@MOLECULE 3-(2-sulfanylethyl)-2,4(1h,3h)-quinazolinedione 25 26 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -4.5612 0.5543 0.4028 S.3 1 UNL1 -0.1713 2 O -0.2968 1.9509 -0.5496 O.2 1 UNL1 -0.4799 3 O -0.9303 -2.5535 -0.2500 O.2 1 UNL1 -0.4908 4 N -0.6365 -0.2809 -0.4481 N.ar 1 UNL1 -0.5476 5 N 1.1756 -1.7680 0.0426 N.ar 1 UNL1 -0.5524 6 C 1.6118 0.6040 -0.1007 C.ar 1 UNL1 -0.2735 7 C -2.0841 -0.0840 -0.6829 C.3 1 UNL1 -0.0406 8 C 2.0749 -0.7078 0.1018 C.ar 1 UNL1 0.2839 9 C 0.1979 0.8606 -0.3773 C.ar 1 UNL1 0.6089 10 C -0.1968 -1.5894 -0.2212 C.ar 1 UNL1 0.7036 11 C -2.7962 0.1498 0.6532 C.3 1 UNL1 -0.3452 12 C 2.5099 1.6763 -0.0358 C.ar 1 UNL1 0.0008 13 C 3.4384 -0.9439 0.3660 C.ar 1 UNL1 -0.2843 14 C 3.8508 1.4421 0.2238 C.ar 1 UNL1 -0.2406 15 C 4.3094 0.1324 0.4229 C.ar 1 UNL1 -0.0238 16 H -2.2050 0.7858 -1.3744 H 1 UNL1 0.1680 17 H -2.4927 -0.9827 -1.2082 H 1 UNL1 0.1745 18 H 1.4973 -2.7221 0.1946 H 1 UNL1 0.3423 19 H -2.7576 -0.7656 1.2795 H 1 UNL1 0.1803 20 H -2.2920 0.9453 1.2338 H 1 UNL1 0.1709 21 H 2.1345 2.6935 -0.1926 H 1 UNL1 0.1761 22 H 3.8002 -1.9564 0.5219 H 1 UNL1 0.1685 23 H 4.5519 2.2720 0.2739 H 1 UNL1 0.1632 24 H 5.3685 -0.0392 0.6250 H 1 UNL1 0.1515 25 H -4.4483 1.8246 -0.0048 H 1 UNL1 0.1572 @BOND 1 16 7 1 2 17 7 1 3 7 4 1 4 7 11 1 5 2 9 2 6 4 9 ar 7 4 10 ar 8 9 6 ar 9 3 10 2 10 10 5 ar 11 21 12 1 12 6 12 ar 13 6 8 ar 14 12 14 ar 15 25 1 1 16 5 8 ar 17 5 18 1 18 8 13 ar 19 14 23 1 20 14 15 ar 21 13 15 ar 22 13 22 1 23 1 11 1 24 15 24 1 25 11 20 1 26 11 19 1