@MOLECULE 4-(2-amino-2-carboxylatoethyl)-2-[4-amino-4-oxo-3-(trimethylammonio)butyl]-1-(beta-d-arabinofuranosyl)-1h-imidazole 61 62 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O4* 2.8374 -0.0630 0.9507 O.3 1 UNL1 -0.4246 2 O2* 3.6416 -1.5100 -2.1750 O.3 1 UNL1 -0.5446 3 O3* 5.1839 -1.9002 -0.0836 O.3 1 UNL1 -0.5371 4 O5* 4.1127 1.8090 2.5476 O.3 1 UNL1 -0.5197 5 O -3.6915 -3.1238 -0.5530 O.2 1 UNL1 -0.6026 6 OXT -2.1090 2.1345 1.3876 O.co2 1 UNL1 -0.7453 7 O -3.3420 1.0630 -0.0870 O.co2 1 UNL1 -0.8541 8 N -2.3679 -1.5502 1.6318 N.4 1 UNL1 0.0864 9 N 1.2560 0.1884 -0.6929 N.ar 1 UNL1 -0.3351 10 N -0.6662 0.7791 -1.6846 N.ar 1 UNL1 -0.4001 11 N -3.7892 -1.0973 -1.5761 N.am 1 UNL1 -0.6134 12 N -2.7971 4.4069 -0.3482 N.3 1 UNL1 -0.6384 13 C1* 2.4038 -0.5902 -0.2893 C.3 1 UNL1 0.2377 14 C2* 3.6054 -0.4376 -1.2732 C.3 1 UNL1 0.0152 15 C3* 4.8222 -0.5633 -0.3244 C.3 1 UNL1 0.0854 16 C4* 4.2721 -0.0351 1.0166 C.3 1 UNL1 0.0282 17 C -2.0776 -1.4737 0.1419 C.3 1 UNL1 -0.1308 18 C -0.8342 -2.2618 -0.2906 C.3 1 UNL1 -0.2857 19 C -0.2464 -1.6844 -1.5958 C.3 1 UNL1 -0.2646 20 C 0.1280 -0.2638 -1.3937 C.ar 1 UNL1 0.1777 21 C5* 4.6569 1.4191 1.3082 C.3 1 UNL1 -0.0361 22 C 1.1111 1.5662 -0.5077 C.ar 1 UNL1 -0.1492 23 C -1.3760 -0.6921 2.3666 C.3 1 UNL1 -0.3814 24 C -2.2968 -2.9623 2.1335 C.3 1 UNL1 -0.3592 25 C -3.7413 -1.0013 1.9023 C.3 1 UNL1 -0.3802 26 C -0.1014 1.9138 -1.1084 C.ar 1 UNL1 0.1047 27 C -3.2829 -1.9793 -0.6786 C.2 1 UNL1 0.5693 28 C -0.7882 3.2220 -1.0914 C.3 1 UNL1 -0.2616 29 CA -2.3044 3.0915 -0.8146 C.3 1 UNL1 -0.0397 30 C -2.5930 2.0088 0.2570 C.2 1 UNL1 0.7022 31 H1* 2.1304 -1.6619 -0.1239 H 1 UNL1 0.1603 32 H2* 3.5894 0.5254 -1.8223 H 1 UNL1 0.1517 33 H3* 5.7237 -0.0367 -0.6937 H 1 UNL1 0.1474 34 H4* 4.5260 -0.7125 1.8653 H 1 UNL1 0.1816 35 H -1.9351 -0.3557 -0.0781 H 1 UNL1 0.2656 36 H -0.0585 -2.2450 0.4980 H 1 UNL1 0.1462 37 H -1.0915 -3.3324 -0.4513 H 1 UNL1 0.1744 38 H -1.0075 -1.7503 -2.4135 H 1 UNL1 0.1974 39 H 0.6065 -2.3023 -1.9364 H 1 UNL1 0.1535 40 H5*1 4.3032 2.1113 0.5223 H 1 UNL1 0.1267 41 H5*2 5.7482 1.5373 1.4518 H 1 UNL1 0.1516 42 H 1.8131 2.1502 0.0451 H 1 UNL1 0.1832 43 H -1.5025 -0.7704 3.4548 H 1 UNL1 0.1702 44 H -1.5381 0.4000 2.1010 H 1 UNL1 0.2661 45 H -0.3384 -0.9315 2.1018 H 1 UNL1 0.1664 46 H -2.9137 -3.6304 1.4915 H 1 UNL1 0.2098 47 H -2.6806 -3.0356 3.1635 H 1 UNL1 0.1678 48 H -1.2653 -3.3457 2.1231 H 1 UNL1 0.1668 49 H -3.9202 -0.8723 2.9774 H 1 UNL1 0.1652 50 H -4.5279 -1.6403 1.4742 H 1 UNL1 0.1779 51 H -3.8431 0.0253 1.4221 H 1 UNL1 0.2734 52 H2* 2.9485 -1.3983 -2.8635 H 1 UNL1 0.3381 53 H3* 5.0539 -2.4467 -0.8940 H 1 UNL1 0.3441 54 H -0.6478 3.7545 -2.0564 H 1 UNL1 0.1646 55 H -0.3322 3.8783 -0.3160 H 1 UNL1 0.1687 56 HA -2.8335 2.8135 -1.7586 H 1 UNL1 0.1600 57 H5* 3.1375 1.6679 2.5371 H 1 UNL1 0.3278 58 H -4.5836 -1.3367 -2.1347 H 1 UNL1 0.3091 59 H -3.5243 -0.0986 -1.5172 H 1 UNL1 0.3786 60 H1 -3.8052 4.4228 -0.3217 H 1 UNL1 0.2447 61 H2 -2.4593 4.5919 0.5893 H 1 UNL1 0.2574 @BOND 1 52 2 1 2 38 19 1 3 2 14 1 4 58 11 1 5 54 28 1 6 39 19 1 7 32 14 1 8 56 29 1 9 10 20 ar 10 10 26 ar 11 19 20 1 12 19 18 1 13 11 59 1 14 11 27 am 15 20 9 ar 16 14 15 1 17 14 13 1 18 26 28 1 19 26 22 ar 20 28 29 1 21 28 55 1 22 53 3 1 23 29 12 1 24 29 30 1 25 33 15 1 26 9 22 ar 27 9 13 1 28 27 5 2 29 27 17 1 30 22 42 1 31 37 18 1 32 12 60 1 33 12 61 1 34 15 3 1 35 15 16 1 36 18 17 1 37 18 36 1 38 13 31 1 39 13 1 1 40 7 30 ar 41 35 17 1 42 17 8 1 43 30 6 ar 44 40 21 1 45 1 16 1 46 16 21 1 47 16 34 1 48 21 41 1 49 21 4 1 50 51 25 1 51 50 25 1 52 46 24 1 53 8 25 1 54 8 24 1 55 8 23 1 56 25 49 1 57 44 23 1 58 45 23 1 59 48 24 1 60 24 47 1 61 23 43 1 62 57 4 1