@MOLECULE 3-(6-ethyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methyl-1(2h)-isoquinolinone 48 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 5.1369 0.3984 2.0089 O.3 1 UNL1 -0.3318 2 O 6.1872 -0.3024 0.0156 O.3 1 UNL1 -0.3380 3 O -4.0743 1.5310 -0.1956 O.3 1 UNL1 -0.2296 4 O -1.8264 2.5098 -0.6220 O.2 1 UNL1 -0.4920 5 O -5.6822 -0.6946 0.7247 O.3 1 UNL1 -0.3240 6 N 0.0206 1.2683 -0.3187 N.ar 1 UNL1 -0.4083 7 C 0.6325 0.0872 0.0453 C.ar 1 UNL1 0.2677 8 C 2.1046 0.0004 -0.0424 C.ar 1 UNL1 -0.1067 9 C 2.7194 -0.4084 -1.2263 C.ar 1 UNL1 0.0510 10 C -1.5246 -0.9149 0.5451 C.ar 1 UNL1 0.1615 11 C -2.1697 0.2733 0.1539 C.ar 1 UNL1 -0.2889 12 C -0.0974 -0.9832 0.4822 C.ar 1 UNL1 -0.3646 13 C 2.8373 0.3034 1.1257 C.ar 1 UNL1 -0.1601 14 C -1.3963 1.4292 -0.2825 C.ar 1 UNL1 0.5988 15 C 1.9132 -0.7387 -2.4467 C.3 1 UNL1 -0.2658 16 C 4.1980 0.1709 1.0327 C.ar 1 UNL1 0.1025 17 C 4.1236 -0.5408 -1.3023 C.ar 1 UNL1 -0.2317 18 C 4.8300 -0.2476 -0.1639 C.ar 1 UNL1 0.1552 19 C -3.5869 0.3405 0.1928 C.ar 1 UNL1 0.2609 20 C 0.8418 2.4087 -0.7407 C.3 1 UNL1 -0.2383 21 C -2.2803 -2.0190 0.9863 C.ar 1 UNL1 -0.2646 22 C -4.3134 -0.7796 0.6111 C.ar 1 UNL1 -0.0167 23 C 1.5068 -2.2143 -2.4204 C.3 1 UNL1 -0.4265 24 C -3.6593 -1.9469 1.0189 C.ar 1 UNL1 -0.0834 25 C 6.4076 0.1005 1.3880 C.3 1 UNL1 0.1570 26 C -5.4730 1.7680 -0.0703 C.3 1 UNL1 -0.2086 27 C -6.3666 -1.5303 -0.2060 C.3 1 UNL1 -0.2064 28 H 0.3976 -1.9004 0.7862 H 1 UNL1 0.1809 29 H 2.3396 0.6143 2.0414 H 1 UNL1 0.1868 30 H 1.0049 -0.1024 -2.5138 H 1 UNL1 0.1607 31 H 2.4874 -0.5199 -3.3699 H 1 UNL1 0.1478 32 H 4.6104 -0.8657 -2.2162 H 1 UNL1 0.1802 33 H 0.2042 3.2907 -0.9572 H 1 UNL1 0.1859 34 H 1.4078 2.1687 -1.6567 H 1 UNL1 0.1469 35 H 1.5517 2.6949 0.0550 H 1 UNL1 0.1517 36 H -1.7665 -2.9240 1.3007 H 1 UNL1 0.1648 37 H 2.3801 -2.8719 -2.3490 H 1 UNL1 0.1454 38 H 0.9532 -2.4888 -3.3247 H 1 UNL1 0.1439 39 H 0.8581 -2.4307 -1.5604 H 1 UNL1 0.1580 40 H -4.2541 -2.7919 1.3659 H 1 UNL1 0.1568 41 H 7.0003 1.0255 1.3735 H 1 UNL1 0.1421 42 H 6.8501 -0.7530 1.9199 H 1 UNL1 0.1423 43 H -5.8161 1.6029 0.9563 H 1 UNL1 0.1479 44 H -6.0360 1.1557 -0.7787 H 1 UNL1 0.1356 45 H -5.5352 2.8331 -0.3355 H 1 UNL1 0.1529 46 H -6.1739 -2.5853 0.0052 H 1 UNL1 0.1262 47 H -6.0856 -1.2848 -1.2342 H 1 UNL1 0.1308 48 H -7.4194 -1.2890 -0.0184 H 1 UNL1 0.1437 @BOND 1 31 15 1 2 38 23 1 3 30 15 1 4 15 23 1 5 15 9 1 6 23 37 1 7 23 39 1 8 32 17 1 9 34 20 1 10 17 9 ar 11 17 18 ar 12 47 27 1 13 9 8 ar 14 33 20 1 15 44 26 1 16 20 6 1 17 20 35 1 18 4 14 2 19 45 26 1 20 6 14 ar 21 6 7 ar 22 14 11 ar 23 27 48 1 24 27 46 1 25 27 5 1 26 3 26 1 27 3 19 1 28 18 2 1 29 18 16 ar 30 26 43 1 31 8 7 1 32 8 13 ar 33 2 25 1 34 7 12 ar 35 11 19 ar 36 11 10 ar 37 19 22 ar 38 12 10 ar 39 12 28 1 40 10 21 ar 41 22 5 1 42 22 24 ar 43 21 24 ar 44 21 36 1 45 24 40 1 46 16 13 ar 47 16 1 1 48 13 29 1 49 41 25 1 50 25 42 1 51 25 1 1