@MOLECULE n-[2-(methylsulfanyl)ethyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adenosine 5'-(dihydrogen phosphate) 57 59 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -2.7474 -1.4352 -0.3451 C.3 1 UNL1 0.2479 2 C -2.7046 -2.1074 1.0636 C.3 1 UNL1 0.0321 3 C -4.1975 -2.3033 1.4174 C.3 1 UNL1 0.0890 4 C -4.9098 -1.2602 0.5206 C.3 1 UNL1 0.0252 5 C -2.1328 1.0907 -0.6265 C.ar 1 UNL1 0.1667 6 C -5.1574 0.0622 1.2638 C.3 1 UNL1 -0.0268 7 C 3.5022 2.4597 -0.3195 C.3 1 UNL1 -0.0473 8 C 4.3113 -1.9585 0.4447 C.3 1 UNL1 -0.3076 9 C 4.7908 -1.6831 -0.9734 C.3 1 UNL1 -0.3329 10 C 3.8164 2.5801 1.1764 C.3 1 UNL1 -0.3663 11 C 5.6650 4.7423 1.2841 C.3 1 UNL1 -0.5074 12 H -1.1164 -3.2015 0.7238 H 1 UNL1 0.3706 13 H -3.9883 -4.1535 0.7465 H 1 UNL1 0.3493 14 H 1.4754 3.1006 -0.6335 H 1 UNL1 0.3358 15 C 1.4514 1.0819 -0.3249 C.ar 1 UNL1 0.4676 16 C 1.5862 -1.2295 0.1067 C.ar 1 UNL1 0.3173 17 O -7.8991 1.0093 -0.1084 O.2 1 UNL1 -0.2132 18 O -2.0755 -3.3528 0.9615 O.3 1 UNL1 -0.5508 19 O -4.7061 -3.5660 1.0831 O.3 1 UNL1 -0.5365 20 O -6.0792 1.1145 -1.9629 O.3 1 UNL1 -0.3678 21 O -6.5055 3.0884 -0.4996 O.3 1 UNL1 -0.2643 22 O -5.2825 1.1582 0.3689 O.3 1 UNL1 -0.3771 23 H -5.3171 0.4310 -1.8647 H 1 UNL1 0.3333 24 H -5.5514 3.3651 -0.7764 H 1 UNL1 0.3076 25 O -4.0555 -1.0085 -0.6014 O.3 1 UNL1 -0.4012 26 F 7.0905 -2.2655 -0.5629 F 1 UNL1 -0.2191 27 F 6.7290 -1.0074 -2.2096 F 1 UNL1 -0.2154 28 F 6.5891 -0.2446 -0.2532 F 1 UNL1 -0.1990 29 N -1.0168 1.8176 -0.6507 N.ar 1 UNL1 -0.3502 30 N 0.2651 -1.4916 0.0360 N.ar 1 UNL1 -0.5468 31 N 2.2012 -0.0318 -0.0549 N.ar 1 UNL1 -0.6055 32 C 6.2699 -1.3050 -0.9921 C.3 1 UNL1 0.5485 33 N 2.0592 2.2763 -0.5285 N.pl3 1 UNL1 -0.4654 34 P -6.5999 1.5054 -0.5052 P.3 1 UNL1 0.3580 35 S 2.6087 -2.6376 0.4660 S.3 1 UNL1 0.1597 36 S 5.5861 2.9336 1.4653 S.3 1 UNL1 0.0309 37 C -0.4811 -0.3865 -0.2417 C.ar 1 UNL1 0.2661 38 C 0.0376 0.9362 -0.4187 C.ar 1 UNL1 -0.2030 39 N -1.8561 -0.2759 -0.3732 N.ar 1 UNL1 -0.3843 40 H -2.4780 -2.1370 -1.1781 H 1 UNL1 0.1754 41 H -2.1742 -1.4907 1.8199 H 1 UNL1 0.1502 42 H -4.4084 -2.1826 2.4993 H 1 UNL1 0.1497 43 H -5.8252 -1.6918 0.0517 H 1 UNL1 0.1856 44 H -3.1442 1.4519 -0.7614 H 1 UNL1 0.2233 45 H -5.9985 -0.0394 1.9797 H 1 UNL1 0.1424 46 H -4.2518 0.3933 1.8245 H 1 UNL1 0.1398 47 H 3.8125 3.3674 -0.8866 H 1 UNL1 0.1497 48 H 4.0517 1.5930 -0.7675 H 1 UNL1 0.1749 49 H 4.9387 -2.7143 0.9593 H 1 UNL1 0.1737 50 H 4.3562 -1.0357 1.0636 H 1 UNL1 0.1898 51 H 4.6241 -2.5604 -1.6404 H 1 UNL1 0.1864 52 H 4.1900 -0.8532 -1.4273 H 1 UNL1 0.2039 53 H 3.1768 3.3363 1.6625 H 1 UNL1 0.1610 54 H 3.5971 1.6178 1.6874 H 1 UNL1 0.1831 55 H 5.3118 5.0798 0.3060 H 1 UNL1 0.1589 56 H 5.0934 5.2597 2.0603 H 1 UNL1 0.1610 57 H 6.7157 5.0460 1.3833 H 1 UNL1 0.1736 @BOND 1 27 32 1 2 20 23 1 3 20 34 1 4 51 9 1 5 52 9 1 6 40 1 1 7 32 9 1 8 32 26 1 9 32 28 1 10 9 8 1 11 47 7 1 12 24 21 1 13 48 7 1 14 44 5 1 15 29 5 ar 16 29 38 ar 17 14 33 1 18 5 39 ar 19 25 1 1 20 25 4 1 21 33 15 1 22 33 7 1 23 34 21 1 24 34 17 2 25 34 22 1 26 38 15 ar 27 38 37 ar 28 39 1 1 29 39 37 ar 30 1 2 1 31 15 31 ar 32 7 10 1 33 37 30 ar 34 31 16 ar 35 30 16 ar 36 43 4 1 37 16 35 1 38 55 11 1 39 22 6 1 40 8 35 1 41 8 49 1 42 8 50 1 43 4 6 1 44 4 3 1 45 12 18 1 46 13 19 1 47 18 2 1 48 2 3 1 49 2 41 1 50 19 3 1 51 10 36 1 52 10 53 1 53 10 54 1 54 6 46 1 55 6 45 1 56 11 57 1 57 11 36 1 58 11 56 1 59 3 42 1