@MOLECULE (2as,3r,4s,5as,7r)-7-[(r)-(2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)(hydroxy)methyl]-3-methyl-2,2a,3,4,5,5a,6,7-octahydro-1h-1,8,8b-triazaacenaphthylen-4-yl hydrogen sulfate 49 52 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.8872 1.3910 0.2261 S.O2 1 UNL111111111 2.5426 2 O -3.9189 0.0732 0.3891 O.3 1 UNL111111111 -0.6903 3 O 2.4440 2.2427 -1.3970 O.3 1 UNL111111111 -0.5382 4 O -5.3506 1.5766 1.7897 O.3 1 UNL111111111 -0.7963 5 O -4.0894 2.5212 -0.1452 O.2 1 UNL111111111 -0.8855 6 O -6.0405 1.0352 -0.5467 O.2 1 UNL111111111 -0.8932 7 O 5.3454 1.7576 2.4273 O.2 1 UNL111111111 -0.4847 8 O 7.0360 -1.2072 -0.5708 O.2 1 UNL111111111 -0.4637 9 N -0.8402 -0.9530 0.3093 N.pl3 1 UNL111111111 -0.5317 10 N 1.4733 -1.1413 -0.4801 N.pl3 1 UNL111111111 -0.5381 11 N 0.2440 -2.9978 0.3977 N.2 1 UNL111111111 -0.5231 12 N 4.0999 1.2934 0.5791 N.ar 1 UNL111111111 -0.5235 13 N 6.1975 0.2180 0.9510 N.ar 1 UNL111111111 -0.6251 14 C -1.1417 0.2500 -0.4716 C.3 1 UNL111111111 0.1218 15 C -1.9168 -1.9022 0.7059 C.3 1 UNL111111111 0.0464 16 C -3.0793 -2.0187 -0.2917 C.3 1 UNL111111111 -0.1654 17 C -2.3342 0.0936 -1.4423 C.3 1 UNL111111111 -0.3965 18 C -3.5130 -0.6256 -0.7831 C.3 1 UNL111111111 0.1912 19 C 0.0981 0.6860 -1.2957 C.3 1 UNL111111111 -0.3398 20 C 1.3937 0.3343 -0.5472 C.3 1 UNL111111111 0.0555 21 C 0.3247 -1.7365 0.0546 C.cat 1 UNL111111111 0.4777 22 C -1.1388 -3.2676 0.8303 C.3 1 UNL111111111 -0.1370 23 C -4.2527 -2.7410 0.3671 C.3 1 UNL111111111 -0.4432 24 C 2.6298 0.8443 -1.3394 C.3 1 UNL111111111 0.0940 25 C 3.9261 0.5749 -0.5877 C.ar 1 UNL111111111 0.2218 26 C 4.8638 -0.3054 -1.0166 C.ar 1 UNL111111111 -0.4369 27 C 5.2418 1.1252 1.4012 C.ar 1 UNL111111111 0.6977 28 C 6.0984 -0.5081 -0.2738 C.ar 1 UNL111111111 0.6213 29 H -1.3966 1.0431 0.2918 H 1 UNL111111111 0.1693 30 H -2.2952 -1.5463 1.6968 H 1 UNL111111111 0.1693 31 H -2.7428 -2.5986 -1.1886 H 1 UNL111111111 0.1513 32 H -2.6253 1.1005 -1.8100 H 1 UNL111111111 0.1780 33 H -2.0306 -0.4798 -2.3402 H 1 UNL111111111 0.1587 34 H -4.3810 -0.7215 -1.4815 H 1 UNL111111111 0.1390 35 H 0.0926 0.1771 -2.2814 H 1 UNL111111111 0.1613 36 H 0.0583 1.7696 -1.5103 H 1 UNL111111111 0.1781 37 H 1.3771 0.8015 0.4739 H 1 UNL111111111 0.1535 38 H -1.1259 -3.6296 1.8753 H 1 UNL111111111 0.1584 39 H -1.5725 -4.0655 0.1965 H 1 UNL111111111 0.1512 40 H 2.3545 -1.5252 -0.1327 H 1 UNL111111111 0.3193 41 H -4.6193 -2.1922 1.2479 H 1 UNL111111111 0.1678 42 H -3.9725 -3.7468 0.6984 H 1 UNL111111111 0.1467 43 H -5.1014 -2.8443 -0.3206 H 1 UNL111111111 0.1515 44 H 2.6548 0.4121 -2.3660 H 1 UNL111111111 0.1607 45 H 3.0194 2.6390 -2.0862 H 1 UNL111111111 0.3327 46 H 3.4203 2.0045 0.8507 H 1 UNL111111111 0.3510 47 H 4.7527 -0.8928 -1.9264 H 1 UNL111111111 0.2072 48 H -5.9324 2.3301 1.9771 H 1 UNL111111111 0.3895 49 H 7.0372 0.0961 1.5232 H 1 UNL111111111 0.3475 @BOND 1 1 2 1 2 1 4 1 3 1 5 2 4 1 6 2 5 2 18 1 6 3 24 1 7 3 45 1 8 4 48 1 9 7 27 2 10 8 28 2 11 9 14 1 12 9 15 1 13 9 21 1 14 10 20 1 15 10 21 1 16 10 40 1 17 11 21 2 18 11 22 1 19 12 25 ar 20 12 27 ar 21 12 46 1 22 13 27 ar 23 13 28 ar 24 13 49 1 25 14 17 1 26 14 19 1 27 14 29 1 28 15 16 1 29 15 22 1 30 15 30 1 31 16 18 1 32 16 23 1 33 16 31 1 34 17 18 1 35 17 32 1 36 17 33 1 37 18 34 1 38 19 20 1 39 19 35 1 40 19 36 1 41 20 24 1 42 20 37 1 43 22 38 1 44 22 39 1 45 23 41 1 46 23 42 1 47 23 43 1 48 24 25 1 49 24 44 1 50 25 26 ar 51 26 28 ar 52 26 47 1