@MOLECULE 58185197 59 59 1 SMALL USER_CHARGES @ATOM 1 O1 3.5325 -4.1324 -3.4343 O.3 1 noname -0.3900 2 O2 4.3912 -1.3803 -3.1865 O.3 1 noname -0.3862 3 O3 -2.2443 -4.1927 2.5145 O.3 1 noname -0.3889 4 O4 5.8320 -3.2363 3.3594 O.3 1 noname -0.2189 5 O5 4.3333 -1.8003 2.4850 O.2 1 noname -0.2559 6 C1 3.0828 -3.2863 -2.3868 C.3 1 noname 0.0836 7 C2 3.9755 -3.6983 -1.1817 C.3 1 noname -0.0236 8 C3 -1.3535 -6.4249 0.5171 C.3 1 noname -0.0505 9 C4 -0.8308 -4.9846 0.6608 C.3 1 noname -0.0233 10 C5 3.0568 -1.7899 -2.9003 C.3 1 noname 0.0984 11 C6 4.0195 -2.9064 0.1310 C.3 1 noname -0.0414 12 C7 -0.2408 -7.3186 -0.0341 C.3 1 noname -0.0534 13 C8 -1.7836 -3.8668 1.2091 C.3 1 noname 0.0725 14 C9 -0.7604 -8.7505 -0.1770 C.3 1 noname -0.0561 15 C10 4.9933 -3.5796 1.1002 C.3 1 noname 0.0336 16 C11 2.4824 -0.7457 -2.0433 C.2 1 noname -0.0517 17 C12 -1.2660 -2.5027 1.3204 C.2 1 noname -0.0534 18 C13 1.4124 -0.2960 0.1547 C.2 1 noname -0.0362 19 C14 1.7515 -1.0579 -0.9600 C.2 1 noname -0.0446 20 C15 0.4894 -0.7880 1.1440 C.2 1 noname -0.0361 21 C16 0.3523 -9.6443 -0.7283 C.3 1 noname -0.0654 22 C17 0.0114 -2.1099 1.1425 C.2 1 noname -0.0453 23 C18 5.0352 -2.8258 2.3499 C.2 1 noname 0.1348 24 C19 2.0604 0.9435 0.3797 C.2 1 noname -0.0499 25 C20 0.0550 0.0915 2.1667 C.2 1 noname -0.0500 26 C21 1.5895 1.8097 1.3819 C.2 1 noname -0.0609 27 C22 0.5680 1.3922 2.2505 C.2 1 noname -0.0609 28 H1 2.0703 -3.6396 -2.1861 H 1 noname 0.0630 29 H2 3.8258 -4.7556 -0.9634 H 1 noname 0.0294 30 H3 5.0020 -3.6273 -1.5414 H 1 noname 0.0294 31 H4 -2.2018 -6.4369 -0.1672 H 1 noname 0.0267 32 H5 -1.6682 -6.7962 1.4924 H 1 noname 0.0267 33 H6 -0.3960 -4.6598 -0.2845 H 1 noname 0.0296 34 H7 0.0040 -5.0364 1.3597 H 1 noname 0.0296 35 H8 2.4970 -1.7557 -3.8372 H 1 noname 0.0673 36 H9 3.0241 -2.8823 0.5743 H 1 noname 0.0273 37 H10 4.3525 -1.8882 -0.0699 H 1 noname 0.0273 38 H11 0.0739 -6.9473 -1.0094 H 1 noname 0.0266 39 H12 0.6075 -7.3065 0.6502 H 1 noname 0.0266 40 H13 -2.6419 -3.7914 0.5385 H 1 noname 0.0645 41 H14 -1.6087 -8.7626 -0.8614 H 1 noname 0.0264 42 H15 -1.0751 -9.1219 0.7983 H 1 noname 0.0264 43 H16 4.6603 -4.5978 1.3011 H 1 noname 0.0372 44 H17 5.9888 -3.6037 0.6569 H 1 noname 0.0372 45 H18 2.6926 0.2009 -2.2741 H 1 noname 0.0604 46 H19 -1.9474 -1.8087 1.5421 H 1 noname 0.0603 47 H20 1.4589 -1.9923 -0.9094 H 1 noname 0.0626 48 H21 3.0210 -3.9441 -4.2488 H 1 noname 0.2105 49 H22 -0.0179 -10.6644 -0.8301 H 1 noname 0.0230 50 H23 0.6670 -9.2730 -1.7036 H 1 noname 0.0230 51 H24 1.2006 -9.6322 -0.0439 H 1 noname 0.0230 52 H25 0.6882 -2.8165 0.9846 H 1 noname 0.0626 53 H26 4.7704 -1.9624 -3.8778 H 1 noname 0.2110 54 H27 -2.7352 -5.0404 2.4855 H 1 noname 0.2108 55 H28 2.8470 1.2579 -0.2055 H 1 noname 0.0629 56 H29 -0.6347 -0.2113 2.8745 H 1 noname 0.0629 57 H30 2.0061 2.7456 1.4616 H 1 noname 0.0622 58 H31 0.2160 2.0275 2.9691 H 1 noname 0.0622 59 H32 5.5784 -3.0550 4.2885 H 1 noname 0.2213 @BOND 1 6 1 1 2 1 48 1 3 10 2 1 4 2 53 1 5 13 3 1 6 3 54 1 7 4 23 1 8 4 59 1 9 5 23 2 10 6 7 1 11 6 10 1 12 6 28 1 13 7 11 1 14 7 29 1 15 7 30 1 16 8 9 1 17 8 12 1 18 8 31 1 19 8 32 1 20 9 13 1 21 9 33 1 22 9 34 1 23 10 16 1 24 10 35 1 25 11 15 1 26 11 36 1 27 11 37 1 28 12 14 1 29 12 38 1 30 12 39 1 31 13 17 1 32 13 40 1 33 14 21 1 34 14 41 1 35 14 42 1 36 15 23 1 37 15 43 1 38 15 44 1 39 16 19 2 40 16 45 1 41 17 22 2 42 17 46 1 43 18 19 1 44 18 20 1 45 18 24 2 46 19 47 1 47 20 22 1 48 20 25 2 49 21 49 1 50 21 50 1 51 21 51 1 52 22 52 1 53 24 26 1 54 24 55 1 55 25 27 1 56 25 56 1 57 26 27 2 58 26 57 1 59 27 58 1 @SUBSTRUCTURE 1 noname 1