@MOLECULE 1-amino-5-(5-hydroxy-2-methyl-phenyl)-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6-one 42 45 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.5163 2.4587 -0.2773 O.2 1 UNL1 -0.4595 2 C -0.1813 1.4786 -0.1653 C.ar 1 UNL1 0.5773 3 C -1.6399 1.4501 -0.1334 C.ar 1 UNL1 -0.2075 4 C -2.2415 2.8176 -0.0835 C.3 1 UNL1 -0.2321 5 C -3.7563 2.7961 -0.3042 C.3 1 UNL1 -0.2614 6 C -4.3680 1.6623 0.5209 C.3 1 UNL1 -0.2492 7 C -3.8386 0.3124 0.0137 C.3 1 UNL1 -0.2883 8 C -2.3437 0.2886 -0.1074 C.ar 1 UNL1 0.1411 9 C -1.6491 -0.9718 -0.1519 C.ar 1 UNL1 -0.4079 10 C -0.2291 -0.9650 0.0092 C.ar 1 UNL1 0.4558 11 N 0.5030 -2.1085 0.1850 N.ar 1 UNL1 -0.5472 12 C -0.1546 -3.2776 0.1510 C.ar 1 UNL1 0.3316 13 N -1.4680 -3.4124 -0.1209 N.ar 1 UNL1 -0.5889 14 C -2.2092 -2.2773 -0.3139 C.ar 1 UNL1 0.4852 15 N -3.5011 -2.5404 -0.6754 N.pl3 1 UNL1 -0.5804 16 N 0.4743 0.2172 -0.0172 N.ar 1 UNL1 -0.4302 17 C 1.9132 0.2098 0.1113 C.ar 1 UNL1 0.2317 18 C 2.6681 0.2874 -1.0616 C.ar 1 UNL1 -0.2978 19 C 4.0557 0.3001 -0.9354 C.ar 1 UNL1 0.2855 20 O 4.8832 0.3717 -2.0120 O.3 1 UNL1 -0.4733 21 C 4.6930 0.2384 0.3080 C.ar 1 UNL1 -0.2349 22 C 3.9098 0.1622 1.4521 C.ar 1 UNL1 -0.1051 23 C 2.5119 0.1478 1.3774 C.ar 1 UNL1 -0.0260 24 C 1.6930 0.0516 2.6170 C.3 1 UNL1 -0.4349 25 H -2.0041 3.2855 0.8981 H 1 UNL1 0.1552 26 H -1.7539 3.4746 -0.8387 H 1 UNL1 0.1640 27 H -4.1983 3.7682 -0.0221 H 1 UNL1 0.1337 28 H -3.9854 2.6577 -1.3775 H 1 UNL1 0.1397 29 H -4.1148 1.7913 1.5912 H 1 UNL1 0.1474 30 H -5.4704 1.6848 0.4629 H 1 UNL1 0.1300 31 H -4.1784 -0.4835 0.7116 H 1 UNL1 0.1572 32 H -4.2906 0.1039 -0.9801 H 1 UNL1 0.1467 33 H 0.4269 -4.1988 0.3297 H 1 UNL1 0.1993 34 H -3.7882 -3.4996 -0.7842 H 1 UNL1 0.3253 35 H -4.1035 -1.8356 -1.0379 H 1 UNL1 0.3111 36 H 2.1837 0.3403 -2.0308 H 1 UNL1 0.1751 37 H 4.3821 0.4275 -2.8607 H 1 UNL1 0.3271 38 H 5.7783 0.2503 0.3595 H 1 UNL1 0.1729 39 H 4.3919 0.1113 2.4283 H 1 UNL1 0.1543 40 H 0.9366 0.8488 2.6684 H 1 UNL1 0.1590 41 H 1.1581 -0.9121 2.6552 H 1 UNL1 0.1667 42 H 2.2964 0.1216 3.5309 H 1 UNL1 0.1517 @BOND 1 37 20 1 2 36 18 1 3 20 19 1 4 28 5 1 5 18 19 ar 6 18 17 ar 7 35 15 1 8 32 7 1 9 19 21 ar 10 26 4 1 11 34 15 1 12 15 14 1 13 14 9 ar 14 14 13 ar 15 5 4 1 16 5 27 1 17 5 6 1 18 1 2 2 19 2 3 ar 20 2 16 ar 21 9 8 ar 22 9 10 ar 23 3 8 ar 24 3 4 1 25 13 12 ar 26 8 7 1 27 4 25 1 28 16 10 ar 29 16 17 1 30 10 11 ar 31 7 6 1 32 7 31 1 33 17 23 ar 34 12 11 ar 35 12 33 1 36 21 38 1 37 21 22 ar 38 30 6 1 39 6 29 1 40 23 22 ar 41 23 24 1 42 22 39 1 43 24 41 1 44 24 40 1 45 24 42 1