@MOLECULE 1-(4-hydroxy-3-methoxyphenyl)-3-oxo-5-decanesulfonic acid 50 50 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.3581 0.6879 0.0122 S.O2 1 UNL1111111111 2.3782 2 O -3.2330 0.4003 -1.6029 O.3 1 UNL1111111111 -0.8295 3 O -3.7643 2.0559 0.1862 O.2 1 UNL1111111111 -0.8676 4 O -4.1046 -0.3937 0.6061 O.2 1 UNL1111111111 -0.9187 5 O -1.6795 -1.7634 -1.2747 O.2 1 UNL1111111111 -0.5294 6 O 2.8020 0.5372 -1.4353 O.3 1 UNL1111111111 -0.2593 7 O 4.0518 0.4856 0.8159 O.3 1 UNL1111111111 -0.4328 8 C -1.6163 0.4820 0.4728 C.3 1 UNL1111111111 -0.4116 9 C -1.2028 1.4898 1.5561 C.3 1 UNL1111111111 -0.2692 10 C 0.2960 1.8218 1.4836 C.3 1 UNL1111111111 -0.2773 11 C -1.3433 -0.9441 0.9510 C.3 1 UNL1111111111 -0.3890 12 C 0.5773 2.8817 0.4101 C.3 1 UNL1111111111 -0.2639 13 C -1.3648 -1.9918 -0.1289 C.2 1 UNL1111111111 0.5397 14 C -0.9217 -3.3772 0.2792 C.3 1 UNL1111111111 -0.3777 15 C 2.0670 3.2418 0.3738 C.3 1 UNL1111111111 -0.2714 16 C 0.4401 -3.6751 -0.3671 C.3 1 UNL1111111111 -0.2620 17 C 2.3402 4.3212 -0.6734 C.3 1 UNL1111111111 -0.4329 18 C 1.4249 -2.5947 -0.0336 C.ar 1 UNL1111111111 -0.0021 19 C 1.6155 -1.5450 -0.9452 C.ar 1 UNL1111111111 -0.2763 20 C 2.1177 -2.6172 1.1692 C.ar 1 UNL1111111111 -0.1840 21 C 2.5058 -0.5255 -0.6472 C.ar 1 UNL1111111111 0.1620 22 C 3.0142 -1.5902 1.4857 C.ar 1 UNL1111111111 -0.2446 23 C 3.2085 -0.5549 0.5855 C.ar 1 UNL1111111111 0.1722 24 C 2.0252 0.6845 -2.6189 C.3 1 UNL1111111111 -0.2198 25 H -0.9992 0.6810 -0.4432 H 1 UNL1111111111 0.1848 26 H -1.7769 2.4418 1.4707 H 1 UNL1111111111 0.1753 27 H -1.4487 1.1003 2.5633 H 1 UNL1111111111 0.1399 28 H -2.0573 -1.2415 1.7575 H 1 UNL1111111111 0.1958 29 H -0.3383 -0.9767 1.4409 H 1 UNL1111111111 0.1871 30 H 0.6426 2.1910 2.4673 H 1 UNL1111111111 0.1351 31 H 0.8943 0.9132 1.2843 H 1 UNL1111111111 0.1378 32 H 0.2547 2.5170 -0.5833 H 1 UNL1111111111 0.1351 33 H -0.0239 3.7902 0.6062 H 1 UNL1111111111 0.1406 34 H -1.6731 -4.1216 -0.0596 H 1 UNL1111111111 0.1776 35 H -0.8608 -3.4867 1.3776 H 1 UNL1111111111 0.1605 36 H 2.6718 2.3379 0.1486 H 1 UNL1111111111 0.1593 37 H 2.4034 3.5850 1.3687 H 1 UNL1111111111 0.1309 38 H 0.3172 -3.7723 -1.4683 H 1 UNL1111111111 0.1655 39 H 0.8099 -4.6647 -0.0292 H 1 UNL1111111111 0.1562 40 H 1.7976 5.2457 -0.4486 H 1 UNL1111111111 0.1404 41 H 3.4081 4.5643 -0.7166 H 1 UNL1111111111 0.1425 42 H 2.0386 3.9923 -1.6736 H 1 UNL1111111111 0.1379 43 H -2.8171 -0.4618 -1.8194 H 1 UNL1111111111 0.4033 44 H 1.0587 -1.5457 -1.8810 H 1 UNL1111111111 0.1801 45 H 1.9731 -3.4342 1.8725 H 1 UNL1111111111 0.1584 46 H 3.5544 -1.6132 2.4286 H 1 UNL1111111111 0.1649 47 H 4.5549 0.3611 1.6599 H 1 UNL1111111111 0.3201 48 H 2.4157 1.6292 -3.0250 H 1 UNL1111111111 0.1614 49 H 0.9596 0.7810 -2.3883 H 1 UNL1111111111 0.1371 50 H 2.2122 -0.1391 -3.3149 H 1 UNL1111111111 0.1392 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 8 1 5 2 43 1 6 5 13 2 7 6 21 1 8 6 24 1 9 7 23 1 10 7 47 1 11 8 9 1 12 8 11 1 13 8 25 1 14 9 10 1 15 9 26 1 16 9 27 1 17 10 12 1 18 10 30 1 19 10 31 1 20 11 13 1 21 11 28 1 22 11 29 1 23 12 15 1 24 12 32 1 25 12 33 1 26 13 14 1 27 14 16 1 28 14 34 1 29 14 35 1 30 15 17 1 31 15 36 1 32 15 37 1 33 16 18 1 34 16 38 1 35 16 39 1 36 17 40 1 37 17 41 1 38 17 42 1 39 18 19 ar 40 18 20 ar 41 19 21 ar 42 19 44 1 43 20 22 ar 44 20 45 1 45 21 23 ar 46 22 23 ar 47 22 46 1 48 24 48 1 49 24 49 1 50 24 50 1