@MOLECULE 76968661 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 1.9793 -6.9744 -2.6118 O.3 1 noname -0.2700 2 O2 -1.1891 -3.9020 -5.9073 O.3 1 noname -0.1995 3 O3 -2.2441 -4.2796 -2.0455 O.2 1 noname -0.2940 4 N1 4.6398 -4.2044 0.1054 N.3 1 noname -0.3092 5 C1 3.0025 -6.1492 -1.9905 C.3 1 noname 0.0905 6 C2 2.5042 -4.8916 -1.1861 C.3 1 noname -0.0091 7 C3 3.4596 -3.7760 -0.6660 C.3 1 noname 0.0004 8 C4 3.7745 -7.1215 -1.1495 C.2 1 noname -0.0421 9 C5 1.1874 -6.2930 -3.4686 C.2 1 noname 0.0060 10 C6 4.5667 -8.1370 -1.7330 C.2 1 noname -0.0488 11 C7 3.7988 -7.0200 0.2824 C.2 1 noname -0.0488 12 C8 -0.7513 -4.8472 -3.7587 C.2 1 noname 0.0274 13 C9 0.0381 -5.6752 -2.9465 C.2 1 noname 0.0205 14 C10 5.4124 -3.0298 0.5066 C.3 1 noname -0.0136 15 C11 5.4725 -5.0761 -0.7217 C.3 1 noname -0.0136 16 C12 -0.3980 -4.6746 -5.1130 C.2 1 noname 0.0292 17 C13 1.5449 -6.1209 -4.8186 C.2 1 noname -0.0019 18 C14 0.7457 -5.3043 -5.6469 C.2 1 noname -0.0013 19 C15 5.4312 -8.9030 -0.9216 C.2 1 noname -0.0583 20 C16 4.7664 -7.6508 1.0625 C.2 1 noname -0.0583 21 C17 -1.8856 -4.1949 -3.2374 C.2 1 noname 0.0902 22 C18 5.5404 -8.6562 0.4698 C.2 1 noname -0.0610 23 C19 -2.3148 -3.2739 -5.4522 C.2 1 noname 0.0081 24 C20 -2.6789 -3.4267 -4.0978 C.2 1 noname 0.0703 25 C21 -3.0857 -2.4949 -6.3417 C.2 1 noname -0.0276 26 C22 -3.1348 -2.8261 -7.7144 C.2 1 noname -0.0336 27 C23 -3.8222 -1.3760 -5.8746 C.2 1 noname -0.0336 28 C24 -3.9186 -2.0585 -8.5959 C.2 1 noname -0.0527 29 C25 -4.6077 -0.6195 -6.7513 C.2 1 noname -0.0527 30 C26 -4.6522 -0.9597 -8.1120 C.2 1 noname -0.0527 31 H1 3.6524 -5.7684 -2.7816 H 1 noname 0.0660 32 H2 1.6637 -4.4355 -1.7091 H 1 noname 0.0310 33 H3 2.0683 -5.3378 -0.2922 H 1 noname 0.0310 34 H4 2.8894 -3.0511 -0.0851 H 1 noname 0.0431 35 H5 3.8637 -3.2775 -1.5470 H 1 noname 0.0431 36 H6 4.5502 -8.2951 -2.7486 H 1 noname 0.0626 37 H7 3.1133 -6.4552 0.8054 H 1 noname 0.0626 38 H8 -0.1851 -5.7866 -1.9601 H 1 noname 0.0658 39 H9 6.2854 -3.3466 1.0772 H 1 noname 0.0394 40 H10 4.7916 -2.3798 1.1233 H 1 noname 0.0394 41 H11 5.7362 -2.4872 -0.3815 H 1 noname 0.0394 42 H12 6.3455 -5.3930 -0.1511 H 1 noname 0.0394 43 H13 4.8965 -5.9519 -1.0208 H 1 noname 0.0394 44 H14 5.7963 -4.5335 -1.6098 H 1 noname 0.0394 45 H15 2.3921 -6.5426 -5.1806 H 1 noname 0.0651 46 H16 1.0062 -5.1761 -6.6260 H 1 noname 0.0651 47 H17 5.9584 -9.6985 -1.3316 H 1 noname 0.0622 48 H18 4.8785 -7.3592 2.0244 H 1 noname 0.0622 49 H19 6.1827 -9.1830 1.0642 H 1 noname 0.0622 50 H20 -3.5266 -3.0032 -3.7165 H 1 noname 0.0691 51 H21 -2.6155 -3.6323 -8.0873 H 1 noname 0.0629 52 H22 -3.7993 -1.0852 -4.8934 H 1 noname 0.0629 53 H23 -3.9559 -2.3038 -9.5885 H 1 noname 0.0622 54 H24 -5.1363 0.1776 -6.3867 H 1 noname 0.0622 55 H25 -5.2218 -0.3975 -8.7517 H 1 noname 0.0622 @BOND 1 5 1 1 2 1 9 1 3 2 16 1 4 2 23 1 5 3 21 2 6 4 7 1 7 4 14 1 8 4 15 1 9 5 6 1 10 5 8 1 11 5 31 1 12 6 7 1 13 6 32 1 14 6 33 1 15 7 34 1 16 7 35 1 17 8 10 2 18 8 11 1 19 9 13 2 20 9 17 1 21 10 19 1 22 10 36 1 23 11 20 2 24 11 37 1 25 12 13 1 26 12 16 2 27 12 21 1 28 13 38 1 29 14 39 1 30 14 40 1 31 14 41 1 32 15 42 1 33 15 43 1 34 15 44 1 35 16 18 1 36 17 18 2 37 17 45 1 38 18 46 1 39 19 22 2 40 19 47 1 41 20 22 1 42 20 48 1 43 21 24 1 44 22 49 1 45 23 24 2 46 23 25 1 47 24 50 1 48 25 26 2 49 25 27 1 50 26 28 1 51 26 51 1 52 27 29 2 53 27 52 1 54 28 30 2 55 28 53 1 56 29 30 1 57 29 54 1 58 30 55 1 @SUBSTRUCTURE 1 noname 1