21 7 29 1 22 8 30 1 23 8 31 1 24 9 10 1 25 9 32 1 26 9 33 1 27 10 34 1 28 10 35 1 29 11 14 1 30 11 36 1 31 11 37 1 32 12 15 1 33 12 38 1 34 12 39 1 35 13 40 1 36 13 41 1 37 13 42 1 38 14 16 1 39 14 43 1 40 14 44 1 41 15 16 1 42 15 45 1 43 15 46 1 44 16 47 1 45 16 48 1 46 17 18 2 47 17 19 1 48 18 20 1 49 18 50 1 50 19 21 2 51 19 51 1 52 20 22 2 53 20 52 1 54 21 22 1 55 21 53 1 56 22 54 1 @SUBSTRUCTURE 1 noname 1