@MOLECULE 32362 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5188 -1.2479 0.0674 O.3 1 noname -0.2624 2 C1 0.2486 -0.1835 0.3514 C.2 1 noname 0.0220 3 C2 -1.8549 -0.8220 -0.1558 C.3 1 noname 0.0786 4 C3 0.8758 0.4829 -0.7408 C.2 1 noname 0.0257 5 C4 0.4349 0.1426 1.7259 C.2 1 noname -0.0218 6 C5 -2.6895 -1.9795 -0.4646 C.2 1 noname -0.0548 7 O2 0.6313 0.1186 -2.0175 O.3 1 noname -0.2671 8 C6 1.7670 1.5437 -0.4357 C.2 1 noname -0.0198 9 C7 1.3260 1.2033 2.0319 C.2 1 noname -0.0608 10 C8 -3.3579 -2.0496 -1.6814 C.2 1 noname -0.0401 11 C9 -2.8157 -3.0113 0.4581 C.2 1 noname -0.0401 12 C10 1.5621 -0.8786 -2.4118 C.3 1 noname 0.0424 13 C11 1.9579 1.8883 0.9426 C.2 1 noname -0.0561 14 C12 -4.1524 -3.1515 -1.9754 C.2 1 noname -0.0275 15 C13 -3.6102 -4.1133 0.1641 C.2 1 noname -0.0275 16 C14 2.6884 3.1275 1.2441 C.3 1 noname 0.0469 17 C15 -4.2786 -4.1834 -1.0526 C.2 1 noname 0.0003 18 C16 1.8426 4.3701 1.2644 C.2 1 noname -0.0380 19 O3 -5.0503 -5.2537 -1.3382 O.3 1 noname -0.2774 20 C17 2.4301 5.6322 1.5434 C.2 1 noname 0.0320 21 C18 0.4400 4.4142 1.0198 C.2 1 noname 0.0038 22 C19 -6.3772 -5.0126 -0.8936 C.3 1 noname 0.0423 23 N1 1.6772 6.7810 1.5673 N.2 1 noname -0.2550 24 N2 3.7455 5.7043 1.7885 N.3 1 noname -0.1156 25 N3 -0.2851 5.5769 1.0505 N.2 1 noname -0.2774 26 C20 0.3255 6.7660 1.3237 C.2 1 noname 0.0709 27 N4 -0.3831 7.9029 1.3538 N.3 1 noname -0.0813 28 H1 -2.2076 -0.4124 0.7908 H 1 noname 0.0623 29 H2 -1.8310 -0.1938 -1.0463 H 1 noname 0.0623 30 H3 -0.0856 -0.3999 2.5151 H 1 noname 0.0651 31 H4 2.2870 2.0754 -1.2326 H 1 noname 0.0654 32 H5 1.5184 1.4822 3.0679 H 1 noname 0.0626 33 H6 -3.2589 -1.2404 -2.4049 H 1 noname 0.0627 34 H7 -2.2916 -2.9564 1.4122 H 1 noname 0.0627 35 H8 1.9950 -1.3423 -1.5255 H 1 noname 0.0535 36 H9 1.0524 -1.6368 -3.0064 H 1 noname 0.0535 37 H10 2.3535 -0.4221 -3.0064 H 1 noname 0.0535 38 H11 -4.6766 -3.2065 -2.9295 H 1 noname 0.0650 39 H12 -3.7092 -4.9225 0.8877 H 1 noname 0.0650 40 H13 3.0604 2.9994 2.2607 H 1 noname 0.0367 41 H14 3.3895 3.2534 0.4191 H 1 noname 0.0367 42 H15 -0.1126 3.5019 0.7952 H 1 noname 0.0844 43 H16 -6.4001 -5.0085 0.1962 H 1 noname 0.0535 44 H17 -6.7159 -4.0465 -1.2678 H 1 noname 0.0535 45 H18 -7.0341 -5.7978 -1.2678 H 1 noname 0.0535 46 H19 4.2891 4.8580 1.8808 H 1 noname 0.1258 47 H20 4.1934 6.6048 1.8808 H 1 noname 0.1258 48 H21 0.0921 8.7940 1.3652 H 1 noname 0.1273 49 H22 -1.3925 7.8686 1.3652 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 8 13 2 13 9 13 1 14 10 14 1 15 11 15 2 16 13 16 1 17 14 17 2 18 15 17 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 20 24 1 26 21 25 2 27 23 26 2 28 25 26 1 29 26 27 1 30 3 28 1 31 3 29 1 32 5 30 1 33 8 31 1 34 9 32 1 35 10 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 12 37 1 40 14 38 1 41 15 39 1 42 16 40 1 43 16 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 22 45 1 48 24 46 1 49 24 47 1 50 27 48 1 51 27 49 1 @SUBSTRUCTURE 1 noname 1