@MOLECULE 5'-o-[{[(2s)-2-amino-3-carboxypropanoyl]oxy}(hydroxy)phosphoryl]adenosine 50 52 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P 2.5556 1.7426 1.0693 P.3 1 UNL1 0.3789 2 O 2.2706 1.4635 2.4570 O.2 1 UNL1 -0.2079 3 O 3.2132 3.1520 0.7682 O.3 1 UNL1 -0.2476 4 O 3.4522 0.6636 0.2714 O.3 1 UNL1 -0.3944 5 O 1.3727 1.8013 -0.0099 O.3 1 UNL1 -0.2534 6 C 0.2731 0.8662 0.0230 C.3 1 UNL1 -0.0579 7 C -0.6921 1.5743 -0.9508 C.3 1 UNL1 0.0389 8 O -1.6046 0.5698 -1.4006 O.3 1 UNL1 -0.4067 9 C -2.9151 0.8449 -0.9743 C.3 1 UNL1 0.2394 10 N -3.3929 -0.3256 -0.2493 N.ar 1 UNL1 -0.3867 11 C -4.7223 -0.7217 -0.2254 C.ar 1 UNL1 0.2777 12 N -5.8108 -0.0935 -0.7382 N.ar 1 UNL1 -0.5346 13 C -6.9641 -0.7765 -0.5576 C.ar 1 UNL1 0.3087 14 N -7.1148 -1.9587 0.0860 N.ar 1 UNL1 -0.5677 15 C -6.0228 -2.5745 0.6345 C.ar 1 UNL1 0.4689 16 N -6.2160 -3.7433 1.2938 N.pl3 1 UNL1 -0.5449 17 C -4.7479 -1.9614 0.4944 C.ar 1 UNL1 -0.1977 18 N -3.4517 -2.2971 0.8836 N.ar 1 UNL1 -0.3377 19 C -2.6566 -1.3310 0.4295 C.ar 1 UNL1 0.1482 20 C -2.8930 2.1044 -0.0578 C.3 1 UNL1 0.0218 21 C -1.4974 2.7277 -0.3133 C.3 1 UNL1 0.0995 22 O -1.5077 3.7918 -1.2275 O.3 1 UNL1 -0.5362 23 N 6.1114 -0.1336 -1.4044 N.3 1 UNL1 -0.6263 24 C 5.0925 -0.7485 -0.5499 C.3 1 UNL1 0.0042 25 C 5.5417 -2.0042 0.2256 C.3 1 UNL1 -0.4175 26 C 5.9394 -3.0917 -0.7135 C.2 1 UNL1 0.6516 27 O 6.1162 -3.0341 -1.9040 O.2 1 UNL1 -0.5207 28 O 6.1160 -4.2535 -0.0372 O.3 1 UNL1 -0.5542 29 C 4.7222 0.3017 0.5158 C.2 1 UNL1 0.6220 30 O 5.4458 0.6954 1.3859 O.2 1 UNL1 -0.4712 31 O -3.8754 3.0154 -0.4754 O.3 1 UNL1 -0.5447 32 H 3.4670 3.1917 -0.2343 H 1 UNL1 0.3167 33 H 0.5751 -0.1224 -0.3854 H 1 UNL1 0.1481 34 H -0.1783 0.7276 1.0234 H 1 UNL1 0.1369 35 H -0.1658 1.9150 -1.8747 H 1 UNL1 0.1837 36 H -3.5328 0.9903 -1.9031 H 1 UNL1 0.1836 37 H -7.8813 -0.3305 -0.9829 H 1 UNL1 0.2037 38 H -7.1315 -4.1457 1.3645 H 1 UNL1 0.3254 39 H -5.4377 -4.2248 1.7031 H 1 UNL1 0.3288 40 H -1.5828 -1.2786 0.5326 H 1 UNL1 0.2042 41 H -3.0632 1.8673 1.0129 H 1 UNL1 0.1541 42 H -1.0229 3.1404 0.6035 H 1 UNL1 0.1689 43 H -2.4279 4.0026 -1.5100 H 1 UNL1 0.3453 44 H 6.9579 0.0906 -0.9027 H 1 UNL1 0.2611 45 H 6.3337 -0.7304 -2.1925 H 1 UNL1 0.2795 46 H 4.2012 -0.9901 -1.1940 H 1 UNL1 0.1850 47 H 6.3894 -1.7625 0.9114 H 1 UNL1 0.2064 48 H 4.7343 -2.3556 0.9107 H 1 UNL1 0.2017 49 H 6.3893 -5.0119 -0.6106 H 1 UNL1 0.3610 50 H -4.7499 2.5533 -0.5438 H 1 UNL1 0.3540 @BOND 1 45 23 1 2 27 26 2 3 36 9 1 4 35 7 1 5 43 22 1 6 23 44 1 7 23 24 1 8 8 9 1 9 8 7 1 10 22 21 1 11 46 24 1 12 37 13 1 13 9 10 1 14 9 20 1 15 7 21 1 16 7 6 1 17 12 13 ar 18 12 11 ar 19 26 28 1 20 26 25 1 21 49 28 1 22 13 14 ar 23 24 25 1 24 24 29 1 25 50 31 1 26 31 20 1 27 33 6 1 28 21 20 1 29 21 42 1 30 10 11 ar 31 10 19 ar 32 32 3 1 33 11 17 ar 34 20 41 1 35 5 6 1 36 5 1 1 37 6 34 1 38 14 15 ar 39 25 48 1 40 25 47 1 41 4 29 1 42 4 1 1 43 19 40 1 44 19 18 ar 45 17 15 ar 46 17 18 ar 47 29 30 2 48 15 16 1 49 3 1 1 50 1 2 2 51 16 38 1 52 16 39 1