@MOLECULE 4-acetyl-1-methyl-7-(4-pyridinyl)-5,6,7,8-tetrahydro-3(2h)-isoquinolinone 39 41 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.5960 0.8141 -0.2645 O.2 1 UNL1 -0.5072 2 O -3.6886 -2.2044 1.0878 O.2 1 UNL1 -0.4334 3 N -2.7243 2.0181 -0.0092 N.ar 1 UNL1 -0.5123 4 N 5.7669 -0.3566 0.2630 N.ar 1 UNL1 -0.3776 5 C 1.5519 0.0383 -0.5788 C.3 1 UNL1 -0.1246 6 C 0.8547 -1.3407 -0.6416 C.3 1 UNL1 -0.2598 7 C 0.8914 0.9888 0.4455 C.3 1 UNL1 -0.2386 8 C -0.3109 -1.4765 0.3490 C.3 1 UNL1 -0.2888 9 C -0.5904 0.9894 0.2676 C.ar 1 UNL1 -0.2275 10 C -1.2182 -0.2963 0.2227 C.ar 1 UNL1 0.1978 11 C 3.0182 -0.1085 -0.2655 C.ar 1 UNL1 0.0635 12 C -1.3599 2.1250 0.1657 C.ar 1 UNL1 0.2727 13 C -2.5683 -0.4062 0.0676 C.ar 1 UNL1 -0.3948 14 C -3.3988 0.7642 -0.0770 C.ar 1 UNL1 0.5986 15 C -0.8326 3.5183 0.2208 C.3 1 UNL1 -0.4788 16 C 3.9704 0.3270 -1.1907 C.ar 1 UNL1 -0.2759 17 C 3.4703 -0.6729 0.9313 C.ar 1 UNL1 -0.2678 18 C -3.2900 -1.7047 0.0681 C.2 1 UNL1 0.5399 19 C 5.3304 0.1824 -0.8885 C.ar 1 UNL1 0.0624 20 C 4.8497 -0.7762 1.1557 C.ar 1 UNL1 0.0599 21 C -3.4701 -2.3643 -1.2662 C.3 1 UNL1 -0.5408 22 H 1.4339 0.5207 -1.5840 H 1 UNL1 0.1504 23 H 1.5853 -2.1521 -0.4657 H 1 UNL1 0.1484 24 H 0.4738 -1.5084 -1.6700 H 1 UNL1 0.1468 25 H 1.3304 2.0014 0.3449 H 1 UNL1 0.1425 26 H 1.1420 0.6663 1.4814 H 1 UNL1 0.1558 27 H -0.8416 -2.4355 0.1807 H 1 UNL1 0.1600 28 H 0.0686 -1.5336 1.3935 H 1 UNL1 0.1691 29 H -3.2958 2.8561 -0.0903 H 1 UNL1 0.3246 30 H -1.4661 4.1856 0.8271 H 1 UNL1 0.1726 31 H 0.1741 3.5673 0.6644 H 1 UNL1 0.1789 32 H -0.7599 3.9582 -0.7875 H 1 UNL1 0.1765 33 H 3.6691 0.7729 -2.1322 H 1 UNL1 0.1659 34 H 2.7660 -1.0290 1.6786 H 1 UNL1 0.1698 35 H 6.1094 0.5073 -1.5875 H 1 UNL1 0.1701 36 H 5.2498 -1.2118 2.0776 H 1 UNL1 0.1710 37 H -3.0150 -1.8026 -2.0887 H 1 UNL1 0.1671 38 H -4.5454 -2.4655 -1.4935 H 1 UNL1 0.1899 39 H -3.0487 -3.3797 -1.2578 H 1 UNL1 0.1737 @BOND 1 33 16 1 2 37 21 1 3 24 6 1 4 35 19 1 5 22 5 1 6 38 21 1 7 21 39 1 8 21 18 1 9 16 19 ar 10 16 11 ar 11 19 4 ar 12 32 15 1 13 6 5 1 14 6 23 1 15 6 8 1 16 5 11 1 17 5 7 1 18 11 17 ar 19 1 14 2 20 29 3 1 21 14 3 ar 22 14 13 ar 23 3 12 ar 24 13 18 1 25 13 10 ar 26 18 2 2 27 12 15 1 28 12 9 ar 29 27 8 1 30 15 31 1 31 15 30 1 32 10 9 ar 33 10 8 1 34 4 20 ar 35 9 7 1 36 25 7 1 37 8 28 1 38 7 26 1 39 17 20 ar 40 17 34 1 41 20 36 1