@MOLECULE 1-[3-(hexyloxy)benzyl]-4-hydroxy-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid 48 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 8.7835 2.7548 -0.0200 C.3 1 UNL1 -0.4402 2 O -2.7770 3.3134 -0.1311 O.3 1 UNL1 -0.5384 3 O -2.6222 0.5921 -1.9703 O.2 1 UNL1 -0.4826 4 O -4.8819 3.1373 -0.8433 O.2 1 UNL1 -0.4905 5 O -4.8048 1.6323 2.0584 O.3 1 UNL1 -0.4311 6 C 0.5979 -3.8848 0.4329 C.ar 1 UNL1 -0.0657 7 C -0.6367 -3.5824 -0.1328 C.ar 1 UNL1 -0.2525 8 C 1.6268 -2.9438 0.4498 C.ar 1 UNL1 -0.3043 9 C -4.0083 -0.6051 1.6542 C.ar 1 UNL1 -0.4835 10 C -3.3532 -1.4565 0.7916 C.ar 1 UNL1 0.1894 11 C 0.1532 -1.3626 -0.6905 C.ar 1 UNL1 -0.2438 12 C 8.0427 1.4716 0.3556 C.3 1 UNL1 -0.2525 13 C 6.5483 1.5884 0.0271 C.3 1 UNL1 -0.2682 14 C 5.8121 0.2858 0.3656 C.3 1 UNL1 -0.2724 15 C 4.3317 0.3971 -0.0082 C.3 1 UNL1 -0.2905 16 C 3.6076 -0.9121 0.3133 C.3 1 UNL1 -0.0439 17 C -2.1901 -1.9795 -1.2953 C.3 1 UNL1 -0.1070 18 O 2.2865 -0.6757 -0.1885 O.3 1 UNL1 -0.3302 19 C -3.9148 2.6053 -0.3677 C.2 1 UNL1 0.7050 20 C -0.8524 -2.3174 -0.6904 C.ar 1 UNL1 0.0199 21 C 1.3946 -1.6902 -0.1182 C.ar 1 UNL1 0.2658 22 C -4.1893 0.7446 1.2582 C.ar 1 UNL1 0.4608 23 C -3.7369 1.2096 0.0429 C.ar 1 UNL1 -0.4476 24 C -3.0633 0.3344 -0.8751 C.ar 1 UNL1 0.6279 25 N -2.9220 -1.0367 -0.4286 N.ar 1 UNL1 -0.3907 26 H 8.3891 3.6200 0.5249 H 1 UNL1 0.1438 27 H 9.8517 2.6796 0.2112 H 1 UNL1 0.1408 28 H 8.6933 2.9706 -1.0909 H 1 UNL1 0.1440 29 H -2.8380 4.2546 -0.4273 H 1 UNL1 0.3446 30 H -5.1019 1.2337 2.9182 H 1 UNL1 0.3368 31 H 0.7668 -4.8697 0.8682 H 1 UNL1 0.1466 32 H -1.4227 -4.3307 -0.1458 H 1 UNL1 0.1517 33 H 2.5813 -3.1958 0.8970 H 1 UNL1 0.1625 34 H -4.3661 -0.9539 2.6130 H 1 UNL1 0.1817 35 H -3.1624 -2.5059 1.0628 H 1 UNL1 0.1686 36 H 0.0001 -0.3709 -1.1209 H 1 UNL1 0.1952 37 H 8.4837 0.6111 -0.1821 H 1 UNL1 0.1333 38 H 8.1789 1.2580 1.4325 H 1 UNL1 0.1329 39 H 6.1038 2.4333 0.5859 H 1 UNL1 0.1398 40 H 6.4161 1.8332 -1.0435 H 1 UNL1 0.1404 41 H 6.2807 -0.5604 -0.1722 H 1 UNL1 0.1378 42 H 5.9212 0.0613 1.4433 H 1 UNL1 0.1372 43 H 3.8510 1.2383 0.5292 H 1 UNL1 0.1575 44 H 4.2165 0.6340 -1.0855 H 1 UNL1 0.1595 45 H 4.0511 -1.7748 -0.2119 H 1 UNL1 0.1271 46 H 3.5534 -1.1083 1.3971 H 1 UNL1 0.1271 47 H -2.0474 -1.5126 -2.3097 H 1 UNL1 0.2050 48 H -2.8134 -2.8862 -1.4668 H 1 UNL1 0.1529 @BOND 1 47 17 1 2 3 24 2 3 48 17 1 4 17 20 1 5 17 25 1 6 36 11 1 7 28 1 1 8 44 15 1 9 40 13 1 10 24 25 ar 11 24 23 ar 12 4 19 2 13 11 20 ar 14 11 21 ar 15 20 7 ar 16 25 10 ar 17 29 2 1 18 19 2 1 19 19 23 1 20 45 16 1 21 18 21 1 22 18 16 1 23 37 12 1 24 41 14 1 25 32 7 1 26 7 6 ar 27 21 8 ar 28 1 27 1 29 1 12 1 30 1 26 1 31 15 16 1 32 15 14 1 33 15 43 1 34 13 12 1 35 13 14 1 36 13 39 1 37 23 22 ar 38 16 46 1 39 12 38 1 40 14 42 1 41 6 8 ar 42 6 31 1 43 8 33 1 44 10 35 1 45 10 9 ar 46 22 9 ar 47 22 5 1 48 9 34 1 49 5 30 1