@MOLECULE 89837055 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2649 -1.6433 2.0101 O.2 1 noname -0.2647 2 O2 -3.9451 3.8575 3.5380 O.2 1 noname -0.2755 3 N1 -3.9144 -1.2416 -0.0786 N.3 1 noname -0.2923 4 N2 -4.5975 -3.3904 -2.0783 N.3 1 noname -0.3037 5 N3 -2.6987 0.0602 2.7698 N.3 1 noname -0.0816 6 N4 -4.6192 1.8281 4.4682 N.3 1 noname -0.1249 7 N5 -4.6256 -1.4054 2.7788 N.2 1 noname -0.2213 8 C1 -4.0407 -0.9163 -1.5406 C.3 1 noname 0.0116 9 C2 -4.0216 -2.7231 0.2468 C.3 1 noname 0.0116 10 C3 -4.9955 -3.5368 -0.6383 C.3 1 noname 0.0108 11 C4 -4.0368 -2.0832 -2.5886 C.3 1 noname 0.0108 12 C5 -2.6058 -0.6153 0.2704 C.3 1 noname 0.0735 13 C6 -5.7039 -3.8137 -2.9352 C.3 1 noname -0.0132 14 C7 -2.1299 -0.7869 1.7259 C.2 1 noname 0.1577 15 C8 -1.8175 1.0146 3.3720 C.2 1 noname 0.0281 16 C9 -4.0442 -0.2043 3.1509 C.2 1 noname 0.0617 17 C10 -2.2831 2.2229 4.0215 C.2 1 noname 0.0202 18 C11 -4.9295 0.6512 3.9107 C.2 1 noname 0.0388 19 C12 -0.3738 0.8195 3.3729 C.2 1 noname -0.0137 20 C13 -3.6538 2.7240 3.9771 C.2 1 noname 0.0948 21 C14 -1.4193 3.1284 4.7068 C.2 1 noname -0.0048 22 C15 -6.2878 0.2919 4.1194 C.2 1 noname -0.0100 23 C16 0.5040 1.7333 4.0072 C.2 1 noname -0.0311 24 C17 -0.0255 2.8621 4.6841 C.2 1 noname -0.0417 25 C18 -6.8065 -0.9265 3.6249 C.2 1 noname -0.0212 26 C19 -5.9235 -1.7939 2.9576 C.2 1 noname 0.0010 27 H1 -4.9178 -0.2888 -1.6987 H 1 noname 0.0444 28 H2 -3.1997 -0.2750 -1.8042 H 1 noname 0.0444 29 H3 -4.2942 -2.8461 1.2949 H 1 noname 0.0444 30 H4 -3.0236 -3.1308 0.0858 H 1 noname 0.0444 31 H5 -4.5864 -1.7746 -3.4780 H 1 noname 0.0443 32 H6 -2.9989 -2.2850 -2.8533 H 1 noname 0.0443 33 H7 -6.0099 -3.1621 -0.5018 H 1 noname 0.0443 34 H8 -5.0326 -4.5926 -0.3699 H 1 noname 0.0443 35 H9 -2.6320 0.4451 0.0193 H 1 noname 0.0527 36 H10 -1.8913 -1.1441 -0.3605 H 1 noname 0.0527 37 H11 -5.4149 -3.7073 -3.9808 H 1 noname 0.0394 38 H12 -6.5770 -3.1927 -2.7346 H 1 noname 0.0394 39 H13 -5.9446 -4.8566 -2.7290 H 1 noname 0.0394 40 H14 0.0161 0.0021 2.9037 H 1 noname 0.0639 41 H15 -5.0973 2.0822 5.2730 H 1 noname 0.1375 42 H16 -1.7918 3.9413 5.1975 H 1 noname 0.0631 43 H17 -6.8997 0.9243 4.6352 H 1 noname 0.0641 44 H18 1.5120 1.5801 3.9773 H 1 noname 0.0623 45 H19 0.6107 3.4974 5.1659 H 1 noname 0.0622 46 H20 -7.7897 -1.1687 3.7481 H 1 noname 0.0639 47 H21 -6.2464 -2.6979 2.6128 H 1 noname 0.0839 @BOND 1 1 14 2 2 2 20 2 3 3 8 1 4 3 9 1 5 3 12 1 6 4 10 1 7 4 11 1 8 4 13 1 9 5 14 1 10 5 15 1 11 5 16 1 12 6 18 1 13 6 20 1 14 6 41 1 15 7 16 1 16 7 26 2 17 8 11 1 18 8 27 1 19 8 28 1 20 9 10 1 21 9 29 1 22 9 30 1 23 10 33 1 24 10 34 1 25 11 31 1 26 11 32 1 27 12 14 1 28 12 35 1 29 12 36 1 30 13 37 1 31 13 38 1 32 13 39 1 33 15 17 1 34 15 19 2 35 16 18 2 36 17 20 1 37 17 21 2 38 18 22 1 39 19 23 1 40 19 40 1 41 21 24 1 42 21 42 1 43 22 25 2 44 22 43 1 45 23 24 2 46 23 44 1 47 24 45 1 48 25 26 1 49 25 46 1 50 26 47 1 @SUBSTRUCTURE 1 noname 1