@MOLECULE DB07275 50 53 1 SMALL USER_CHARGES @ATOM 1 S1 5.4089 -0.2369 0.4966 S 1 noname -0.0242 2 O1 5.7676 0.3054 1.9623 O.2 1 noname -0.1686 3 O2 6.6752 -0.0714 -0.4847 O.2 1 noname -0.1686 4 N1 4.0803 0.6065 -0.1078 N.2 1 noname -0.0873 5 C1 4.9545 -1.9394 0.5419 C.2 1 noname 0.0195 6 C2 3.0018 0.0545 -0.5578 C.2 1 noname 0.0530 7 C3 3.7347 -2.2640 -0.1132 C.2 1 noname 0.0471 8 C4 5.8769 -2.9440 0.9826 C.2 1 noname 0.0195 9 N2 2.9185 -1.2973 -0.6418 N.3 1 noname 0.0198 10 C5 1.8340 0.8307 -0.7864 C.2 1 noname 0.0989 11 C6 3.3813 -3.6248 -0.3541 C.2 1 noname -0.0323 12 C7 5.5345 -4.2915 0.6925 C.2 1 noname -0.0568 13 C8 0.6795 0.2385 -1.3777 C.2 1 noname 0.1268 14 C9 1.6708 2.1667 -0.2807 C.2 1 noname 0.0205 15 C10 4.3105 -4.6303 0.0377 C.2 1 noname -0.0231 16 O3 0.7738 -0.9014 -1.8818 O.2 1 noname -0.2680 17 N3 -0.5221 0.8772 -1.4095 N.3 1 noname -0.1221 18 O4 2.7427 2.8025 0.2382 O.3 1 noname -0.2796 19 C11 0.4226 2.8398 -0.3081 C.2 1 noname -0.0023 20 C12 -0.6971 2.1317 -0.8936 C.2 1 noname 0.0055 21 C13 -1.6252 0.2225 -1.9950 C.3 1 noname 0.0114 22 C14 0.2448 4.1604 0.2127 C.2 1 noname -0.0267 23 C15 -1.9864 2.7300 -0.9772 C.2 1 noname -0.0266 24 C16 -2.3629 -0.5878 -0.9273 C.3 1 noname -0.0372 25 C17 -1.0498 4.7543 0.1127 C.2 1 noname -0.0532 26 C18 -2.1450 4.0557 -0.4728 C.2 1 noname -0.0458 27 C19 -3.5598 -1.2982 -1.5626 C.3 1 noname -0.0458 28 C20 -4.2975 -2.1084 -0.4948 C.3 1 noname -0.0627 29 C21 -4.5101 -0.2595 -2.1618 C.3 1 noname -0.0627 30 H1 6.7958 -2.6950 1.5135 H 1 noname 0.0640 31 H2 2.1315 -1.6343 -1.1778 H 1 noname 0.1358 32 H3 2.4327 -3.8877 -0.8221 H 1 noname 0.0639 33 H4 6.2265 -5.0835 0.9788 H 1 noname 0.0623 34 H5 4.0812 -5.6761 -0.1668 H 1 noname 0.0623 35 H6 2.6976 2.7757 1.1967 H 1 noname 0.2182 36 H7 -2.2869 1.0195 -2.3343 H 1 noname 0.0440 37 H8 -1.1976 -0.4747 -2.7156 H 1 noname 0.0440 38 H9 1.0730 4.6993 0.6729 H 1 noname 0.0630 39 H10 -2.8263 2.1896 -1.4139 H 1 noname 0.0639 40 H11 -1.6766 -1.3656 -0.5925 H 1 noname 0.0282 41 H12 -2.7658 0.1285 -0.2112 H 1 noname 0.0282 42 H13 -1.2056 5.7642 0.4921 H 1 noname 0.0622 43 H14 -3.1182 4.5425 -0.5358 H 1 noname 0.0623 44 H15 -3.2099 -1.9669 -2.3490 H 1 noname 0.0297 45 H16 -3.9899 -1.7706 0.4948 H 1 noname 0.0233 46 H17 -5.3722 -1.9669 -0.6093 H 1 noname 0.0233 47 H18 -4.0561 -3.1652 -0.6093 H 1 noname 0.0233 48 H19 -5.0075 0.2840 -1.3585 H 1 noname 0.0233 49 H20 -3.9434 0.4394 -2.7769 H 1 noname 0.0233 50 H21 -5.2566 -0.7622 -2.7769 H 1 noname 0.0233 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 7 9 1 12 8 12 2 13 10 13 1 14 10 14 2 15 11 15 2 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 1 20 14 19 1 21 17 20 1 22 17 21 1 23 19 22 1 24 19 20 2 25 20 23 1 26 21 24 1 27 22 25 2 28 23 26 2 29 24 27 1 30 25 26 1 31 27 28 1 32 27 29 1 33 8 30 1 34 9 31 1 35 11 32 1 36 12 33 1 37 15 34 1 38 18 35 1 39 21 36 1 40 21 37 1 41 22 38 1 42 23 39 1 43 24 40 1 44 24 41 1 45 25 42 1 46 26 43 1 47 27 44 1 48 28 45 1 49 28 46 1 50 28 47 1 51 29 48 1 52 29 49 1 53 29 50 1 @SUBSTRUCTURE 1 noname 1