@MOLECULE (2r,3r,4r,5r)-2-(3-carbamoyl-1-pyridiniumyl)-5-({[(2r,3s,4r)-3,4-dihydroxy-1-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-oxo-2-pentanyl]oxy}methyl)-4-hydroxytetrahydro-3-furanolate 59 59 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P 4.7629 0.6669 0.3934 P.3 1 UNL1 0.3810 2 P 5.3088 -1.8447 -1.3049 P.3 1 UNL1 0.3926 3 O -2.1027 1.0362 -0.5739 O.3 1 UNL1 -0.3570 4 O 0.4402 1.9325 -1.2218 O.3 1 UNL1 -0.3971 5 O -4.0672 2.3371 -2.4953 O.3 1 UNL1 -0.5065 6 O -4.7512 2.7566 0.0566 O.2 1 UNL1 -0.4035 7 O 0.1349 -0.3887 0.5934 O.3 1 UNL1 -0.5793 8 O 3.5735 1.4008 -0.3480 O.3 1 UNL1 -0.1913 9 O 0.4136 1.3509 3.3427 O.3 1 UNL1 -0.5614 10 O 5.3289 -0.4723 -0.5229 O.3 1 UNL1 -0.2922 11 O 1.3392 -1.1274 3.7001 O.2 1 UNL1 -0.4760 12 O 4.0262 -0.0651 1.6092 O.3 1 UNL1 -0.4250 13 O -6.1027 -4.0148 -0.8525 O.2 1 UNL1 -0.4986 14 O 5.8373 1.5907 0.6929 O.2 1 UNL1 -0.1901 15 O 6.8424 -1.8785 -1.7018 O.3 1 UNL1 -0.2436 16 O 5.2468 -2.9115 -0.1146 O.3 1 UNL1 -0.3974 17 O 4.3963 -1.9952 -2.4161 O.2 1 UNL1 -0.2423 18 N -3.8548 -0.4076 -0.2526 N.pl3 1 UNL1 0.1342 19 N -7.9178 -2.8264 -0.2482 N.am 1 UNL1 -0.6810 20 C -1.8813 2.0594 -1.5497 C.3 1 UNL1 0.0337 21 C -3.1254 2.9616 -1.6647 C.3 1 UNL1 -0.0232 22 C -3.7126 3.2562 -0.2906 C.2 1 UNL1 0.2954 23 C -2.8641 -0.0020 -1.0503 C.3 1 UNL1 -0.1966 24 C -0.6477 2.8116 -1.0229 C.3 1 UNL1 -0.0787 25 C 1.2422 1.6440 -0.0829 C.3 1 UNL1 0.0278 26 C 0.4303 0.9271 1.0144 C.3 1 UNL1 0.0767 27 C -4.6811 -1.4483 -0.6538 C.2 1 UNL1 -0.2145 28 C -4.0499 0.1426 1.0095 C.2 1 UNL1 -0.1958 29 C 2.3362 0.7414 -0.6980 C.3 1 UNL1 -0.0439 30 C 1.2243 0.7942 2.3300 C.3 1 UNL1 0.0018 31 C -5.7008 -1.8966 0.1718 C.2 1 UNL1 -0.0100 32 C -5.0592 -0.3124 1.8378 C.2 1 UNL1 -0.0351 33 C -5.9098 -1.3438 1.4304 C.3 1 UNL1 -0.2669 34 C 1.5822 -0.6585 2.6142 C.2 1 UNL1 0.3636 35 C -6.5530 -3.0082 -0.3480 C.2 1 UNL1 0.5817 36 H -1.6590 1.5910 -2.5387 H 1 UNL1 0.1680 37 H -2.8954 3.9042 -2.2170 H 1 UNL1 0.1685 38 H -3.1522 3.9342 0.3620 H 1 UNL1 0.1181 39 H -2.6229 -0.4292 -2.0029 H 1 UNL1 0.1881 40 H -0.7667 3.1305 0.0243 H 1 UNL1 0.1359 41 H -0.4223 3.6962 -1.6500 H 1 UNL1 0.1415 42 H 1.6698 2.5995 0.3006 H 1 UNL1 0.1439 43 H -4.5287 1.6198 -1.9966 H 1 UNL1 0.3331 44 H -0.5279 1.4623 1.2225 H 1 UNL1 0.1483 45 H -4.4923 -1.9066 -1.6264 H 1 UNL1 0.1981 46 H -3.3764 0.9435 1.3161 H 1 UNL1 0.1883 47 H 2.3148 0.7950 -1.8123 H 1 UNL1 0.1606 48 H 2.1997 -0.3181 -0.4089 H 1 UNL1 0.1682 49 H 2.1444 1.4303 2.3427 H 1 UNL1 0.1811 50 H -5.1846 0.1445 2.8224 H 1 UNL1 0.1662 51 H -6.6903 -1.7085 2.0888 H 1 UNL1 0.1689 52 H -0.6483 -0.3700 -0.0034 H 1 UNL1 0.3521 53 H 2.0575 -1.2426 1.8171 H 1 UNL1 0.1501 54 H 0.1788 0.6641 4.0130 H 1 UNL1 0.3448 55 H -8.5419 -3.5252 -0.5992 H 1 UNL1 0.3133 56 H -8.3242 -2.0009 0.1343 H 1 UNL1 0.3086 57 H 4.6719 -0.7223 2.0507 H 1 UNL1 0.3336 58 H 7.4017 -1.5693 -0.8859 H 1 UNL1 0.3170 59 H 4.3163 -3.3303 -0.0956 H 1 UNL1 0.3222 @BOND 1 36 20 1 2 5 43 1 3 5 21 1 4 17 2 2 5 37 21 1 6 39 23 1 7 47 29 1 8 15 2 1 9 15 58 1 10 21 20 1 11 21 22 1 12 41 24 1 13 45 27 1 14 20 24 1 15 20 3 1 16 2 10 1 17 2 16 1 18 4 24 1 19 4 25 1 20 23 3 1 21 23 18 1 22 24 40 1 23 13 35 2 24 29 48 1 25 29 8 1 26 29 25 1 27 27 18 1 28 27 31 2 29 55 19 1 30 10 1 1 31 8 1 1 32 35 19 am 33 35 31 1 34 22 6 2 35 22 38 1 36 18 28 1 37 19 56 1 38 16 59 1 39 25 42 1 40 25 26 1 41 52 7 1 42 31 33 1 43 1 14 2 44 1 12 1 45 7 26 1 46 28 46 1 47 28 32 2 48 26 44 1 49 26 30 1 50 33 32 1 51 33 51 1 52 12 57 1 53 53 34 1 54 32 50 1 55 30 49 1 56 30 34 1 57 30 9 1 58 34 11 2 59 9 54 1