@MOLECULE 2,4-dihydroxy-3-{[3-(13-hydroxy-3,10-dimethyl-4-oxo-11-oxapentacyclo[7.2.1.1~7,10~.0~1,9~.0~2,7~]tridec-5-en-3-yl)propanoyl]amino}benzoic acid 58 63 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0624 2.0754 0.1357 C.2 1 UNL1111111111 0.6015 2 C 0.2806 2.1638 -0.5476 C.3 1 UNL1111111111 -0.3482 3 C 1.2771 1.2252 0.1399 C.3 1 UNL1111111111 -0.2633 4 C 2.7421 1.5757 -0.1799 C.3 1 UNL1111111111 -0.0149 5 C 2.8873 1.8028 -1.6939 C.2 1 UNL1111111111 0.4558 6 C 3.5083 0.7746 -2.5551 C.2 1 UNL1111111111 -0.3113 7 C 3.9546 -0.4055 -2.1092 C.2 1 UNL1111111111 -0.0590 8 C 3.8323 -0.7760 -0.6923 C.3 1 UNL1111111111 -0.0244 9 C 3.7432 0.5035 0.2618 C.3 1 UNL1111111111 -0.1474 10 C 3.5582 -0.1841 1.5826 C.3 1 UNL1111111111 0.0998 11 C 4.5662 -0.7812 2.5236 C.3 1 UNL1111111111 -0.2442 12 C 4.2881 -1.6487 1.3381 C.3 1 UNL1111111111 -0.1785 13 C 4.9783 -1.6045 0.0090 C.3 1 UNL1111111111 -0.2685 14 C 2.6216 -1.7450 -0.4129 C.3 1 UNL1111111111 0.0965 15 C 2.7940 -2.0586 1.1208 C.3 1 UNL1111111111 0.2195 16 O 2.2885 -0.8237 1.7464 O.3 1 UNL1111111111 -0.3792 17 C 2.1906 -3.2870 1.6941 C.3 1 UNL1111111111 -0.4741 18 C 3.1230 2.8848 0.5304 C.3 1 UNL1111111111 -0.4455 19 O 2.4852 2.8328 -2.1818 O.2 1 UNL1111111111 -0.4531 20 O -1.3080 2.7734 1.1175 O.2 1 UNL1111111111 -0.5835 21 C -5.5382 -2.0817 -0.6240 C.2 1 UNL1111111111 0.6969 22 C -5.0859 -0.7997 -0.1302 C.ar 1 UNL1111111111 -0.3929 23 C -3.7803 -0.3675 -0.4198 C.ar 1 UNL1111111111 0.3861 24 C -3.2701 0.8738 0.0336 C.ar 1 UNL1111111111 -0.1411 25 C -4.1319 1.6581 0.8315 C.ar 1 UNL1111111111 0.4028 26 C -5.4596 1.2368 1.1066 C.ar 1 UNL1111111111 -0.3320 27 C -5.9242 0.0346 0.6353 C.ar 1 UNL1111111111 0.0480 28 N -1.9720 1.2208 -0.4311 N.am 1 UNL1111111111 -0.4906 29 O -3.8142 2.8185 1.3733 O.3 1 UNL1111111111 -0.4859 30 O -2.9371 -1.1008 -1.1667 O.3 1 UNL1111111111 -0.5035 31 O -6.7945 -2.4072 -0.2392 O.3 1 UNL1111111111 -0.5297 32 O -4.9066 -2.8573 -1.3244 O.2 1 UNL1111111111 -0.5969 33 O 2.8563 -2.8780 -1.2062 O.3 1 UNL1111111111 -0.5448 34 H 0.2192 1.9574 -1.6343 H 1 UNL1111111111 0.1711 35 H 0.6370 3.2219 -0.4858 H 1 UNL1111111111 0.2037 36 H 1.1398 1.2598 1.2461 H 1 UNL1111111111 0.1846 37 H 1.0529 0.1771 -0.1369 H 1 UNL1111111111 0.1489 38 H 3.5762 1.0597 -3.6071 H 1 UNL1111111111 0.1806 39 H 4.3987 -1.1559 -2.7672 H 1 UNL1111111111 0.1689 40 H 4.7600 0.9799 0.2407 H 1 UNL1111111111 0.1643 41 H 5.5536 -0.3247 2.6086 H 1 UNL1111111111 0.1709 42 H 4.2129 -1.0973 3.5106 H 1 UNL1111111111 0.1819 43 H 5.1178 -2.5959 -0.4552 H 1 UNL1111111111 0.1789 44 H 5.9521 -1.1038 0.0025 H 1 UNL1111111111 0.1495 45 H 1.6338 -1.3131 -0.6528 H 1 UNL1111111111 0.1393 46 H 2.4212 -3.3764 2.7685 H 1 UNL1111111111 0.1747 47 H 1.0939 -3.2856 1.6069 H 1 UNL1111111111 0.1696 48 H 2.5798 -4.1937 1.2081 H 1 UNL1111111111 0.1675 49 H 3.0747 2.7698 1.6206 H 1 UNL1111111111 0.1605 50 H 4.1328 3.2173 0.2699 H 1 UNL1111111111 0.1453 51 H 2.4425 3.7037 0.2561 H 1 UNL1111111111 0.1702 52 H -6.0847 1.8976 1.7060 H 1 UNL1111111111 0.1902 53 H -6.9472 -0.2924 0.8512 H 1 UNL1111111111 0.1726 54 H -1.6693 0.6520 -1.2288 H 1 UNL1111111111 0.3331 55 H -2.7773 2.9850 1.3743 H 1 UNL1111111111 0.4006 56 H -3.3781 -1.9669 -1.4782 H 1 UNL1111111111 0.3948 57 H -7.0849 -3.2893 -0.5916 H 1 UNL1111111111 0.3586 58 H 2.1266 -3.5245 -1.1035 H 1 UNL1111111111 0.3250 @BOND 1 1 20 2 2 1 2 1 3 2 3 1 4 2 34 1 5 2 35 1 6 3 4 1 7 3 36 1 8 3 37 1 9 4 18 1 10 4 5 1 11 5 19 2 12 5 6 1 13 6 38 1 14 7 6 2 15 7 39 1 16 8 7 1 17 9 4 1 18 9 8 1 19 9 40 1 20 10 9 1 21 10 12 1 22 11 10 1 23 11 12 1 24 11 41 1 25 11 42 1 26 12 15 1 27 12 13 1 28 13 8 1 29 13 43 1 30 13 44 1 31 14 8 1 32 14 33 1 33 14 45 1 34 15 14 1 35 16 10 1 36 16 15 1 37 17 15 1 38 17 46 1 39 17 47 1 40 17 48 1 41 18 49 1 42 18 50 1 43 18 51 1 44 21 31 1 45 21 22 1 46 22 23 ar 47 23 24 ar 48 23 30 1 49 24 28 1 50 25 24 ar 51 25 29 1 52 26 25 ar 53 26 52 1 54 27 22 ar 55 27 26 ar 56 27 53 1 57 28 1 am 58 28 54 1 59 29 55 1 60 30 56 1 61 31 57 1 62 32 21 2 63 33 58 1