@MOLECULE 5'-o-({[(2s)-2-ammonio-3-(4-hydroxyphenyl)propanoyl]amino}phosphinato)adenosine 59 62 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 N 2.6705 -1.2968 2.6096 N.3 1 UNL1 -0.6237 2 C 3.4039 -0.4750 1.6316 C.3 1 UNL1 -0.0099 3 C 3.5114 -1.2569 0.3038 C.3 1 UNL1 -0.3027 4 C 4.9069 -1.2311 -0.2303 C.ar 1 UNL1 -0.0733 5 C 5.8984 -1.9653 0.4279 C.ar 1 UNL1 -0.0888 6 C 7.2027 -1.9855 -0.0540 C.ar 1 UNL1 -0.3002 7 C 7.4925 -1.2500 -1.2075 C.ar 1 UNL1 0.2807 8 O 8.7346 -1.2137 -1.7536 O.3 1 UNL1 -0.4729 9 C 6.5206 -0.5037 -1.8792 C.ar 1 UNL1 -0.2383 10 C 5.2222 -0.5077 -1.3840 C.ar 1 UNL1 -0.1142 11 C 2.6606 0.8602 1.4326 C.2 1 UNL1 0.5547 12 O 1.8245 1.2033 2.2638 O.2 1 UNL1 -0.6012 13 N 2.9469 1.6742 0.3442 N.am 1 UNL1 -0.4763 14 P 1.7753 2.7545 -0.2922 P.3 1 UNL1 0.3468 15 O 2.2997 3.6867 -1.2672 O.2 1 UNL1 -0.1793 16 O 1.0058 3.3902 0.9316 O.3 1 UNL1 -0.3140 17 O 0.8113 1.6573 -0.9739 O.3 1 UNL1 -0.3310 18 C -0.5573 1.4623 -0.6346 C.3 1 UNL1 -0.0335 19 C -0.6909 0.3727 0.4421 C.3 1 UNL1 0.0196 20 O -1.9527 0.5868 1.0890 O.3 1 UNL1 -0.4128 21 C -2.8266 -0.4885 0.8602 C.3 1 UNL1 0.2466 22 C -2.1753 -1.4302 -0.1993 C.3 1 UNL1 0.0345 23 C -0.6744 -1.0626 -0.1233 C.3 1 UNL1 0.0965 24 O 0.0584 -1.8680 0.7680 O.3 1 UNL1 -0.5691 25 O -2.3510 -2.7628 0.1868 O.3 1 UNL1 -0.5572 26 N -4.0787 0.0794 0.3664 N.ar 1 UNL1 -0.3818 27 C -5.1662 -0.6640 -0.0629 C.ar 1 UNL1 0.2714 28 N -5.2957 -2.0122 -0.1955 N.ar 1 UNL1 -0.5543 29 C -6.1918 0.2918 -0.3658 C.ar 1 UNL1 -0.1942 30 N -5.7172 1.5781 -0.1160 N.ar 1 UNL1 -0.3446 31 C -4.4678 1.4422 0.3232 C.ar 1 UNL1 0.1578 32 C -7.4275 -0.2379 -0.8240 C.ar 1 UNL1 0.4687 33 N -8.4894 0.5401 -1.1486 N.pl3 1 UNL1 -0.5436 34 N -7.5579 -1.5953 -0.9467 N.ar 1 UNL1 -0.5685 35 C -6.5132 -2.3989 -0.6364 C.ar 1 UNL1 0.3090 36 H 2.5348 -0.8043 3.4836 H 1 UNL1 0.2650 37 H 1.7584 -1.5559 2.2470 H 1 UNL1 0.2714 38 H 4.4244 -0.2599 2.0508 H 1 UNL1 0.1725 39 H 3.2041 -2.3178 0.4809 H 1 UNL1 0.1877 40 H 2.7707 -0.9017 -0.4393 H 1 UNL1 0.1639 41 H 5.6428 -2.5314 1.3264 H 1 UNL1 0.1648 42 H 7.9704 -2.5618 0.4499 H 1 UNL1 0.1594 43 H 9.3760 -1.7848 -1.2660 H 1 UNL1 0.3285 44 H 6.7904 0.0538 -2.7728 H 1 UNL1 0.1755 45 H 4.4475 0.0467 -1.9153 H 1 UNL1 0.1570 46 H 3.7277 1.3915 -0.2901 H 1 UNL1 0.3236 47 H 1.0365 2.6984 1.7216 H 1 UNL1 0.3578 48 H -1.1184 2.3715 -0.3323 H 1 UNL1 0.1543 49 H -0.9566 1.1312 -1.6208 H 1 UNL1 0.1416 50 H 0.0346 0.4744 1.2840 H 1 UNL1 0.1935 51 H -2.9983 -0.9903 1.8454 H 1 UNL1 0.1724 52 H -2.5907 -1.2836 -1.2186 H 1 UNL1 0.1521 53 H -0.1460 -1.1493 -1.0952 H 1 UNL1 0.1577 54 H -0.4882 -2.6279 1.0772 H 1 UNL1 0.3549 55 H -3.3260 -2.9803 0.1390 H 1 UNL1 0.3734 56 H -3.7944 2.2355 0.6231 H 1 UNL1 0.2155 57 H -8.4265 1.5372 -1.0556 H 1 UNL1 0.3300 58 H -9.3514 0.1305 -1.4535 H 1 UNL1 0.3246 59 H -6.6813 -3.4843 -0.7576 H 1 UNL1 0.2020 @BOND 1 44 9 1 2 45 10 1 3 9 10 ar 4 9 7 ar 5 8 43 1 6 8 7 1 7 49 18 1 8 58 33 1 9 10 4 ar 10 15 14 2 11 52 22 1 12 7 6 ar 13 33 57 1 14 33 32 1 15 53 23 1 16 17 18 1 17 17 14 1 18 34 32 ar 19 34 35 ar 20 32 29 ar 21 59 35 1 22 35 28 ar 23 18 48 1 24 18 19 1 25 40 3 1 26 29 30 ar 27 29 27 ar 28 14 13 1 29 14 16 1 30 46 13 1 31 4 3 1 32 4 5 ar 33 22 23 1 34 22 25 1 35 22 21 1 36 28 27 ar 37 23 19 1 38 23 24 1 39 30 31 ar 40 27 26 ar 41 6 5 ar 42 6 42 1 43 55 25 1 44 3 39 1 45 3 2 1 46 31 26 ar 47 31 56 1 48 13 11 am 49 26 21 1 50 5 41 1 51 19 20 1 52 19 50 1 53 24 54 1 54 21 20 1 55 21 51 1 56 16 47 1 57 11 2 1 58 11 12 2 59 2 38 1 60 2 1 1 61 37 1 1 62 1 36 1