@MOLECULE 2-[(9ar)-2,7-dimethyl-9a,10-dihydro-5h-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl]ethyl trihydrogen diphosphate 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.6492 -1.7028 -2.1376 S.3 1 UNL1111111111 -0.0079 2 C -3.1015 -1.8747 -0.9635 C.3 1 UNL1111111111 0.2086 3 N -2.5044 -1.7303 0.3730 N.pl3 1 UNL1111111111 -0.4493 4 C -1.2601 -1.0388 0.3426 C.2 1 UNL1111111111 0.2003 5 C -0.6423 -1.0069 -0.8624 C.2 1 UNL1111111111 -0.2463 6 C 0.7168 -0.5176 -1.1613 C.3 1 UNL1111111111 -0.2668 7 C 1.7838 -1.5065 -0.6445 C.3 1 UNL1111111111 0.0123 8 O 2.1762 -0.9429 0.6310 O.3 1 UNL1111111111 -0.2989 9 P 3.7028 -0.8371 1.0660 P.3 1 UNL1111111111 0.3672 10 P 4.4316 1.5008 -0.7584 P.3 1 UNL1111111111 0.3690 11 N -5.4251 1.8651 1.5089 N.ar 1 UNL1111111111 -0.5052 12 O 4.5539 -2.0056 1.1504 O.2 1 UNL1111111111 -0.1796 13 O 4.0513 1.4613 -2.1557 O.2 1 UNL1111111111 -0.2415 14 C -5.6360 2.0110 0.1724 C.ar 1 UNL1111111111 0.4328 15 O 3.5234 -0.0759 2.4469 O.3 1 UNL1111111111 -0.2976 16 O 3.6131 2.4741 0.2172 O.3 1 UNL1111111111 -0.4286 17 N -5.1905 1.1481 -0.7701 N.ar 1 UNL1111111111 -0.5514 18 O 4.4262 0.1325 0.0335 O.3 1 UNL1111111111 -0.2279 19 O 5.9479 1.9178 -0.5437 O.3 1 UNL1111111111 -0.2962 20 N -4.1284 -0.8667 -1.2920 N.pl3 1 UNL1111111111 -0.5545 21 C -4.5098 0.0482 -0.3387 C.ar 1 UNL1111111111 0.4314 22 C -4.2546 -0.1706 1.0428 C.ar 1 UNL1111111111 -0.3566 23 C -4.7392 0.7845 1.9305 C.ar 1 UNL1111111111 0.1502 24 C -3.4919 -1.3951 1.4179 C.3 1 UNL1111111111 -0.0502 25 C -6.4086 3.2011 -0.2873 C.3 1 UNL1111111111 -0.4353 26 C -0.6807 -0.5273 1.6083 C.3 1 UNL1111111111 -0.4533 27 H -3.5748 -2.8909 -1.0552 H 1 UNL1111111111 0.1807 28 H 0.8808 -0.3268 -2.2429 H 1 UNL1111111111 0.1649 29 H 0.8758 0.4860 -0.6949 H 1 UNL1111111111 0.1810 30 H 1.3470 -2.4948 -0.3891 H 1 UNL1111111111 0.1343 31 H 2.5827 -1.6522 -1.3962 H 1 UNL1111111111 0.1418 32 H 3.0018 0.7973 2.2779 H 1 UNL1111111111 0.3198 33 H 3.1418 3.1894 -0.3284 H 1 UNL1111111111 0.3209 34 H 6.2173 1.7201 0.4307 H 1 UNL1111111111 0.3187 35 H -4.2571 -0.6124 -2.2728 H 1 UNL1111111111 0.3411 36 H -4.5910 0.7053 3.0150 H 1 UNL1111111111 0.1752 37 H -4.1834 -2.2724 1.5135 H 1 UNL1111111111 0.1662 38 H -2.9838 -1.3002 2.4029 H 1 UNL1111111111 0.1611 39 H -6.1584 4.0947 0.3072 H 1 UNL1111111111 0.1799 40 H -6.2222 3.4236 -1.3506 H 1 UNL1111111111 0.1805 41 H -7.4912 3.0258 -0.1697 H 1 UNL1111111111 0.1785 42 H -0.3145 -1.3566 2.2390 H 1 UNL1111111111 0.1830 43 H 0.1969 0.1173 1.4176 H 1 UNL1111111111 0.1895 44 H -1.3886 0.0693 2.1977 H 1 UNL1111111111 0.1582 @BOND 1 2 1 1 2 2 27 1 3 3 2 1 4 4 3 1 5 4 5 2 6 5 1 1 7 5 6 1 8 6 7 1 9 6 28 1 10 6 29 1 11 7 8 1 12 7 30 1 13 7 31 1 14 8 9 1 15 9 18 1 16 10 16 1 17 10 19 1 18 11 23 ar 19 11 14 ar 20 12 9 2 21 13 10 2 22 14 17 ar 23 15 9 1 24 15 32 1 25 16 33 1 26 17 21 ar 27 18 10 1 28 19 34 1 29 20 2 1 30 20 35 1 31 21 20 1 32 22 21 ar 33 22 24 1 34 23 22 ar 35 23 36 1 36 24 3 1 37 24 37 1 38 24 38 1 39 25 14 1 40 25 39 1 41 25 40 1 42 25 41 1 43 26 4 1 44 26 42 1 45 26 43 1 46 26 44 1