@MOLECULE 2-heptyl-1-methyl-4(1h)-quinolinone 42 43 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.9534 2.8606 -0.2596 O.2 1 UNL1 -0.4942 2 N 1.3462 -0.8014 0.5309 N.ar 1 UNL1 -0.3484 3 C -1.7838 0.1473 0.1740 C.3 1 UNL1 -0.2598 4 C -3.2185 0.0925 0.7095 C.3 1 UNL1 -0.2735 5 C -0.7771 0.2540 1.3289 C.3 1 UNL1 -0.3082 6 C -4.2182 -0.0052 -0.4498 C.3 1 UNL1 -0.2736 7 C 0.6210 0.3558 0.7797 C.ar 1 UNL1 0.2711 8 C -5.6591 -0.0316 0.0745 C.3 1 UNL1 -0.2748 9 C 2.6657 -0.7270 0.0609 C.ar 1 UNL1 0.2357 10 C -6.6566 -0.1424 -1.0866 C.3 1 UNL1 -0.2512 11 C 1.1470 1.5871 0.5356 C.ar 1 UNL1 -0.4552 12 C 3.2401 0.5276 -0.2169 C.ar 1 UNL1 -0.2460 13 C 2.4791 1.7719 -0.0030 C.ar 1 UNL1 0.4990 14 C 0.7522 -2.1313 0.7010 C.3 1 UNL1 -0.2456 15 C 3.4402 -1.8930 -0.1343 C.ar 1 UNL1 -0.2856 16 C -8.0939 -0.1812 -0.5679 C.3 1 UNL1 -0.4396 17 C 4.5517 0.6090 -0.6979 C.ar 1 UNL1 -0.0199 18 C 4.7370 -1.7871 -0.6090 C.ar 1 UNL1 -0.0545 19 C 5.3003 -0.5391 -0.8990 C.ar 1 UNL1 -0.2356 20 H -1.5723 -0.7428 -0.4471 H 1 UNL1 0.1387 21 H -1.6647 1.0160 -0.5059 H 1 UNL1 0.1566 22 H -3.4337 0.9922 1.3172 H 1 UNL1 0.1418 23 H -3.3439 -0.7696 1.3900 H 1 UNL1 0.1334 24 H -1.0017 1.1595 1.9368 H 1 UNL1 0.1723 25 H -0.8925 -0.5851 2.0411 H 1 UNL1 0.1538 26 H -4.0839 0.8499 -1.1396 H 1 UNL1 0.1417 27 H -4.0175 -0.9125 -1.0495 H 1 UNL1 0.1360 28 H -5.7961 -0.8784 0.7718 H 1 UNL1 0.1350 29 H -5.8672 0.8809 0.6637 H 1 UNL1 0.1380 30 H -6.4454 -1.0503 -1.6822 H 1 UNL1 0.1334 31 H -6.5275 0.7111 -1.7791 H 1 UNL1 0.1360 32 H 0.5843 2.4961 0.7316 H 1 UNL1 0.1943 33 H 0.8943 -2.7403 -0.2127 H 1 UNL1 0.1578 34 H -0.3349 -2.0902 0.8810 H 1 UNL1 0.1637 35 H 1.2182 -2.6549 1.5568 H 1 UNL1 0.1548 36 H 3.0396 -2.8757 0.0897 H 1 UNL1 0.1581 37 H -8.3421 0.7264 -0.0063 H 1 UNL1 0.1434 38 H -8.8114 -0.2645 -1.3919 H 1 UNL1 0.1420 39 H -8.2570 -1.0359 0.0978 H 1 UNL1 0.1419 40 H 4.9697 1.6005 -0.9093 H 1 UNL1 0.1795 41 H 5.3305 -2.6901 -0.7585 H 1 UNL1 0.1473 42 H 6.3177 -0.4760 -1.2755 H 1 UNL1 0.1601 @BOND 1 31 10 1 2 30 10 1 3 38 16 1 4 42 19 1 5 26 6 1 6 10 16 1 7 10 8 1 8 27 6 1 9 40 17 1 10 19 17 ar 11 19 18 ar 12 41 18 1 13 17 12 ar 14 18 15 ar 15 16 37 1 16 16 39 1 17 21 3 1 18 6 8 1 19 6 4 1 20 20 3 1 21 1 13 2 22 12 13 ar 23 12 9 ar 24 33 14 1 25 15 9 ar 26 15 36 1 27 13 11 ar 28 9 2 ar 29 8 29 1 30 8 28 1 31 3 4 1 32 3 5 1 33 2 14 1 34 2 7 ar 35 11 32 1 36 11 7 ar 37 14 34 1 38 14 35 1 39 4 22 1 40 4 23 1 41 7 5 1 42 5 24 1 43 5 25 1