@MOLECULE 6-[(3,5-dimethylphenyl)sulfanyl]-1-[(2-hydroxyethoxy)methyl]-5-isopropyl-2-thioxo-2,3-dihydro-4(1h)-pyrimidinone 49 50 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -0.4589 -0.5829 -1.5401 S.3 1 UNL1 0.0834 2 S 2.6569 0.0813 2.8781 S.2 1 UNL1 -0.4786 3 O 2.5923 -1.3312 -0.6609 O.3 1 UNL1 -0.4033 4 O 0.5125 3.9163 0.8254 O.2 1 UNL1 -0.4515 5 O 4.6044 -2.4502 -2.4741 O.3 1 UNL1 -0.5450 6 N 1.1468 -0.0510 0.6127 N.ar 1 UNL1 -0.3944 7 N 1.4077 2.0485 1.6611 N.ar 1 UNL1 -0.5516 8 C -0.9185 2.5502 -1.2910 C.3 1 UNL1 -0.0296 9 C 0.0052 1.8574 -0.3253 C.ar 1 UNL1 -0.2116 10 C 0.2884 0.5300 -0.3313 C.ar 1 UNL1 0.1300 11 C -2.0890 3.1892 -0.5308 C.3 1 UNL1 -0.4579 12 C -0.1420 3.6045 -2.0927 C.3 1 UNL1 -0.4499 13 C 0.6124 2.7214 0.6867 C.ar 1 UNL1 0.5824 14 C 1.6667 -1.4247 0.3852 C.3 1 UNL1 0.1447 15 C 1.7014 0.7053 1.6394 C.ar 1 UNL1 0.4578 16 C -1.9492 -1.0311 -0.6650 C.ar 1 UNL1 -0.0878 17 C -3.0785 -0.2341 -0.8104 C.ar 1 UNL1 -0.1779 18 C -1.9799 -2.1859 0.1104 C.ar 1 UNL1 -0.1773 19 C -4.2604 -0.5882 -0.1533 C.ar 1 UNL1 0.0567 20 C -3.1655 -2.5463 0.7566 C.ar 1 UNL1 0.0592 21 C -4.3010 -1.7425 0.6278 C.ar 1 UNL1 -0.2019 22 C 3.9384 -1.6389 -0.2940 C.3 1 UNL1 -0.0964 23 C -5.4653 0.2810 -0.2735 C.3 1 UNL1 -0.4578 24 C -3.2112 -3.7774 1.5941 C.3 1 UNL1 -0.4591 25 C 4.7360 -1.3731 -1.5728 C.3 1 UNL1 -0.0133 26 H -1.3433 1.8233 -2.0295 H 1 UNL1 0.1497 27 H -1.7510 4.0153 0.1108 H 1 UNL1 0.1720 28 H -2.5997 2.4643 0.1132 H 1 UNL1 0.1445 29 H -2.8264 3.6035 -1.2257 H 1 UNL1 0.1445 30 H 0.7434 3.1719 -2.5704 H 1 UNL1 0.1466 31 H 0.1954 4.4333 -1.4554 H 1 UNL1 0.1688 32 H -0.7699 4.0354 -2.8795 H 1 UNL1 0.1443 33 H 0.8625 -2.0969 0.0139 H 1 UNL1 0.1605 34 H 2.0837 -1.8574 1.3191 H 1 UNL1 0.1710 35 H 1.7945 2.6266 2.4237 H 1 UNL1 0.3591 36 H -3.0641 0.6670 -1.4284 H 1 UNL1 0.1725 37 H -1.1029 -2.8221 0.2214 H 1 UNL1 0.1616 38 H -5.2210 -2.0182 1.1415 H 1 UNL1 0.1612 39 H 4.2702 -1.0061 0.5451 H 1 UNL1 0.1497 40 H 3.9818 -2.7050 -0.0054 H 1 UNL1 0.1384 41 H -5.5243 0.7858 -1.2480 H 1 UNL1 0.1610 42 H -6.4025 -0.2795 -0.1484 H 1 UNL1 0.1593 43 H -5.4549 1.0672 0.4991 H 1 UNL1 0.1691 44 H -2.4393 -4.5094 1.3154 H 1 UNL1 0.1599 45 H -3.0533 -3.5326 2.6572 H 1 UNL1 0.1698 46 H -4.1780 -4.2943 1.5223 H 1 UNL1 0.1597 47 H 5.8246 -1.3299 -1.3722 H 1 UNL1 0.1487 48 H 4.4053 -0.4410 -2.0723 H 1 UNL1 0.1361 49 H 3.6575 -2.5956 -2.6787 H 1 UNL1 0.3227 @BOND 1 32 12 1 2 49 5 1 3 30 12 1 4 5 25 1 5 12 31 1 6 12 8 1 7 48 25 1 8 26 8 1 9 25 47 1 10 25 22 1 11 1 16 1 12 1 10 1 13 36 17 1 14 8 11 1 15 8 9 1 16 41 23 1 17 29 11 1 18 17 16 ar 19 17 19 ar 20 16 18 ar 21 3 22 1 22 3 14 1 23 11 27 1 24 11 28 1 25 10 9 ar 26 10 6 ar 27 9 13 ar 28 22 40 1 29 22 39 1 30 23 19 1 31 23 42 1 32 23 43 1 33 19 21 ar 34 33 14 1 35 18 37 1 36 18 20 ar 37 14 6 1 38 14 34 1 39 6 15 ar 40 21 20 ar 41 21 38 1 42 13 4 2 43 13 7 ar 44 20 24 1 45 44 24 1 46 46 24 1 47 24 45 1 48 15 7 ar 49 15 2 2 50 7 35 1