@MOLECULE 58298316 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 6.2626 -2.1393 0.5827 O.3 1 noname -0.3813 2 O2 4.4999 -3.0357 3.7792 O.2 1 noname -0.2675 3 O3 -6.3068 1.4562 1.2972 O.3 1 noname -0.3840 4 N1 2.2777 -2.4358 3.1987 N.3 1 noname -0.0924 5 N2 1.3486 -4.5942 4.7291 N.3 1 noname -0.0862 6 N3 -0.0128 -1.7257 3.0746 N.2 1 noname -0.2077 7 N4 -0.8228 -3.7257 4.6893 N.2 1 noname -0.2381 8 N5 -4.2553 0.5189 3.1223 N.2 1 noname -0.2322 9 C1 2.6507 -1.4549 2.1879 C.3 1 noname 0.0239 10 C2 2.5443 -2.2092 0.8090 C.3 1 noname -0.0341 11 C3 3.9425 -0.5976 2.4779 C.3 1 noname -0.0341 12 C4 4.9891 -1.5708 0.3005 C.3 1 noname 0.0573 13 C5 4.7972 -0.3132 1.2140 C.3 1 noname -0.0252 14 C6 3.9266 -2.7163 0.3346 C.3 1 noname -0.0252 15 C7 0.9468 -2.5830 3.5147 C.2 1 noname 0.0580 16 C8 3.2825 -3.3187 3.7971 C.2 1 noname 0.1491 17 C9 2.7577 -4.6243 4.4547 C.3 1 noname 0.0760 18 C10 0.4912 -3.6476 4.3227 C.2 1 noname 0.0755 19 C11 7.2777 -1.1834 0.3139 C.3 1 noname 0.0359 20 C12 -1.3356 -1.7896 3.4086 C.2 1 noname 0.0187 21 C13 -1.7484 -2.8435 4.2748 C.2 1 noname 0.0315 22 C14 -2.2543 -0.8079 2.8998 C.2 1 noname 0.0065 23 C15 -5.0250 2.0615 1.3804 C.3 1 noname 0.1010 24 C16 -2.0576 -0.2059 1.6076 C.2 1 noname -0.0113 25 C17 -4.0575 1.0865 1.8750 C.2 1 noname 0.0243 26 C18 -3.4056 -0.3970 3.6659 C.2 1 noname 0.0259 27 C19 -2.9399 0.7491 1.0595 C.2 1 noname -0.0041 28 C20 -5.0847 3.2524 2.3391 C.3 1 noname -0.0306 29 C21 -4.5983 2.5448 -0.0072 C.3 1 noname -0.0306 30 H1 1.9089 -0.6491 2.1290 H 1 noname 0.0477 31 H2 1.8621 -3.0535 0.9084 H 1 noname 0.0284 32 H3 2.1990 -1.4836 0.0725 H 1 noname 0.0284 33 H4 3.6558 0.3458 2.9424 H 1 noname 0.0284 34 H5 4.5660 -1.1978 3.1406 H 1 noname 0.0284 35 H6 5.0233 -1.1999 -0.7257 H 1 noname 0.0602 36 H7 3.8318 -3.1536 -0.6593 H 1 noname 0.0293 37 H8 4.2582 -3.4583 1.0610 H 1 noname 0.0293 38 H9 4.3365 0.4884 0.6367 H 1 noname 0.0293 39 H10 5.7690 0.0852 1.5055 H 1 noname 0.0293 40 H11 2.9841 -5.4728 3.8090 H 1 noname 0.0529 41 H12 3.3353 -4.8499 5.3511 H 1 noname 0.0529 42 H13 1.1979 -4.7855 5.6680 H 1 noname 0.1303 43 H14 8.2532 -1.6189 0.5301 H 1 noname 0.0529 44 H15 7.1249 -0.3051 0.9410 H 1 noname 0.0529 45 H16 7.2342 -0.8926 -0.7356 H 1 noname 0.0529 46 H17 -2.7205 -2.9262 4.5722 H 1 noname 0.0863 47 H18 -1.2415 -0.4828 1.0619 H 1 noname 0.0630 48 H19 -3.5797 -0.7834 4.5937 H 1 noname 0.0846 49 H20 -2.7878 1.1688 0.1424 H 1 noname 0.0643 50 H21 -4.1007 3.7171 2.4029 H 1 noname 0.0263 51 H22 -5.8070 3.9804 1.9698 H 1 noname 0.0263 52 H23 -5.3887 2.9082 3.3276 H 1 noname 0.0263 53 H24 -3.6144 3.0095 0.0566 H 1 noname 0.0263 54 H25 -5.3206 3.2727 -0.3765 H 1 noname 0.0263 55 H26 -4.5558 1.6964 -0.6902 H 1 noname 0.0263 56 H27 -6.2686 0.6934 0.6831 H 1 noname 0.2113 @BOND 1 1 12 1 2 1 19 1 3 2 16 2 4 3 23 1 5 3 56 1 6 4 9 1 7 4 15 1 8 4 16 1 9 5 17 1 10 5 18 1 11 5 42 1 12 6 15 2 13 6 20 1 14 7 18 2 15 7 21 1 16 8 25 2 17 8 26 1 18 9 10 1 19 9 11 1 20 9 30 1 21 10 14 1 22 10 31 1 23 10 32 1 24 11 13 1 25 11 33 1 26 11 34 1 27 12 13 1 28 12 14 1 29 12 35 1 30 13 38 1 31 13 39 1 32 14 36 1 33 14 37 1 34 15 18 1 35 16 17 1 36 17 40 1 37 17 41 1 38 19 43 1 39 19 44 1 40 19 45 1 41 20 21 2 42 20 22 1 43 21 46 1 44 22 24 1 45 22 26 2 46 23 25 1 47 23 28 1 48 23 29 1 49 24 27 2 50 24 47 1 51 25 27 1 52 26 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 29 55 1 @SUBSTRUCTURE 1 noname 1