@MOLECULE 2-{3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl hydrogen phosphate 39 40 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 1.1707 1.5061 1.8411 S.3 1 UNL1 0.5245 2 P 2.1312 -1.6556 -0.0524 P.3 1 UNL1 0.1026 3 O 3.2259 -0.5103 -0.5681 O.3 1 UNL1 -0.3654 4 O 2.8948 -2.9942 -0.5319 O.3 1 UNL1 -0.3186 5 O 1.0184 -1.4569 -1.0178 O.2 1 UNL1 -0.3880 6 O 1.9822 -1.5791 1.4212 O.3 1 UNL1 -0.4368 7 N -0.0565 1.1809 -0.3487 N.pl3 1 UNL1 -0.1239 8 N -4.5435 0.3803 0.0977 N.ar 1 UNL1 -0.5780 9 N -3.4464 -1.7495 0.1600 N.ar 1 UNL1 -0.5017 10 N -3.4803 2.2919 -0.6400 N.pl3 1 UNL1 -0.5978 11 C 1.2585 1.5046 -0.7216 C.2 1 UNL1 0.1772 12 C 2.0750 1.6927 0.3805 C.2 1 UNL1 -0.1749 13 C -1.0331 0.6863 -1.3422 C.3 1 UNL1 -0.0586 14 C 3.5429 1.7250 0.3423 C.3 1 UNL1 -0.3246 15 C -0.2570 1.1607 0.9835 C.3 1 UNL1 -0.1722 16 C -2.2622 0.1565 -0.7082 C.ar 1 UNL1 -0.4094 17 C 1.6345 1.5606 -2.1476 C.3 1 UNL1 -0.4473 18 C 4.0614 0.2296 0.2829 C.3 1 UNL1 0.0262 19 C -3.4120 0.9390 -0.4367 C.ar 1 UNL1 0.4510 20 C -2.3415 -1.2102 -0.3698 C.ar 1 UNL1 0.2143 21 C -4.5247 -0.9396 0.3748 C.ar 1 UNL1 0.4547 22 C -5.7522 -1.5535 0.9528 C.3 1 UNL1 -0.4466 23 H -0.5200 -0.1378 -1.9342 H 1 UNL1 0.2264 24 H -1.2435 1.5001 -2.0743 H 1 UNL1 0.1468 25 H 4.0062 2.2355 1.2044 H 1 UNL1 0.1467 26 H 3.9123 2.2592 -0.5556 H 1 UNL1 0.1554 27 H -1.2090 0.8923 1.4374 H 1 UNL1 0.2178 28 H 1.6528 0.5306 -2.5835 H 1 UNL1 0.2279 29 H 0.9713 2.1830 -2.7578 H 1 UNL1 0.1509 30 H 2.6667 1.9249 -2.2841 H 1 UNL1 0.1790 31 H 4.1857 -0.1512 1.3139 H 1 UNL1 0.1274 32 H 5.0443 0.2119 -0.2325 H 1 UNL1 0.1160 33 H -1.4787 -1.8959 -0.5236 H 1 UNL1 0.2318 34 H -4.3438 2.7763 -0.4757 H 1 UNL1 0.3255 35 H -2.7429 2.7852 -1.0878 H 1 UNL1 0.3067 36 H -6.5379 -0.8076 1.1498 H 1 UNL1 0.1773 37 H -6.1684 -2.3140 0.2695 H 1 UNL1 0.1852 38 H -5.5243 -2.0735 1.8995 H 1 UNL1 0.1863 39 H 3.5311 -3.2803 0.2112 H 1 UNL1 0.2863 @BOND 1 29 17 1 2 28 17 1 3 30 17 1 4 17 11 1 5 24 13 1 6 23 13 1 7 13 16 1 8 13 7 1 9 35 10 1 10 5 2 2 11 11 7 1 12 11 12 2 13 16 19 ar 14 16 20 ar 15 10 34 1 16 10 19 1 17 3 2 1 18 3 18 1 19 26 14 1 20 4 2 1 21 4 39 1 22 33 20 1 23 19 8 ar 24 20 9 ar 25 7 15 1 26 32 18 1 27 2 6 1 28 8 21 ar 29 9 21 ar 30 37 22 1 31 18 14 1 32 18 31 1 33 14 12 1 34 14 25 1 35 21 22 1 36 12 1 1 37 22 36 1 38 22 38 1 39 15 27 1 40 15 1 1