@MOLECULE 57459823 62 65 1 SMALL USER_CHARGES @ATOM 1 O1 4.7714 8.3206 2.9279 O.3 1 noname -0.2748 2 O2 6.6638 4.4953 -0.9569 O.3 1 noname -0.3728 3 O3 -2.4953 8.7721 3.6082 O.3 1 noname -0.2138 4 O4 -0.8973 7.1853 3.6419 O.2 1 noname -0.2493 5 O5 -1.5506 10.6681 7.3578 O.2 1 noname -0.2980 6 O6 -4.8033 11.0157 10.9809 O.3 1 noname -0.3718 7 N1 -2.0852 8.5157 6.4197 N.3 1 noname -0.0711 8 N2 5.1488 6.0717 -0.7668 N.2 1 noname -0.1968 9 C1 0.2489 7.9106 6.2257 C.3 1 noname -0.0023 10 C2 -0.9249 8.6663 5.5468 C.3 1 noname 0.1042 11 C3 1.5077 8.0131 5.4924 C.2 1 noname -0.0649 12 C4 6.2606 7.4719 0.9924 C.3 1 noname 0.0662 13 C5 5.0511 7.3484 1.9150 C.3 1 noname 0.0590 14 C6 2.4137 9.1049 5.6272 C.2 1 noname -0.0469 15 C7 1.6460 6.9721 4.5390 C.2 1 noname -0.0469 16 C8 6.1506 6.3142 0.0941 C.2 1 noname 0.0488 17 C9 3.6431 8.1483 3.7131 C.2 1 noname 0.0000 18 C10 3.5013 9.1607 4.7114 C.2 1 noname -0.0292 19 C11 2.7038 7.0495 3.6194 C.2 1 noname -0.0292 20 C12 7.1022 5.3135 0.0190 C.2 1 noname 0.0468 21 C13 -1.4451 8.1619 4.1975 C.2 1 noname 0.1442 22 C14 5.4796 4.9558 -1.4421 C.2 1 noname 0.0939 23 C15 4.7401 4.3749 -2.4955 C.2 1 noname -0.0159 24 C16 -2.2360 9.6229 7.3383 C.2 1 noname 0.0198 25 C17 8.3145 5.1746 0.8206 C.3 1 noname 0.0506 26 C18 3.4868 4.9430 -2.9095 C.2 1 noname -0.0171 27 C19 5.2555 3.2119 -3.1582 C.2 1 noname -0.0171 28 C20 -3.2934 9.3062 8.2028 C.2 1 noname 0.0401 29 C21 2.7435 4.3540 -3.9756 C.2 1 noname -0.0477 30 C22 4.5275 2.6083 -4.2264 C.2 1 noname -0.0477 31 C23 3.2823 3.1942 -4.6127 C.2 1 noname -0.0410 32 C24 -3.6826 10.2635 9.0366 C.2 1 noname 0.0276 33 C25 -4.5320 10.0515 10.0809 C.2 1 noname 0.0483 34 C26 -5.0515 8.8356 10.5249 C.2 1 noname 0.0017 35 C27 -5.6929 9.0973 11.7289 C.2 1 noname -0.0020 36 C28 -5.5240 10.4560 11.9861 C.2 1 noname 0.0292 37 H1 -0.0166 6.8604 6.3467 H 1 noname 0.0337 38 H2 0.3975 8.4267 7.1742 H 1 noname 0.0337 39 H3 -0.6018 9.7010 5.3973 H 1 noname 0.0581 40 H4 6.1823 8.3911 0.4118 H 1 noname 0.0356 41 H5 7.1758 7.4660 1.5844 H 1 noname 0.0356 42 H6 4.1550 7.1771 1.3185 H 1 noname 0.0575 43 H7 5.1806 6.4135 2.4604 H 1 noname 0.0575 44 H8 2.2880 9.8151 6.3484 H 1 noname 0.0626 45 H9 0.9941 6.1878 4.5220 H 1 noname 0.0626 46 H10 -2.6886 7.7569 6.3873 H 1 noname 0.1322 47 H11 4.1782 9.9217 4.7674 H 1 noname 0.0650 48 H12 2.8098 6.3405 2.8938 H 1 noname 0.0650 49 H13 8.2816 4.2332 1.3690 H 1 noname 0.0301 50 H14 8.3811 6.0034 1.5254 H 1 noname 0.0301 51 H15 9.1860 5.1834 0.1660 H 1 noname 0.0301 52 H16 3.1262 5.7726 -2.4382 H 1 noname 0.0630 53 H17 6.1475 2.8141 -2.8641 H 1 noname 0.0630 54 H18 -3.7268 8.4162 8.1922 H 1 noname 0.0675 55 H19 -3.1002 8.2591 3.0326 H 1 noname 0.2213 56 H20 1.8523 4.7499 -4.2745 H 1 noname 0.0622 57 H21 4.8861 1.7803 -4.7020 H 1 noname 0.0622 58 H22 2.7566 2.7665 -5.3750 H 1 noname 0.0622 59 H23 -3.3374 11.1800 8.8919 H 1 noname 0.0652 60 H24 -4.9753 7.9321 10.0575 H 1 noname 0.0651 61 H25 -6.1912 8.4248 12.3119 H 1 noname 0.0644 62 H26 -5.8848 10.9521 12.8010 H 1 noname 0.0900 @BOND 1 1 13 1 2 1 17 1 3 2 20 1 4 2 22 1 5 3 21 1 6 3 55 1 7 4 21 2 8 5 24 2 9 6 33 1 10 6 36 1 11 10 7 1 12 7 24 1 13 7 46 1 14 8 16 1 15 8 22 2 16 9 10 1 17 9 11 1 18 9 37 1 19 9 38 1 20 10 21 1 21 10 39 1 22 11 14 2 23 11 15 1 24 12 13 1 25 12 16 1 26 12 40 1 27 12 41 1 28 13 42 1 29 13 43 1 30 14 18 1 31 14 44 1 32 15 19 2 33 15 45 1 34 16 20 2 35 17 18 2 36 17 19 1 37 18 47 1 38 19 48 1 39 20 25 1 40 22 23 1 41 23 26 2 42 23 27 1 43 24 28 1 44 25 49 1 45 25 50 1 46 25 51 1 47 26 29 1 48 26 52 1 49 27 30 2 50 27 53 1 51 28 32 2 52 28 54 1 53 29 31 2 54 29 56 1 55 30 31 1 56 30 57 1 57 31 58 1 58 32 33 1 59 32 59 1 60 33 34 2 61 34 35 1 62 34 60 1 63 35 36 2 64 35 61 1 65 36 62 1 @SUBSTRUCTURE 1 noname 1