@MOLECULE 2-(ethylsulfanyl)adenosine 5'-(dihydrogen phosphate) 44 46 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.4946 -1.0096 -0.7857 C.3 1 UNL1 0.2480 2 C -0.1874 -2.0434 0.3432 C.3 1 UNL1 0.0349 3 C -1.5576 -2.7139 0.5994 C.3 1 UNL1 0.0875 4 C -2.5634 -1.6541 0.0853 C.3 1 UNL1 0.0253 5 C -0.5427 1.5623 -0.3588 C.ar 1 UNL1 0.1632 6 C -3.0405 -0.7305 1.2181 C.3 1 UNL1 -0.0259 7 C 6.4724 0.0875 0.2171 C.3 1 UNL1 -0.2918 8 C 7.6715 -0.7862 0.5323 C.3 1 UNL1 -0.4373 9 H 1.6030 -2.5387 -0.2735 H 1 UNL1 0.3734 10 H -0.9453 -4.1504 -0.6156 H 1 UNL1 0.3496 11 H 4.1989 3.9708 0.3657 H 1 UNL1 0.3231 12 H 2.5226 4.3771 0.2422 H 1 UNL1 0.3306 13 C 2.9314 2.3756 0.0737 C.ar 1 UNL1 0.4819 14 C 3.6684 0.1465 -0.1001 C.ar 1 UNL1 0.3301 15 O -6.1434 0.1086 0.6136 O.2 1 UNL1 -0.1989 16 O 0.7223 -2.9928 -0.1326 O.3 1 UNL1 -0.5520 17 O -1.7670 -3.8891 -0.1363 O.3 1 UNL1 -0.5382 18 O -4.7206 0.6569 -1.4515 O.3 1 UNL1 -0.3605 19 O -5.0144 2.3672 0.3834 O.3 1 UNL1 -0.2746 20 O -3.5020 0.5138 0.7128 O.3 1 UNL1 -0.3836 21 H -3.7432 0.3804 -1.6065 H 1 UNL1 0.3287 22 H -4.0840 2.7629 0.1902 H 1 UNL1 0.3056 23 O -1.8837 -0.8703 -0.9017 O.3 1 UNL1 -0.4021 24 N 3.2475 3.6834 0.2460 N.pl3 1 UNL1 -0.5465 25 N 0.3481 2.5296 -0.1517 N.ar 1 UNL1 -0.3480 26 N 2.4507 -0.4088 -0.2905 N.ar 1 UNL1 -0.5496 27 N 3.9506 1.4624 0.0751 N.ar 1 UNL1 -0.6051 28 P -4.9769 0.8020 0.1141 P.3 1 UNL1 0.3578 29 S 5.0185 -1.0006 -0.0795 S.3 1 UNL1 0.1361 30 C 1.4414 0.5028 -0.2954 C.ar 1 UNL1 0.2765 31 C 1.5991 1.9152 -0.1070 C.ar 1 UNL1 -0.2050 32 N 0.0799 0.2915 -0.4466 N.ar 1 UNL1 -0.3895 33 H -0.1270 -1.3337 -1.7947 H 1 UNL1 0.1742 34 H 0.2231 -1.5698 1.2604 H 1 UNL1 0.1517 35 H -1.7111 -3.0017 1.6584 H 1 UNL1 0.1489 36 H -3.3907 -2.1272 -0.4915 H 1 UNL1 0.1837 37 H -1.6147 1.6740 -0.4391 H 1 UNL1 0.2162 38 H -3.7582 -1.2562 1.8795 H 1 UNL1 0.1418 39 H -2.1863 -0.3691 1.8375 H 1 UNL1 0.1409 40 H 6.2564 0.7908 1.0450 H 1 UNL1 0.1736 41 H 6.6489 0.7182 -0.6744 H 1 UNL1 0.1655 42 H 7.5247 -1.3992 1.4322 H 1 UNL1 0.1549 43 H 7.9343 -1.4628 -0.2922 H 1 UNL1 0.1530 44 H 8.5593 -0.1638 0.7209 H 1 UNL1 0.1517 @BOND 1 33 1 1 2 21 18 1 3 18 28 1 4 23 1 1 5 23 4 1 6 1 32 1 7 1 2 1 8 41 7 1 9 10 17 1 10 36 4 1 11 32 5 ar 12 32 30 ar 13 37 5 1 14 5 25 ar 15 30 26 ar 16 30 31 ar 17 43 8 1 18 26 14 ar 19 9 16 1 20 25 31 ar 21 17 3 1 22 16 2 1 23 31 13 ar 24 14 29 1 25 14 27 ar 26 29 7 1 27 13 27 ar 28 13 24 1 29 4 3 1 30 4 6 1 31 28 19 1 32 28 15 2 33 28 20 1 34 22 19 1 35 7 8 1 36 7 40 1 37 12 24 1 38 24 11 1 39 2 3 1 40 2 34 1 41 8 44 1 42 8 42 1 43 3 35 1 44 20 6 1 45 6 39 1 46 6 38 1