@MOLECULE 72941825 57 61 1 SMALL USER_CHARGES @ATOM 1 S1 0.1768 -1.4153 2.3580 S 1 noname -0.0914 2 S2 -0.2568 -1.6904 5.4496 S.3 1 noname -0.1535 3 O1 -0.4126 0.0819 2.3136 O.2 1 noname -0.1916 4 O2 1.7605 -1.2524 2.5957 O.2 1 noname -0.1916 5 N1 -0.2285 -2.1787 0.7804 N.3 1 noname 0.0187 6 N2 2.5740 -1.9469 -0.1682 N.3 1 noname -0.1265 7 N3 6.0229 -2.5919 -0.6116 N.3 1 noname -0.0452 8 N4 6.0763 -4.7803 -0.6993 N.2 1 noname -0.2407 9 N5 0.5762 4.3685 -1.3230 N.1 1 noname -0.1846 10 C1 0.4956 -3.3903 0.2243 C.3 1 noname 0.0453 11 C2 1.8472 -3.1496 -0.4875 C.3 1 noname 0.0209 12 C3 -0.4459 -1.1638 -0.2879 C.3 1 noname 0.0436 13 C4 0.5760 -4.6211 1.1697 C.3 1 noname -0.0095 14 C5 0.7103 -0.2706 -0.5095 C.2 1 noname -0.0399 15 C6 2.1176 -0.6260 -0.4028 C.2 1 noname -0.0114 16 C7 3.8126 -2.2355 0.5289 C.3 1 noname 0.0429 17 C8 -0.6952 -5.1995 1.6682 C.2 1 noname -0.0542 18 C9 0.2760 1.0617 -0.7639 C.2 1 noname -0.0098 19 C10 3.0759 0.4540 -0.4961 C.2 1 noname -0.0499 20 C11 -0.5908 -2.1200 3.7770 C.2 1 noname 0.0834 21 C12 4.8766 -3.0585 -0.0902 C.2 1 noname -0.0613 22 C13 1.2672 2.0724 -0.8717 C.2 1 noname -0.0356 23 C14 2.6480 1.7841 -0.7243 C.2 1 noname -0.0178 24 C15 -0.5645 -6.0699 2.7991 C.2 1 noname -0.0568 25 C16 -1.9918 -4.8720 1.1227 C.2 1 noname -0.0568 26 C17 -1.7602 -2.8798 3.8601 C.2 1 noname 0.0411 27 C18 4.9235 -4.4515 -0.0838 C.2 1 noname 0.0159 28 C19 -1.7396 -6.5822 3.4296 C.2 1 noname -0.0604 29 C20 -3.1703 -5.3729 1.7505 C.2 1 noname -0.0604 30 C21 -2.2887 -3.0911 5.1496 C.2 1 noname -0.0020 31 C22 -3.0199 -6.2138 2.9001 C.2 1 noname -0.0616 32 C23 -1.6205 -2.4997 6.2277 C.2 1 noname 0.0471 33 C24 6.7396 -3.6616 -1.0203 C.2 1 noname -0.0509 34 C25 0.9013 3.2882 -1.1106 C.1 1 noname 0.0535 35 H1 -0.0787 -3.7705 -0.6327 H 1 noname 0.0498 36 H2 1.7061 -3.2132 -1.5664 H 1 noname 0.0451 37 H3 2.4648 -3.9992 -0.1960 H 1 noname 0.0451 38 H4 -1.3257 -0.5667 -0.0481 H 1 noname 0.0496 39 H5 -0.5952 -1.7500 -1.1947 H 1 noname 0.0496 40 H6 1.1708 -5.4033 0.6980 H 1 noname 0.0333 41 H7 1.1526 -4.3584 2.0566 H 1 noname 0.0333 42 H8 3.5885 -2.6199 1.5239 H 1 noname 0.0499 43 H9 4.2514 -1.2418 0.6197 H 1 noname 0.0499 44 H10 -0.7147 1.2825 -0.8653 H 1 noname 0.0640 45 H11 4.0713 0.2547 -0.3963 H 1 noname 0.0639 46 H12 3.3342 2.5365 -0.7828 H 1 noname 0.0636 47 H13 0.3594 -6.3215 3.1507 H 1 noname 0.0625 48 H14 -2.0644 -4.2847 0.2919 H 1 noname 0.0625 49 H15 -2.2095 -3.2629 3.0284 H 1 noname 0.0648 50 H16 6.2868 -1.6611 -0.6816 H 1 noname 0.1534 51 H17 4.2295 -5.0894 0.3058 H 1 noname 0.0856 52 H18 -1.6692 -7.1976 4.2400 H 1 noname 0.0622 53 H19 -4.0955 -5.1387 1.3904 H 1 noname 0.0622 54 H20 -3.1272 -3.6542 5.2917 H 1 noname 0.0631 55 H21 -3.8589 -6.5652 3.3615 H 1 noname 0.0622 56 H22 -1.8615 -2.5289 7.2184 H 1 noname 0.0739 57 H23 7.6407 -3.6235 -1.4966 H 1 noname 0.1013 @BOND 1 1 3 2 2 1 4 2 3 1 5 1 4 1 20 1 5 2 20 1 6 2 32 1 7 5 10 1 8 5 12 1 9 6 11 1 10 6 15 1 11 6 16 1 12 7 21 1 13 7 33 1 14 7 50 1 15 8 27 1 16 8 33 2 17 9 34 3 18 10 11 1 19 10 13 1 20 10 35 1 21 11 36 1 22 11 37 1 23 12 14 1 24 12 38 1 25 12 39 1 26 13 17 1 27 13 40 1 28 13 41 1 29 14 15 2 30 14 18 1 31 15 19 1 32 16 21 1 33 16 42 1 34 16 43 1 35 17 24 2 36 17 25 1 37 18 22 2 38 18 44 1 39 19 23 2 40 19 45 1 41 20 26 2 42 21 27 2 43 22 23 1 44 22 34 1 45 23 46 1 46 24 28 1 47 24 47 1 48 25 29 2 49 25 48 1 50 26 30 1 51 26 49 1 52 27 51 1 53 28 31 2 54 28 52 1 55 29 31 1 56 29 53 1 57 30 32 2 58 30 54 1 59 31 55 1 60 32 56 1 61 33 57 1 @SUBSTRUCTURE 1 noname 1