@MOLECULE 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[1,2,3,4-tetrahydroxy-1-(hydroxymethyl)-5-phosphonooxy-pentyl]thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate 42 36 0 0 0 SMALL GASTEIGER @ATOM 1 O 16.9520 -16.9400 0.0000 O.2 1 UNL1 -0.2955 2 P 15.8500 -17.6750 0.0000 P.3 1 UNL1 0.2955 3 O 15.9150 -17.9760 0.0000 O.2 2 UNL2 0.0000 4 O 15.4310 -18.9520 0.0000 O.2 2 UNL2 0.0000 5 P 15.7160 -20.5310 0.0000 P.3 1 UNL1 0.3332 6 O 16.9950 -20.6820 0.0000 O.3 1 UNL1 -0.0289 7 O 15.8300 -20.9170 0.0000 O.3 1 UNL1 -0.1392 8 O 14.5870 -21.2290 0.0000 O.3 1 UNL1 -0.1650 9 O 14.4830 -16.8340 0.0000 O.3 2 UNL2 0.0000 10 C 13.5620 -16.8490 0.0000 C.3 3 UNL3 0.0157 11 C 13.3140 -15.3920 0.0000 C.2 3 UNL3 0.0642 12 C 12.8820 -15.2290 0.0000 C.2 3 UNL3 0.0098 13 S 13.5030 -16.0800 0.0000 S.O 3 UNL3 0.0654 14 C 12.5700 -15.0490 0.0000 C.3 4 UNL4 0.0355 15 C 12.0390 -15.4770 0.0000 C.3 4 UNL4 0.0028 16 O 11.8120 -14.3270 0.0000 O.3 4 UNL4 -0.2204 17 C 13.1270 -16.2930 0.0000 C.3 3 UNL3 0.0964 18 O 14.2270 -15.4830 0.0000 O.2 3 UNL3 -0.2514 19 C 10.6970 -16.2300 0.0000 C.3 5 UNL5 0.1880 20 O 10.8990 -17.5690 0.0000 O.3 5 UNL5 -0.0346 21 C 9.7650 -16.3110 0.0000 C.3 5 UNL5 0.0705 22 O 10.3250 -17.1750 0.0000 O.3 5 UNL5 -0.1890 23 C 8.3760 -16.8610 0.0000 C.3 5 UNL5 0.1770 24 O 7.7560 -16.1190 0.0000 O.3 5 UNL5 -0.3256 25 C 7.4130 -16.8800 0.0000 C.3 5 UNL5 0.2723 26 O 6.1590 -17.4050 0.0000 O.3 5 UNL5 -0.2418 27 P 4.8090 -17.2640 0.0000 P.3 5 UNL5 0.5345 28 O 3.7480 -16.8320 0.0000 O.2 5 UNL5 -0.2223 29 O 5.1650 -16.2470 0.0000 O.3 5 UNL5 -0.1145 30 O 4.5740 -18.6650 0.0000 O.3 5 UNL5 -0.1145 31 N 12.2510 -14.0340 0.0000 N.3 6 UNL6 -0.1310 32 C 12.2400 -14.0950 0.0000 C.3 4 UNL4 0.1821 33 C 11.4730 -13.2470 0.0000 C.3 6 UNL6 0.1141 34 C 11.8080 -12.7730 0.0000 C.3 6 UNL6 0.0516 35 C 12.8750 -11.6870 0.0000 C.ar 6 UNL6 0.0360 36 C 14.0860 -11.7370 0.0000 C.ar 6 UNL6 0.1823 37 N 14.4460 -12.7820 0.0000 N.2 6 UNL6 -0.1273 38 N 14.9590 -10.7000 0.0000 N.ar 6 UNL6 -0.2105 39 C 14.6570 -9.6250 0.0000 C.ar 6 UNL6 0.1413 40 C 15.6130 -8.4710 0.0000 C.3 6 UNL6 0.0737 41 N 13.4860 -9.5610 0.0000 N.ar 6 UNL6 -0.2294 42 C 12.6020 -10.5690 0.0000 C.ar 6 UNL6 0.0991 @BOND 1 1 2 2 2 3 4 2 3 5 7 1 4 5 8 1 5 6 7 1 6 10 17 1 7 11 12 2 8 11 13 1 9 13 17 1 10 13 18 2 11 14 15 1 12 14 32 1 13 16 32 1 14 19 21 1 15 19 22 1 16 20 22 1 17 21 23 1 18 23 24 1 19 23 25 1 20 24 25 1 21 25 26 1 22 26 27 1 23 27 28 2 24 27 29 1 25 27 30 1 26 31 33 1 27 33 34 1 28 34 35 1 29 35 36 ar 30 35 42 ar 31 36 37 2 32 36 38 ar 33 38 39 ar 34 39 40 1 35 39 41 ar 36 41 42 ar