@MOLECULE 66577113 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2666 -2.2544 4.2729 O.3 1 noname -0.1936 2 O2 -1.6751 -1.7082 6.6919 O.3 1 noname -0.3745 3 O3 -2.2258 -3.4030 3.7107 O.2 1 noname -0.2402 4 N1 0.7154 0.6186 2.3203 N.3 1 noname -0.3055 5 C1 -1.0167 -1.2140 2.0804 C.3 1 noname -0.0012 6 C2 1.3992 -1.8311 2.5140 C.3 1 noname -0.0012 7 C3 -0.0825 -2.2371 2.8328 C.3 1 noname 0.0755 8 C4 -0.8732 -1.4244 0.5376 C.3 1 noname -0.0467 9 C5 1.6762 -2.1176 1.0008 C.3 1 noname -0.0467 10 C6 -0.7039 0.2444 2.5419 C.3 1 noname 0.0033 11 C7 1.6735 -0.3459 2.9188 C.3 1 noname 0.0033 12 C8 0.5936 -1.5680 0.0132 C.3 1 noname -0.0525 13 C9 -3.3449 -3.4467 6.1698 C.3 1 noname 0.0016 14 C10 -1.8405 -2.9905 6.0825 C.3 1 noname 0.1778 15 C11 -4.3904 -2.4725 5.5667 C.3 1 noname -0.0468 16 C12 -3.9422 -3.6557 7.5786 C.3 1 noname -0.0468 17 C13 -1.4867 -2.9144 4.5925 C.2 1 noname 0.1603 18 C14 -5.7026 -3.1341 5.9745 C.3 1 noname -0.0529 19 C15 -5.4567 -3.7309 7.3593 C.3 1 noname -0.0529 20 C16 0.9593 1.9517 2.8687 C.3 1 noname -0.0133 21 C17 -0.8181 -4.0010 6.6449 C.2 1 noname -0.0368 22 C18 0.0943 -3.6002 7.6140 C.2 1 noname -0.0453 23 C19 -0.8098 -5.3118 6.1824 C.2 1 noname -0.0453 24 C20 1.0149 -4.5101 8.1205 C.2 1 noname -0.0574 25 C21 0.1109 -6.2217 6.6889 C.2 1 noname -0.0574 26 C22 1.0233 -5.8208 7.6579 C.2 1 noname -0.0608 27 H1 -2.0680 -1.3846 2.3158 H 1 noname 0.0342 28 H2 2.0714 -2.4427 3.1108 H 1 noname 0.0342 29 H3 -0.2380 -3.2572 2.4227 H 1 noname 0.0616 30 H4 -1.4545 -2.2951 0.2340 H 1 noname 0.0271 31 H5 -1.3576 -0.5972 0.0188 H 1 noname 0.0271 32 H6 1.7945 -3.1906 0.8499 H 1 noname 0.0271 33 H7 2.6494 -1.7078 0.7305 H 1 noname 0.0271 34 H8 -0.9469 0.3510 3.5992 H 1 noname 0.0434 35 H9 -1.3384 0.9711 2.0345 H 1 noname 0.0434 36 H10 1.6500 -0.2550 4.0047 H 1 noname 0.0434 37 H11 2.6917 -0.0475 2.6689 H 1 noname 0.0434 38 H12 0.5966 -2.1656 -0.8984 H 1 noname 0.0267 39 H13 0.9103 -0.5480 -0.2042 H 1 noname 0.0267 40 H14 -3.4724 -4.4082 5.6723 H 1 noname 0.0341 41 H15 -4.3061 -1.5015 6.0547 H 1 noname 0.0271 42 H16 -4.2875 -2.3317 4.4908 H 1 noname 0.0271 43 H17 -3.7079 -2.7942 8.2039 H 1 noname 0.0271 44 H18 -3.5447 -4.5396 8.0775 H 1 noname 0.0271 45 H19 -6.4859 -2.3788 6.0383 H 1 noname 0.0267 46 H20 -5.9225 -3.9417 5.2763 H 1 noname 0.0267 47 H21 -5.9632 -3.1255 8.1110 H 1 noname 0.0267 48 H22 -5.8306 -4.7547 7.3709 H 1 noname 0.0267 49 H23 2.0015 2.2265 2.7059 H 1 noname 0.0394 50 H24 0.3114 2.6734 2.3712 H 1 noname 0.0394 51 H25 0.7469 1.9492 3.9378 H 1 noname 0.0394 52 H26 -2.2360 -1.0515 6.2287 H 1 noname 0.2120 53 H27 0.0882 -2.6383 7.9534 H 1 noname 0.0626 54 H28 -1.4793 -5.6059 5.4713 H 1 noname 0.0626 55 H29 1.6845 -4.2160 8.8316 H 1 noname 0.0622 56 H30 0.1170 -7.1835 6.3495 H 1 noname 0.0622 57 H31 1.6988 -6.4886 8.0296 H 1 noname 0.0622 @BOND 1 1 7 1 2 1 17 1 3 2 14 1 4 2 52 1 5 3 17 2 6 4 10 1 7 4 11 1 8 4 20 1 9 5 7 1 10 5 8 1 11 5 10 1 12 5 27 1 13 6 7 1 14 6 9 1 15 6 11 1 16 6 28 1 17 7 29 1 18 8 12 1 19 8 30 1 20 8 31 1 21 9 12 1 22 9 32 1 23 9 33 1 24 10 34 1 25 10 35 1 26 11 36 1 27 11 37 1 28 12 38 1 29 12 39 1 30 13 14 1 31 13 15 1 32 13 16 1 33 13 40 1 34 14 17 1 35 14 21 1 36 15 18 1 37 15 41 1 38 15 42 1 39 16 19 1 40 16 43 1 41 16 44 1 42 18 19 1 43 18 45 1 44 18 46 1 45 19 47 1 46 19 48 1 47 20 49 1 48 20 50 1 49 20 51 1 50 21 22 2 51 21 23 1 52 22 24 1 53 22 53 1 54 23 25 2 55 23 54 1 56 24 26 2 57 24 55 1 58 25 26 1 59 25 56 1 60 26 57 1 @SUBSTRUCTURE 1 noname 1