@MOLECULE [(7S)-6-(7-chloro-1,8-naphthyridine-1,8-diium-4a-id-2-yl)-5-oxo-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-methyl-4-oxido-piperazin-4-ium-1-carboxylate 52 56 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 CL 7.1993 -0.0104 -1.3763 Cl 1 UNL1 -0.0329 2 S -3.5153 -1.7486 1.0563 S.3 1 UNL1 0.0840 3 S -1.6778 -4.1274 -0.7672 S.3 1 UNL1 0.1894 4 O -3.9522 4.4777 -0.7746 O.3 1 UNL1 -0.7301 5 O -1.1952 0.5338 0.8454 O.3 1 UNL1 -0.4901 6 O -1.3561 -0.1667 -1.3147 O.2 1 UNL1 -0.4946 7 O 1.2856 -2.9903 -0.3519 O.2 1 UNL1 -0.2963 8 N -4.1629 3.2503 -0.4020 N.4 1 UNL1 0.3752 9 N -1.5203 2.0874 -0.7813 N.am 1 UNL1 -0.4236 10 N 0.4459 -1.1962 0.8952 N.am 1 UNL1 -0.5493 11 N 2.6069 -0.6660 0.2126 N.ar 1 UNL1 -0.3997 12 N 4.8017 -0.2541 -0.4775 N.ar 1 UNL1 -0.3486 13 C -3.2637 2.9079 0.7820 C.3 1 UNL1 -0.2560 14 C -3.8725 2.2996 -1.5599 C.3 1 UNL1 -0.2566 15 C -1.7913 3.0018 0.3400 C.3 1 UNL1 -0.0815 16 C -2.3822 2.3898 -1.9415 C.3 1 UNL1 -0.0846 17 C -5.6042 3.0763 0.0213 C.3 1 UNL1 -0.3841 18 C -0.8957 -0.7528 1.3238 C.3 1 UNL1 0.3480 19 C -1.3812 0.7279 -0.5105 C.2 1 UNL1 0.7024 20 C -1.8145 -1.8329 0.7753 C.2 1 UNL1 -0.1900 21 C -1.1051 -2.7474 0.0846 C.2 1 UNL1 -0.2093 22 C 0.3587 -2.3996 0.0985 C.2 1 UNL1 0.5936 23 C 1.5411 -0.3308 0.9450 C.ar 1 UNL1 0.4376 24 C -4.1233 -3.3400 0.3616 C.3 1 UNL1 -0.3203 25 C -3.4613 -3.7245 -0.9443 C.3 1 UNL1 -0.3533 26 C 1.5002 0.8391 1.7862 C.ar 1 UNL1 -0.2933 27 C 2.6057 1.6405 1.8437 C.ar 1 UNL1 -0.0253 28 C 3.7153 0.1328 0.2828 C.ar 1 UNL1 0.3713 29 C 3.7633 1.3116 1.0920 C.ar 1 UNL1 -0.2258 30 C 4.9512 2.0849 1.1016 C.ar 1 UNL1 -0.0306 31 C 6.0254 1.6917 0.3445 C.ar 1 UNL1 -0.2773 32 C 5.8736 0.5047 -0.4228 C.ar 1 UNL1 0.2252 33 H -3.5047 1.8999 1.1677 H 1 UNL1 0.1556 34 H -3.4597 3.6459 1.5874 H 1 UNL1 0.1694 35 H -4.4944 2.6132 -2.4257 H 1 UNL1 0.1749 36 H -4.1570 1.2673 -1.2844 H 1 UNL1 0.1516 37 H -1.5721 4.0442 -0.0144 H 1 UNL1 0.1898 38 H -1.1051 2.7916 1.1883 H 1 UNL1 0.1624 39 H -2.1437 1.6999 -2.7832 H 1 UNL1 0.1748 40 H -2.1400 3.4312 -2.2791 H 1 UNL1 0.1916 41 H -5.8345 3.7878 0.8313 H 1 UNL1 0.1730 42 H -6.2672 3.3454 -0.8171 H 1 UNL1 0.1745 43 H -5.8135 2.0538 0.3518 H 1 UNL1 0.1494 44 H -0.9452 -0.6016 2.4342 H 1 UNL1 0.1774 45 H -5.2161 -3.2053 0.2198 H 1 UNL1 0.1680 46 H -4.0140 -4.1357 1.1264 H 1 UNL1 0.1735 47 H -3.9374 -4.6329 -1.3703 H 1 UNL1 0.1736 48 H -3.5857 -2.9354 -1.7155 H 1 UNL1 0.1804 49 H 0.6043 1.0736 2.3523 H 1 UNL1 0.1802 50 H 2.6161 2.5390 2.4635 H 1 UNL1 0.1604 51 H 4.9941 2.9866 1.7143 H 1 UNL1 0.1612 52 H 6.9561 2.2519 0.3213 H 1 UNL1 0.1851 @BOND 1 39 16 1 2 35 14 1 3 40 16 1 4 16 14 1 5 16 9 1 6 48 25 1 7 14 36 1 8 14 8 1 9 1 32 1 10 47 25 1 11 6 19 2 12 25 3 1 13 25 24 1 14 42 17 1 15 9 19 am 16 9 15 1 17 4 8 1 18 3 21 1 19 19 5 1 20 12 32 ar 21 12 28 ar 22 32 31 ar 23 8 17 1 24 8 13 1 25 7 22 2 26 37 15 1 27 17 43 1 28 17 41 1 29 21 22 1 30 21 20 2 31 22 10 am 32 11 28 ar 33 11 23 ar 34 45 24 1 35 28 29 ar 36 52 31 1 37 15 13 1 38 15 38 1 39 31 30 ar 40 24 2 1 41 24 46 1 42 20 2 1 43 20 18 1 44 13 33 1 45 13 34 1 46 5 18 1 47 10 23 1 48 10 18 1 49 23 26 ar 50 29 30 ar 51 29 27 ar 52 30 51 1 53 18 44 1 54 26 27 ar 55 26 49 1 56 27 50 1