@MOLECULE 2-[(6-hydroxy-3,4-dioxo-5-{[(1r,2r,4as,8as)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-2-naphthalenyl]methyl}-1,5-cyclohexadien-1-yl)amino]ethanesulfonic acid 64 66 0 0 0 SMALL GASTEIGER @ATOM 1 S -7.3051 0.8250 0.3310 S.O2 1 UNL1111111111 2.4038 2 O -1.1024 1.1626 -1.4840 O.2 1 UNL1111111111 -0.5013 3 O 0.7309 -3.1356 -0.8461 O.2 1 UNL1111111111 -0.3576 4 O -1.0481 -3.4161 1.2857 O.2 1 UNL1111111111 -0.3826 5 O -7.2142 1.7862 1.6733 O.3 1 UNL1111111111 -0.8487 6 O -7.4194 -0.5279 0.7982 O.2 1 UNL1111111111 -0.8925 7 O -8.2838 1.3906 -0.5500 O.2 1 UNL1111111111 -0.8767 8 N -3.3684 0.3291 -0.5154 N.pl3 1 UNL1111111111 -0.4987 9 C 4.7004 1.0735 -0.4224 C.3 1 UNL1111111111 -0.1301 10 C 5.0431 0.0644 0.7055 C.3 1 UNL1111111111 0.0683 11 C 3.6365 0.5986 -1.4368 C.3 1 UNL1111111111 -0.1186 12 C 2.3366 0.1927 -0.6771 C.3 1 UNL1111111111 0.0925 13 C 3.7253 -0.2991 1.4230 C.3 1 UNL1111111111 -0.2875 14 C 2.6521 -0.8015 0.4533 C.3 1 UNL1111111111 -0.2844 15 C 5.9854 1.5579 -1.1098 C.3 1 UNL1111111111 -0.2800 16 C 6.0081 0.7514 1.6563 C.2 1 UNL1111111111 -0.0036 17 C 1.3455 -0.4745 -1.6760 C.3 1 UNL1111111111 -0.2885 18 C 5.7482 -1.2152 0.2274 C.3 1 UNL1111111111 -0.4502 19 C 4.1395 -0.4950 -2.3836 C.3 1 UNL1111111111 -0.4513 20 C 1.6801 1.4603 -0.0999 C.3 1 UNL1111111111 -0.4774 21 C 6.8317 2.3483 -0.1007 C.3 1 UNL1111111111 -0.2661 22 C 6.8133 1.7486 1.2674 C.2 1 UNL1111111111 -0.2169 23 C 6.0599 0.2470 3.0626 C.3 1 UNL1111111111 -0.4525 24 C 0.0604 -0.8825 -1.0484 C.2 1 UNL1111111111 -0.2255 25 C -1.0299 -0.0950 -0.9821 C.2 1 UNL1111111111 0.2120 26 C -0.0223 -2.2601 -0.5131 C.2 1 UNL1111111111 0.3571 27 C -2.3080 -0.5121 -0.3484 C.2 1 UNL1111111111 0.2837 28 C -1.1673 -2.5328 0.4743 C.2 1 UNL1111111111 0.3959 29 C -2.3341 -1.6838 0.3505 C.2 1 UNL1111111111 -0.5181 30 C -4.6843 0.0170 0.0608 C.3 1 UNL1111111111 -0.0323 31 C -5.6661 1.1392 -0.2907 C.3 1 UNL1111111111 -0.6241 32 H 4.2571 1.9702 0.0947 H 1 UNL1111111111 0.1387 33 H 3.3877 1.4866 -2.0725 H 1 UNL1111111111 0.1240 34 H 3.3516 0.5811 1.9784 H 1 UNL1111111111 0.1366 35 H 3.9132 -1.0798 2.1851 H 1 UNL1111111111 0.1433 36 H 2.9668 -1.7708 0.0161 H 1 UNL1111111111 0.1554 37 H 1.7289 -1.0246 1.0239 H 1 UNL1111111111 0.1412 38 H 5.7451 2.1878 -1.9841 H 1 UNL1111111111 0.1317 39 H 6.5659 0.7020 -1.4997 H 1 UNL1111111111 0.1429 40 H 1.8297 -1.3836 -2.1115 H 1 UNL1111111111 0.1856 41 H 1.1825 0.1973 -2.5404 H 1 UNL1111111111 0.1355 42 H 6.0836 -1.8210 1.0771 H 1 UNL1111111111 0.1446 43 H 5.0841 -1.8431 -0.3747 H 1 UNL1111111111 0.1516 44 H 6.6321 -0.9831 -0.3756 H 1 UNL1111111111 0.1469 45 H 4.0939 -1.4899 -1.9240 H 1 UNL1111111111 0.1555 46 H 3.5533 -0.5278 -3.3080 H 1 UNL1111111111 0.1370 47 H 5.1821 -0.3259 -2.6751 H 1 UNL1111111111 0.1489 48 H 2.3417 1.9577 0.6214 H 1 UNL1111111111 0.1588 49 H 1.4496 2.1949 -0.8752 H 1 UNL1111111111 0.1284 50 H 0.7602 1.2218 0.4463 H 1 UNL1111111111 0.1522 51 H 6.4623 3.3941 -0.0404 H 1 UNL1111111111 0.1419 52 H 7.8761 2.4219 -0.4672 H 1 UNL1111111111 0.1419 53 H 7.5181 2.2064 1.9592 H 1 UNL1111111111 0.1424 54 H 6.9563 0.5883 3.5974 H 1 UNL1111111111 0.1500 55 H 6.0632 -0.8512 3.1037 H 1 UNL1111111111 0.1562 56 H 5.1903 0.5962 3.6380 H 1 UNL1111111111 0.1557 57 H -3.2153 -2.0327 0.8797 H 1 UNL1111111111 0.1969 58 H -0.2129 1.4883 -1.7997 H 1 UNL1111111111 0.3595 59 H -3.2423 1.2187 -0.9717 H 1 UNL1111111111 0.3265 60 H -4.5875 -0.1101 1.1691 H 1 UNL1111111111 0.1625 61 H -5.0297 -0.9724 -0.3419 H 1 UNL1111111111 0.1711 62 H -5.7086 1.2885 -1.3921 H 1 UNL1111111111 0.1952 63 H -5.2998 2.1104 0.1133 H 1 UNL1111111111 0.1995 64 H -7.9055 1.7151 2.3409 H 1 UNL1111111111 0.3938 @BOND 1 1 5 1 2 1 6 2 3 1 7 2 4 1 31 1 5 2 25 1 6 2 58 1 7 3 26 2 8 4 28 2 9 5 64 1 10 8 27 1 11 8 30 1 12 8 59 1 13 9 10 1 14 9 11 1 15 9 15 1 16 9 32 1 17 10 13 1 18 10 16 1 19 10 18 1 20 11 12 1 21 11 19 1 22 11 33 1 23 12 14 1 24 12 17 1 25 12 20 1 26 13 14 1 27 13 34 1 28 13 35 1 29 14 36 1 30 14 37 1 31 15 21 1 32 15 38 1 33 15 39 1 34 16 22 2 35 16 23 1 36 17 24 1 37 17 40 1 38 17 41 1 39 18 42 1 40 18 43 1 41 18 44 1 42 19 45 1 43 19 46 1 44 19 47 1 45 20 48 1 46 20 49 1 47 20 50 1 48 21 22 1 49 21 51 1 50 21 52 1 51 22 53 1 52 23 54 1 53 23 55 1 54 23 56 1 55 24 25 2 56 24 26 1 57 25 27 1 58 26 28 1 59 27 29 2 60 28 29 1 61 29 57 1 62 30 31 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1