@MOLECULE (5s)-5-(2-amino-2-oxoethyl)-4-oxo-n-[(3-oxo-3,4-dihydro-2h-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide 54 58 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -4.9147 0.8362 0.6937 C.ar 1 UNL1 -0.1943 2 C -6.0216 0.0395 0.3980 C.ar 1 UNL1 0.1016 3 N -6.7076 -0.6800 1.3896 N.am 1 UNL1 -0.5440 4 C -7.7092 -1.5822 1.0450 C.2 1 UNL1 0.5434 5 O -8.3079 -2.1715 1.9147 O.2 1 UNL1 -0.4719 6 C -7.9483 -1.8115 -0.4318 C.3 1 UNL1 -0.1370 7 O -7.6058 -0.7238 -1.2775 O.3 1 UNL1 -0.2896 8 C -6.4757 -0.0405 -0.9351 C.ar 1 UNL1 0.1439 9 C -5.8436 0.6569 -1.9584 C.ar 1 UNL1 -0.1844 10 C -4.7442 1.4551 -1.6475 C.ar 1 UNL1 -0.1389 11 C -4.2878 1.5462 -0.3328 C.ar 1 UNL1 -0.0464 12 C -3.1112 2.4238 -0.0118 C.3 1 UNL1 -0.0647 13 N -1.8761 1.6230 -0.0478 N.am 1 UNL1 -0.5206 14 C -0.6937 2.2402 0.2040 C.2 1 UNL1 0.5463 15 O -0.5938 3.4243 0.4690 O.2 1 UNL1 -0.5202 16 C 0.5584 1.3771 0.1578 C.ar 1 UNL1 0.2775 17 N 0.4820 0.1063 -0.1919 N.ar 1 UNL1 -0.4386 18 N 1.7286 2.0146 0.5112 N.ar 1 UNL1 -0.5117 19 C 2.9884 1.3355 0.4974 C.ar 1 UNL1 0.6211 20 O 3.9530 1.9939 0.8180 O.2 1 UNL1 -0.5206 21 C 2.9080 -0.0487 0.0997 C.ar 1 UNL1 -0.2849 22 C 3.9672 -1.0131 0.0098 C.ar 1 UNL1 0.0200 23 C 1.6574 -0.5952 -0.2036 C.ar 1 UNL1 0.0786 24 S 1.7759 -2.2918 -0.5697 S.2 1 UNL1 0.2831 25 C 3.5080 -2.2650 -0.2981 C.ar 1 UNL1 -0.1661 26 C 4.3646 -3.4679 -0.3309 C.3 1 UNL1 -0.2525 27 C 5.5393 -3.2381 0.6424 C.3 1 UNL1 -0.2543 28 C 6.2967 -1.9650 0.2579 C.3 1 UNL1 -0.2744 29 C 5.4034 -0.7024 0.2732 C.3 1 UNL1 -0.0793 30 C 5.9275 0.2968 -0.7789 C.3 1 UNL1 -0.3696 31 C 7.1767 0.9716 -0.2528 C.2 1 UNL1 0.6062 32 O 8.3034 0.6072 -0.5244 O.2 1 UNL1 -0.5551 33 N 6.9695 2.0543 0.5748 N.am 1 UNL1 -0.6872 34 H -4.5458 0.9093 1.7158 H 1 UNL1 0.1721 35 H -6.4848 -0.5240 2.3663 H 1 UNL1 0.3332 36 H -7.3959 -2.7100 -0.7764 H 1 UNL1 0.1666 37 H -9.0326 -1.9437 -0.6452 H 1 UNL1 0.1907 38 H -6.2155 0.5800 -2.9793 H 1 UNL1 0.1777 39 H -4.2419 2.0088 -2.4413 H 1 UNL1 0.1658 40 H -3.0227 3.2759 -0.7320 H 1 UNL1 0.1657 41 H -3.2152 2.8995 0.9960 H 1 UNL1 0.1662 42 H -1.9381 0.6378 -0.2782 H 1 UNL1 0.3447 43 H 1.7050 3.0084 0.7713 H 1 UNL1 0.3568 44 H 3.8215 -4.3930 -0.0543 H 1 UNL1 0.1461 45 H 4.7546 -3.6472 -1.3574 H 1 UNL1 0.1599 46 H 5.1594 -3.1628 1.6786 H 1 UNL1 0.1445 47 H 6.2214 -4.1072 0.6272 H 1 UNL1 0.1372 48 H 7.1573 -1.8073 0.9369 H 1 UNL1 0.1527 49 H 6.7496 -2.0974 -0.7454 H 1 UNL1 0.1547 50 H 5.4640 -0.2295 1.2916 H 1 UNL1 0.1660 51 H 6.1607 -0.2213 -1.7315 H 1 UNL1 0.1768 52 H 5.1540 1.0464 -1.0375 H 1 UNL1 0.1732 53 H 6.0428 2.3338 0.8351 H 1 UNL1 0.3274 54 H 7.7389 2.5397 0.9825 H 1 UNL1 0.3068 @BOND 1 38 9 1 2 39 10 1 3 9 10 ar 4 9 8 ar 5 51 30 1 6 10 11 ar 7 45 26 1 8 7 8 1 9 7 6 1 10 52 30 1 11 8 2 ar 12 30 31 1 13 30 29 1 14 36 6 1 15 49 28 1 16 40 12 1 17 37 6 1 18 24 25 ar 19 24 23 ar 20 32 31 2 21 6 4 1 22 11 12 1 23 11 1 ar 24 26 25 1 25 26 44 1 26 26 27 1 27 25 22 ar 28 42 13 1 29 31 33 am 30 23 17 ar 31 23 21 ar 32 17 16 ar 33 13 12 1 34 13 14 am 35 12 41 1 36 22 21 ar 37 22 29 1 38 21 19 ar 39 16 14 1 40 16 18 ar 41 14 15 2 42 28 29 1 43 28 27 1 44 28 48 1 45 29 50 1 46 2 1 ar 47 2 3 1 48 19 18 ar 49 19 20 2 50 18 43 1 51 33 53 1 52 33 54 1 53 47 27 1 54 27 46 1 55 1 34 1 56 4 3 am 57 4 5 2 58 3 35 1