@MOLECULE 72710684 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 1.8631 -2.9418 1.6329 O.3 1 noname 0.0000 2 O2 0.0464 -2.7036 2.9015 O.2 1 noname 0.0000 3 N1 -0.9723 -0.9183 -2.7175 N.3 1 noname 0.0000 4 N2 -1.6411 -0.8069 1.9049 N.3 1 noname 0.0000 5 C1 -1.8302 -1.5903 -1.6494 C.3 1 noname 0.0000 6 C2 -1.7214 -0.6015 -0.4099 C.3 1 noname 0.0000 7 C3 -0.8697 0.6157 -0.8610 C.3 1 noname 0.0000 8 C4 -0.8925 0.5148 -2.3885 C.3 1 noname 0.0000 9 C5 -1.3188 -3.0624 -1.3045 C.3 1 noname 0.0000 10 C6 0.1390 -2.8124 -0.7146 C.3 1 noname 0.0000 11 C7 0.4202 -1.3862 -2.8892 C.3 1 noname 0.0000 12 C8 -1.0883 -1.2102 0.7626 C.2 1 noname 0.0000 13 C9 -2.9062 0.0146 0.2438 C.2 1 noname 0.0000 14 C10 1.0105 -2.0893 -1.7381 C.2 1 noname 0.0000 15 C11 -0.1122 -2.1484 0.6259 C.2 1 noname 0.0000 16 C12 -1.4783 -0.9792 -4.1007 C.3 1 noname 0.0000 17 C13 -2.7521 -0.1048 1.6270 C.2 1 noname 0.0000 18 C14 -3.9646 0.7932 -0.2899 C.2 1 noname 0.0000 19 C15 2.3684 -2.0146 -1.8006 C.2 1 noname 0.0000 20 C16 0.5611 -2.5989 1.7592 C.2 1 noname 0.0000 21 C17 -3.6448 0.5336 2.5089 C.2 1 noname 0.0000 22 C18 -4.8418 1.4636 0.5917 C.2 1 noname 0.0000 23 C19 -4.6827 1.3345 1.9860 C.2 1 noname 0.0000 24 C20 3.2894 -2.6916 -0.9567 C.3 1 noname 0.0000 25 C21 2.3563 -4.2248 1.9754 C.3 1 noname 0.0000 26 H1 -2.8915 -1.6176 -1.9395 H 1 noname 0.0000 27 H2 -1.3608 1.5379 -0.5505 H 1 noname 0.0000 28 H3 0.1529 0.5005 -0.5016 H 1 noname 0.0000 29 H4 -1.7751 1.0256 -2.7732 H 1 noname 0.0000 30 H5 -0.0263 0.9937 -2.8451 H 1 noname 0.0000 31 H6 -1.9539 -3.4961 -0.5321 H 1 noname 0.0000 32 H7 -1.3204 -3.6670 -2.2115 H 1 noname 0.0000 33 H8 0.5447 -3.8284 -0.5323 H 1 noname 0.0000 34 H9 0.4842 -2.0198 -3.7738 H 1 noname 0.0000 35 H10 1.0688 -0.5561 -3.1694 H 1 noname 0.0000 36 H11 -0.7820 -0.4675 -4.7651 H 1 noname 0.0000 37 H12 -2.4530 -0.4941 -4.1527 H 1 noname 0.0000 38 H13 -1.5740 -2.0208 -4.4071 H 1 noname 0.0000 39 H14 -1.8733 -1.5802 2.4424 H 1 noname 0.0000 40 H15 -4.0662 0.9101 -1.2999 H 1 noname 0.0000 41 H16 2.8654 -1.4764 -2.4994 H 1 noname 0.0000 42 H17 -3.5217 0.4411 3.5156 H 1 noname 0.0000 43 H18 -5.5832 2.0583 0.2193 H 1 noname 0.0000 44 H19 -5.3116 1.8292 2.6199 H 1 noname 0.0000 45 H20 3.9043 -1.9615 -0.4304 H 1 noname 0.0000 46 H21 2.7425 -3.2954 -0.2326 H 1 noname 0.0000 47 H22 3.9280 -3.3371 -1.5597 H 1 noname 0.0000 48 H23 3.4295 -4.2634 1.7887 H 1 noname 0.0000 49 H24 1.8548 -4.9802 1.3705 H 1 noname 0.0000 50 H25 2.1639 -4.4181 3.0308 H 1 noname 0.0000 @BOND 1 1 20 1 2 1 25 1 3 2 20 2 4 3 5 1 5 3 8 1 6 3 11 1 7 3 16 1 8 4 12 1 9 4 17 1 10 4 39 1 11 5 6 1 12 5 9 1 13 5 26 1 14 6 7 1 15 6 12 1 16 6 13 1 17 7 8 1 18 7 27 1 19 7 28 1 20 8 29 1 21 8 30 1 22 9 10 1 23 9 31 1 24 9 32 1 25 10 14 1 26 10 15 1 27 10 33 1 28 11 14 1 29 11 34 1 30 11 35 1 31 12 15 2 32 13 17 1 33 13 18 2 34 14 19 2 35 15 20 1 36 16 36 1 37 16 37 1 38 16 38 1 39 17 21 2 40 18 22 1 41 18 40 1 42 19 24 1 43 19 41 1 44 21 23 1 45 21 42 1 46 22 23 2 47 22 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 25 50 1 @SUBSTRUCTURE 1 noname 1