@MOLECULE 71587675 49 52 1 SMALL USER_CHARGES @ATOM 1 S1 13.0107 0.7839 6.4296 S 1 noname -0.0292 2 S2 2.2256 3.7074 4.3507 S 1 noname -0.0446 3 O1 8.8780 3.3171 2.7614 O.2 1 noname -0.2514 4 O2 12.1264 1.9974 7.2054 O.3 1 noname -0.1466 5 O3 12.0867 -0.4928 6.2189 O.2 1 noname -0.1656 6 O4 14.2651 0.3887 7.3231 O.2 1 noname -0.1656 7 O5 2.3586 3.1843 5.9522 O.3 1 noname -0.1485 8 O6 1.0486 2.9169 3.6310 O.2 1 noname -0.1686 9 O7 1.9098 5.2655 4.3265 O.2 1 noname -0.1686 10 N1 7.1557 2.5278 4.2667 N.3 1 noname -0.0750 11 N2 7.1518 1.9150 5.3684 N.2 1 noname -0.1886 12 N3 10.5240 1.7773 4.8983 N.2 1 noname -0.1635 13 N4 11.4092 2.3357 4.2539 N.2 1 noname -0.1567 14 C1 9.3152 2.4590 5.0895 C.3 1 noname 0.1854 15 C2 8.3147 1.7959 5.8892 C.2 1 noname 0.0648 16 C3 8.4872 2.8458 3.8512 C.2 1 noname 0.1837 17 C4 6.0529 2.8414 3.5731 C.2 1 noname 0.0208 18 C5 14.9018 1.1720 4.4700 C.2 1 noname 0.0356 19 C6 13.5563 1.3610 4.8927 C.2 1 noname 0.0836 20 C7 15.3240 1.6663 3.1566 C.2 1 noname -0.0133 21 C8 12.6680 2.0474 3.9985 C.2 1 noname 0.0882 22 C9 8.5868 1.0962 7.1063 C.3 1 noname -0.0221 23 C10 4.8574 3.0823 4.2401 C.2 1 noname 0.0623 24 C11 14.4522 2.3991 2.3048 C.2 1 noname 0.0023 25 C12 13.1248 2.5740 2.7584 C.2 1 noname 0.0203 26 C13 6.1045 2.9258 2.1866 C.2 1 noname 0.0179 27 C14 3.7135 3.4076 3.5206 C.2 1 noname 0.0390 28 C15 15.8075 0.4639 5.3181 C.2 1 noname -0.0256 29 C16 16.6498 1.3911 2.6839 C.2 1 noname -0.0441 30 C17 4.9606 3.2511 1.4671 C.2 1 noname -0.0203 31 C18 3.7651 3.4920 2.1341 C.2 1 noname 0.0316 32 C19 17.1257 0.2166 4.8234 C.2 1 noname -0.0538 33 C20 17.5310 0.6604 3.5317 C.2 1 noname -0.0564 34 H1 9.5476 3.3979 5.5810 H 1 noname 0.0735 35 H2 9.2842 0.2820 6.9091 H 1 noname 0.0293 36 H3 7.6582 0.6901 7.5073 H 1 noname 0.0293 37 H4 9.0255 1.7831 7.8300 H 1 noname 0.0293 38 H5 4.8196 3.0203 5.2575 H 1 noname 0.0657 39 H6 14.7684 2.7789 1.4125 H 1 noname 0.0629 40 H7 12.4709 3.0967 2.1756 H 1 noname 0.0646 41 H8 6.9818 2.7491 1.6972 H 1 noname 0.0640 42 H9 15.5233 0.1458 6.2446 H 1 noname 0.0629 43 H10 16.9539 1.7105 1.7642 H 1 noname 0.0629 44 H11 4.9984 3.3131 0.4497 H 1 noname 0.0623 45 H12 2.9256 3.7307 1.6061 H 1 noname 0.0639 46 H13 17.7911 -0.2890 5.4083 H 1 noname 0.0622 47 H14 18.4745 0.4499 3.2062 H 1 noname 0.0622 48 H15 12.7294 2.7241 7.4676 H 1 noname 0.2388 49 H16 1.4653 3.1190 6.3498 H 1 noname 0.2388 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 19 1 5 2 7 1 6 2 8 2 7 2 9 2 8 2 27 1 9 3 16 2 10 4 48 1 11 7 49 1 12 10 11 1 13 10 16 1 14 10 17 1 15 11 15 2 16 12 13 2 17 12 14 1 18 13 21 1 19 14 15 1 20 14 16 1 21 14 34 1 22 15 22 1 23 17 23 2 24 17 26 1 25 18 19 1 26 18 20 1 27 18 28 2 28 19 21 2 29 20 24 1 30 20 29 2 31 21 25 1 32 22 35 1 33 22 36 1 34 22 37 1 35 23 27 1 36 23 38 1 37 24 25 2 38 24 39 1 39 25 40 1 40 26 30 2 41 26 41 1 42 27 31 2 43 28 32 1 44 28 42 1 45 29 33 1 46 29 43 1 47 30 31 1 48 30 44 1 49 31 45 1 50 32 33 2 51 32 46 1 52 33 47 1 @SUBSTRUCTURE 1 noname 1