@MOLECULE 5'-thioadenosine 32 34 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.0239 -1.0562 -0.5338 C.3 1 UNL1 0.2394 2 C -2.1919 -1.6081 0.3295 C.3 1 UNL1 0.0341 3 C -3.0270 -0.3431 0.6820 C.3 1 UNL1 0.0344 4 C -2.4338 0.7917 -0.1886 C.3 1 UNL1 0.0844 5 C 0.3632 -0.5926 1.6178 C.ar 1 UNL1 0.1114 6 C 3.1377 -0.5455 -1.8619 C.ar 1 UNL1 0.3038 7 C -1.8070 1.9052 0.6333 C.3 1 UNL1 -0.3765 8 H -3.3732 -2.0680 -1.1898 H 1 UNL1 0.3369 9 H -4.7503 -1.3162 0.6004 H 1 UNL1 0.3323 10 H 5.5708 0.4850 0.9858 H 1 UNL1 0.3243 11 H 4.3832 0.4185 2.2409 H 1 UNL1 0.3275 12 C 3.6818 -0.0489 0.3711 C.ar 1 UNL1 0.4680 13 O -2.9414 -2.5164 -0.4179 O.3 1 UNL1 -0.5076 14 O -4.3564 -0.4853 0.2467 O.3 1 UNL1 -0.5313 15 O -1.4373 0.1968 -1.0188 O.3 1 UNL1 -0.4066 16 N 4.6256 0.3190 1.2740 N.pl3 1 UNL1 -0.5478 17 N 1.6148 -0.2665 1.9175 N.ar 1 UNL1 -0.3180 18 N 1.8306 -0.8086 -1.6439 N.ar 1 UNL1 -0.5034 19 N 4.0581 -0.1779 -0.9381 N.ar 1 UNL1 -0.5676 20 C 1.4501 -0.6762 -0.3505 C.ar 1 UNL1 0.3086 21 C 2.3291 -0.3009 0.7218 C.ar 1 UNL1 -0.2130 22 S -0.9586 3.1323 -0.4328 S.3 1 UNL1 -0.1559 23 N 0.2029 -0.8858 0.2326 N.ar 1 UNL1 -0.3871 24 H -0.2359 2.3005 -1.2003 H 1 UNL1 0.1786 25 H -0.8056 -1.6578 -1.4595 H 1 UNL1 0.2023 26 H -1.8670 -2.2061 1.2044 H 1 UNL1 0.1683 27 H -3.0324 -0.1182 1.7652 H 1 UNL1 0.1370 28 H -3.1918 1.1701 -0.9204 H 1 UNL1 0.1839 29 H -0.4492 -0.6751 2.3208 H 1 UNL1 0.1905 30 H -2.5843 2.4559 1.2004 H 1 UNL1 0.1786 31 H -1.0879 1.5170 1.3770 H 1 UNL1 0.1657 32 H 3.4986 -0.6364 -2.9026 H 1 UNL1 0.2046 @BOND 1 32 6 1 2 6 18 ar 3 6 19 ar 4 18 20 ar 5 25 1 1 6 24 22 1 7 8 13 1 8 15 1 1 9 15 4 1 10 19 12 ar 11 28 4 1 12 1 23 1 13 1 2 1 14 22 7 1 15 13 2 1 16 20 23 ar 17 20 21 ar 18 4 7 1 19 4 3 1 20 23 5 ar 21 14 9 1 22 14 3 1 23 2 3 1 24 2 26 1 25 12 21 ar 26 12 16 1 27 7 30 1 28 7 31 1 29 3 27 1 30 21 17 ar 31 10 16 1 32 16 11 1 33 5 17 ar 34 5 29 1