@MOLECULE (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-1-ium-4a-id-5-yl)ethyl]benzoyl]amino]-4-(BLAHcyclopenta-4,5-dien-5-yl)butanoic acid 54 57 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 N -6.2127 -2.2269 -0.8690 N.ar 1 UNL1 -0.6242 2 C -7.5568 -1.8965 -0.6987 C.ar 1 UNL1 0.5763 3 N -8.0021 -0.6912 -0.3273 N.ar 1 UNL1 -0.5697 4 C -7.0141 0.2302 -0.0659 C.ar 1 UNL1 0.3306 5 C -5.6157 0.0014 -0.1939 C.ar 1 UNL1 -0.3767 6 C -5.1465 -1.2789 -0.6049 C.ar 1 UNL1 0.6500 7 N -7.2185 1.5241 0.3467 N.ar 1 UNL1 -0.3165 8 C -5.9551 2.1377 0.4843 C.ar 1 UNL1 -0.1442 9 C -4.9626 1.2237 0.1585 C.ar 1 UNL1 0.0511 10 C -3.5031 1.4460 0.1608 C.3 1 UNL1 -0.2569 11 C -2.8463 0.6648 1.3165 C.3 1 UNL1 -0.2837 12 C -1.3618 0.8247 1.2316 C.ar 1 UNL1 0.0633 13 C -0.7388 1.9216 1.8329 C.ar 1 UNL1 -0.2016 14 C 0.6364 2.0930 1.7117 C.ar 1 UNL1 -0.0846 15 C 1.3871 1.1698 0.9829 C.ar 1 UNL1 -0.1601 16 C 0.7759 0.0562 0.4058 C.ar 1 UNL1 -0.1060 17 C -0.5995 -0.1117 0.5268 C.ar 1 UNL1 -0.1868 18 C 2.8460 1.4059 0.8685 C.2 1 UNL1 0.5969 19 O -4.0285 -1.7070 -0.7643 O.2 1 UNL1 -0.4926 20 N -8.4926 -2.9065 -0.8745 N.pl3 1 UNL1 -0.6063 21 CA 4.8009 1.4881 -0.6284 C.3 1 UNL1 0.0433 22 C 5.5745 0.1592 -0.7510 C.3 1 UNL1 -0.2932 23 C 4.9958 2.2658 -1.9263 C.2 1 UNL1 0.6035 24 OXT 5.7801 3.1473 -2.1404 O.2 1 UNL1 -0.4854 25 O 4.1601 1.8116 -2.8942 O.3 1 UNL1 -0.5673 26 N 3.3774 1.2708 -0.4047 N.am 1 UNL1 -0.6038 27 O 3.5589 1.7348 1.7957 O.2 1 UNL1 -0.5295 28 C 5.8027 -0.4485 0.6397 C.3 1 UNL1 -0.2481 29 C 6.2784 -1.8398 0.5190 C.ar 1 UNL1 0.1574 30 N 7.5035 -2.3205 0.8547 N.ar 1 UNL1 -0.2614 31 N 7.4447 -3.6402 0.5618 N.ar 1 UNL1 -0.1357 32 N 6.2318 -3.9799 0.0592 N.ar 1 UNL1 -0.0217 33 N 5.5055 -2.9145 0.0226 N.ar 1 UNL1 -0.2417 34 H -5.9358 -3.1711 -1.1234 H 1 UNL1 0.3307 35 H -8.1022 1.9507 0.5103 H 1 UNL1 0.3231 36 H -5.8726 3.1578 0.7963 H 1 UNL1 0.1729 37 H -3.0676 1.1035 -0.8071 H 1 UNL1 0.1713 38 H -3.2530 2.5229 0.2389 H 1 UNL1 0.1499 39 H -3.2413 1.0159 2.2893 H 1 UNL1 0.1524 40 H -3.1378 -0.4072 1.2491 H 1 UNL1 0.1728 41 H -1.3288 2.6420 2.3951 H 1 UNL1 0.1568 42 H 1.1326 2.9414 2.1866 H 1 UNL1 0.1644 43 H 1.3685 -0.6876 -0.1281 H 1 UNL1 0.1608 44 H -1.0905 -0.9720 0.0674 H 1 UNL1 0.1753 45 H -9.4644 -2.6413 -0.8063 H 1 UNL1 0.3243 46 H -8.2940 -3.6654 -1.4946 H 1 UNL1 0.3041 47 HA 5.2261 2.1090 0.2206 H 1 UNL1 0.2069 48 H 5.0117 -0.5505 -1.3948 H 1 UNL1 0.1751 49 H 6.5471 0.3205 -1.2570 H 1 UNL1 0.1598 50 H 4.2471 2.2889 -3.7558 H 1 UNL1 0.3604 51 H 2.8292 0.9563 -1.1927 H 1 UNL1 0.3319 52 H 6.5260 0.1677 1.2226 H 1 UNL1 0.1808 53 H 4.8556 -0.4205 1.2363 H 1 UNL1 0.1972 54 H 8.2195 -4.2636 0.7122 H 1 UNL1 0.3543 @BOND 1 50 25 1 2 25 23 1 3 24 23 2 4 23 21 1 5 46 20 1 6 48 22 1 7 49 22 1 8 51 26 1 9 34 1 1 10 20 45 1 11 20 2 1 12 1 2 ar 13 1 6 ar 14 37 10 1 15 19 6 2 16 22 21 1 17 22 28 1 18 2 3 ar 19 21 26 1 20 21 47 1 21 6 5 ar 22 26 18 am 23 3 4 ar 24 5 4 ar 25 5 9 ar 26 43 16 1 27 4 7 ar 28 33 32 ar 29 33 29 ar 30 32 31 ar 31 44 17 1 32 9 10 1 33 9 8 ar 34 10 38 1 35 10 11 1 36 7 8 ar 37 7 35 1 38 16 17 ar 39 16 15 ar 40 8 36 1 41 29 28 1 42 29 30 ar 43 17 12 ar 44 31 54 1 45 31 30 ar 46 28 52 1 47 28 53 1 48 18 15 1 49 18 27 2 50 15 14 ar 51 12 11 1 52 12 13 ar 53 40 11 1 54 11 39 1 55 14 13 ar 56 14 42 1 57 13 41 1