@MOLECULE 5'-s-[(3r)-3,4-dihydroxybutyl]-5'-thioadenosine 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 N -6.1627 0.7597 -0.3556 N.ar 1 UNL1111 -0.5698 2 C -5.6957 -0.5067 -0.2482 C.ar 1 UNL1111 0.3074 3 N -4.4331 -0.8828 0.0521 N.ar 1 UNL1111 -0.5527 4 C -3.5858 0.1618 0.2606 C.ar 1 UNL1111 0.2710 5 C -3.9558 1.5448 0.1733 C.ar 1 UNL1111 -0.1929 6 C -5.3129 1.8133 -0.1491 C.ar 1 UNL1111 0.4690 7 N -5.8105 3.0701 -0.2633 N.pl3 1 UNL1111 -0.5466 8 N -2.8445 2.3410 0.4455 N.ar 1 UNL1111 -0.3468 9 C -1.8343 1.5098 0.6930 C.ar 1 UNL1111 0.1624 10 N -2.2372 0.1544 0.5824 N.ar 1 UNL1111 -0.3865 11 O 8.4186 0.5048 0.8951 O.3 1 UNL1111 -0.5329 12 O 6.6047 0.4867 -1.2634 O.3 1 UNL1111 -0.5608 13 O 0.2238 -3.6648 0.2476 O.3 1 UNL1111 -0.5382 14 O -2.3892 -3.1538 0.1100 O.3 1 UNL1111 -0.5482 15 C 7.1596 1.1359 0.9730 C.3 1 UNL1111 -0.0623 16 C 3.7838 0.1951 -0.6813 C.3 1 UNL1111 -0.3171 17 C 4.7381 0.9765 0.2140 C.3 1 UNL1111 -0.3276 18 C 1.0324 -0.3924 -1.1625 C.3 1 UNL1111 -0.3841 19 O -0.1052 -0.6680 0.9444 O.3 1 UNL1111 -0.3909 20 S 2.1216 0.9794 -0.6289 S.3 1 UNL1111 -0.0079 21 C 6.1528 0.4009 0.0716 C.3 1 UNL1111 0.1017 22 C -0.1432 -2.5588 -0.5326 C.3 1 UNL1111 0.0840 23 C -1.5954 -2.0818 -0.3094 C.3 1 UNL1111 0.0375 24 C 0.6939 -1.3497 -0.0303 C.3 1 UNL1111 0.0782 25 C -1.4532 -1.0501 0.8523 C.3 1 UNL1111 0.2385 26 H -6.4299 -1.3128 -0.4260 H 1 UNL1111 0.2007 27 H -6.7759 3.2210 -0.4850 H 1 UNL1111 0.3243 28 H -5.2129 3.8607 -0.1072 H 1 UNL1111 0.3299 29 H -0.8171 1.7819 0.9477 H 1 UNL1111 0.2174 30 H 8.6225 0.2870 -0.0433 H 1 UNL1111 0.3269 31 H 6.5224 1.3947 -1.6148 H 1 UNL1111 0.3171 32 H -0.5708 -4.0652 0.6743 H 1 UNL1111 0.3499 33 H -3.3330 -2.8291 0.1776 H 1 UNL1111 0.3702 34 H 6.8970 1.0674 2.0445 H 1 UNL1111 0.1491 35 H 7.2809 2.1958 0.6886 H 1 UNL1111 0.1220 36 H 4.1541 0.1799 -1.7254 H 1 UNL1111 0.1678 37 H 3.7205 -0.8602 -0.3590 H 1 UNL1111 0.1576 38 H 4.7424 2.0548 -0.0446 H 1 UNL1111 0.1534 39 H 4.4183 0.9260 1.2759 H 1 UNL1111 0.1651 40 H 0.1117 0.0889 -1.5546 H 1 UNL1111 0.1811 41 H 1.4897 -0.9309 -2.0129 H 1 UNL1111 0.1689 42 H 6.1839 -0.6996 0.2541 H 1 UNL1111 0.1608 43 H 0.0666 -2.8488 -1.5811 H 1 UNL1111 0.1505 44 H -2.0307 -1.6363 -1.2300 H 1 UNL1111 0.1528 45 H 1.5759 -1.6899 0.5599 H 1 UNL1111 0.1749 46 H -1.7342 -1.4691 1.8535 H 1 UNL1111 0.1752 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 26 1 5 3 4 ar 6 4 5 ar 7 4 10 ar 8 5 6 ar 9 5 8 ar 10 6 7 1 11 7 27 1 12 7 28 1 13 8 9 ar 14 9 10 ar 15 9 29 1 16 10 25 1 17 11 15 1 18 11 30 1 19 12 21 1 20 12 31 1 21 13 22 1 22 13 32 1 23 14 23 1 24 14 33 1 25 15 21 1 26 15 34 1 27 15 35 1 28 16 17 1 29 16 20 1 30 16 36 1 31 16 37 1 32 17 21 1 33 17 38 1 34 17 39 1 35 18 20 1 36 18 24 1 37 18 40 1 38 18 41 1 39 19 24 1 40 19 25 1 41 21 42 1 42 22 23 1 43 22 24 1 44 22 43 1 45 23 25 1 46 23 44 1 47 24 45 1 48 25 46 1