@MOLECULE 11-(1,3-benzodioxol-5-yl)-8,9-dihydro[1,3]benzodioxolo[4,5-g]phthalazine-7,10-dione 40 45 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.4246 -2.1919 0.1913 O.3 1 UNL1 -0.3001 2 O 0.8225 -4.4667 0.0245 O.3 1 UNL1 -0.3325 3 O 3.8751 1.3277 -1.6648 O.3 1 UNL1 -0.3425 4 O 4.8045 1.5599 0.4896 O.3 1 UNL1 -0.3476 5 O -0.1571 2.9705 0.2298 O.2 1 UNL1 -0.4548 6 O -5.1635 1.3746 -0.2282 O.2 1 UNL1 -0.4924 7 N -2.3456 3.3742 0.2598 N.ar 1 UNL1 -0.4274 8 N -3.6156 2.9842 -0.1992 N.ar 1 UNL1 -0.4169 9 C -0.8770 -1.2917 0.0195 C.ar 1 UNL1 -0.0443 10 C -0.5496 0.0956 0.1174 C.ar 1 UNL1 0.0937 11 C -1.5547 1.0323 0.0649 C.ar 1 UNL1 -0.1275 12 C -2.2298 -1.7109 -0.1295 C.ar 1 UNL1 -0.0063 13 C -2.9070 0.6164 -0.0889 C.ar 1 UNL1 -0.1065 14 C 0.0681 -2.3221 0.0587 C.ar 1 UNL1 0.1182 15 C 0.8646 0.4699 0.2656 C.ar 1 UNL1 -0.0232 16 C -3.2411 -0.7079 -0.1821 C.ar 1 UNL1 -0.0786 17 C -0.2906 -3.6664 -0.0397 C.ar 1 UNL1 0.1083 18 C -2.5699 -3.0837 -0.2254 C.ar 1 UNL1 -0.1552 19 C -1.2590 2.4751 0.1506 C.ar 1 UNL1 0.5617 20 C -1.6119 -4.0818 -0.1821 C.ar 1 UNL1 -0.1534 21 C 1.6186 0.6914 -0.9070 C.ar 1 UNL1 -0.1602 22 C 1.4130 0.5951 1.5393 C.ar 1 UNL1 -0.1179 23 C -3.9798 1.6282 -0.1393 C.ar 1 UNL1 0.5576 24 C 2.9281 1.0492 -0.7087 C.ar 1 UNL1 0.1324 25 C 1.9337 -3.5479 0.1649 C.3 1 UNL1 0.1469 26 C 3.4868 1.1852 0.5841 C.ar 1 UNL1 0.1393 27 C 2.7588 0.9612 1.7269 C.ar 1 UNL1 -0.1847 28 C 5.0625 1.6895 -0.9265 C.3 1 UNL1 0.1584 29 H -4.2878 -1.0092 -0.2998 H 1 UNL1 0.1840 30 H -3.6214 -3.3528 -0.3376 H 1 UNL1 0.1681 31 H 1.1809 0.5947 -1.8948 H 1 UNL1 0.1781 32 H -1.8648 -5.1369 -0.2552 H 1 UNL1 0.1775 33 H 0.7902 0.4182 2.4159 H 1 UNL1 0.1626 34 H 2.4141 -3.7446 1.1331 H 1 UNL1 0.1455 35 H 2.5704 -3.6502 -0.7246 H 1 UNL1 0.1463 36 H 3.1853 1.0680 2.7180 H 1 UNL1 0.1726 37 H -2.1496 4.3594 0.0476 H 1 UNL1 0.3198 38 H -4.3374 3.6771 0.0236 H 1 UNL1 0.3206 39 H 5.2778 2.7480 -1.1319 H 1 UNL1 0.1420 40 H 5.8514 0.9725 -1.1892 H 1 UNL1 0.1381 @BOND 1 31 21 1 2 3 28 1 3 3 24 1 4 40 28 1 5 39 28 1 6 28 4 1 7 21 24 ar 8 21 15 ar 9 35 25 1 10 24 26 ar 11 30 18 1 12 29 16 1 13 32 20 1 14 6 23 2 15 18 20 ar 16 18 12 ar 17 8 23 ar 18 8 38 1 19 8 7 ar 20 20 17 ar 21 16 12 ar 22 16 13 ar 23 23 13 ar 24 12 9 ar 25 13 11 ar 26 17 2 1 27 17 14 ar 28 9 14 ar 29 9 10 ar 30 2 25 1 31 37 7 1 32 14 1 1 33 11 10 ar 34 11 19 ar 35 10 15 1 36 19 5 2 37 19 7 ar 38 25 1 1 39 25 34 1 40 15 22 ar 41 4 26 1 42 26 27 ar 43 22 27 ar 44 22 33 1 45 27 36 1