@MOLECULE DB02669 53 55 1 SMALL USER_CHARGES @ATOM 1 S1 -2.6717 5.7658 -2.4982 S.3 1 noname -0.1660 2 C1 -3.9960 4.5718 -2.2514 C.3 1 noname 0.0793 3 C2 -3.5975 3.6073 -1.2304 C.2 1 noname 0.0462 4 C3 -5.2621 5.3011 -1.7977 C.3 1 noname -0.0077 5 O1 -4.2727 3.4889 -0.1851 O.2 1 noname -0.2918 6 N1 -2.5080 2.8491 -1.4138 N.3 1 noname -0.0699 7 C4 -5.6606 6.2656 -2.8187 C.2 1 noname -0.0543 8 C5 -2.1232 1.9176 -0.4277 C.3 1 noname 0.0768 9 C6 -6.7907 7.0522 -2.6285 C.2 1 noname -0.0568 10 C7 -4.9098 6.3974 -3.9810 C.2 1 noname -0.0568 11 C8 -0.9150 1.2217 -0.8607 C.2 1 noname 0.0550 12 C9 -7.1701 7.9705 -3.6006 C.2 1 noname -0.0604 13 C10 -5.2891 7.3157 -4.9531 C.2 1 noname -0.0604 14 O2 -0.3944 1.4999 -1.9625 O.2 1 noname -0.2889 15 N2 -0.3641 0.2847 -0.0769 N.3 1 noname -0.0510 16 C11 -6.4193 8.1022 -4.7629 C.2 1 noname -0.0616 17 C12 1.0445 -0.1090 0.0457 C.3 1 noname 0.0431 18 C13 -1.0091 -0.6132 0.8804 C.3 1 noname 0.1035 19 C14 1.8946 0.6949 -0.8652 C.2 1 noname -0.0471 20 C15 1.0290 -1.6373 0.0164 C.3 1 noname -0.0308 21 C16 -2.4325 -0.7128 0.5714 C.2 1 noname 0.1441 22 C17 -0.3362 -1.9702 0.6347 C.3 1 noname -0.0256 23 C18 2.2522 0.3429 -2.2121 C.2 1 noname -0.0521 24 C19 2.2240 1.9893 -0.3336 C.2 1 noname -0.0521 25 O3 -3.2821 -0.3675 1.4208 O.2 1 noname -0.2493 26 O4 -2.8312 -1.1778 -0.6316 O.3 1 noname -0.2138 27 C20 2.8606 1.3197 -3.0614 C.2 1 noname -0.0592 28 C21 2.8132 2.9781 -1.1785 C.2 1 noname -0.0592 29 C22 3.0954 2.6371 -2.5365 C.2 1 noname -0.0613 30 H1 -2.2213 6.1719 -1.3258 H 1 noname 0.1030 31 H2 -4.3025 3.9281 -3.0759 H 1 noname 0.0513 32 H3 -6.0658 4.5664 -1.7495 H 1 noname 0.0332 33 H4 -5.0060 5.8874 -0.9152 H 1 noname 0.0332 34 H5 -1.9909 2.9762 -2.2720 H 1 noname 0.1315 35 H6 -1.8641 2.5006 0.4561 H 1 noname 0.0529 36 H7 -2.9239 1.1796 -0.3782 H 1 noname 0.0529 37 H8 -7.3795 6.9489 -1.7170 H 1 noname 0.0625 38 H9 -4.0235 5.7806 -4.1302 H 1 noname 0.0625 39 H10 -8.0563 8.5873 -3.4514 H 1 noname 0.0622 40 H11 -4.7003 7.4190 -5.8646 H 1 noname 0.0622 41 H12 -6.7167 8.8223 -5.5252 H 1 noname 0.0622 42 H13 1.5441 0.1787 0.9707 H 1 noname 0.0523 43 H14 -0.9377 -0.2362 1.9006 H 1 noname 0.0580 44 H15 1.0194 -1.9570 -1.0256 H 1 noname 0.0287 45 H16 1.8064 -1.9978 0.6899 H 1 noname 0.0287 46 H17 -0.1562 -2.4308 1.6061 H 1 noname 0.0289 47 H18 -0.9210 -2.4978 -0.1187 H 1 noname 0.0289 48 H19 2.0626 -0.6623 -2.5886 H 1 noname 0.0626 49 H20 2.0264 2.2216 0.7129 H 1 noname 0.0626 50 H21 -2.8276 -2.1377 -0.6208 H 1 noname 0.2213 51 H22 3.1386 1.0661 -4.0844 H 1 noname 0.0622 52 H23 3.0428 3.9722 -0.7950 H 1 noname 0.0622 53 H24 3.5027 3.4062 -3.1928 H 1 noname 0.0622 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 6 8 1 8 7 9 2 9 7 10 1 10 8 11 1 11 9 12 1 12 10 13 2 13 11 14 2 14 11 15 1 15 12 16 2 16 13 16 1 17 15 17 1 18 15 18 1 19 17 19 1 20 17 20 1 21 18 21 1 22 18 22 1 23 19 23 2 24 19 24 1 25 20 22 1 26 21 25 2 27 21 26 1 28 23 27 1 29 24 28 2 30 27 29 2 31 28 29 1 32 1 30 1 33 2 31 1 34 4 32 1 35 4 33 1 36 6 34 1 37 8 35 1 38 8 36 1 39 9 37 1 40 10 38 1 41 12 39 1 42 13 40 1 43 16 41 1 44 17 42 1 45 18 43 1 46 20 44 1 47 20 45 1 48 22 46 1 49 22 47 1 50 23 48 1 51 24 49 1 52 26 50 1 53 27 51 1 54 28 52 1 55 29 53 1 @SUBSTRUCTURE 1 noname 1