@MOLECULE (3r,5r)-3,5-dihydroxy-7-[(1s,2s,6r,8s,8ar)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-1-naphthalenyl]heptanoic acid 54 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.7251 1.8638 -0.2549 O.2 1 UNL1111111111 -0.5121 2 C 6.7031 0.7019 -0.5637 C.2 1 UNL1111111111 0.6644 3 O 7.8602 -0.0004 -0.7022 O.3 1 UNL1111111111 -0.5668 4 C 5.5352 -0.1656 -0.8986 C.3 1 UNL1111111111 -0.3916 5 C 4.3270 0.1941 -0.0133 C.3 1 UNL1111111111 0.1948 6 O 4.5640 -0.4956 1.1953 O.3 1 UNL1111111111 -0.5850 7 C 3.0163 -0.2805 -0.6631 C.3 1 UNL1111111111 -0.4140 8 C 1.7982 0.0562 0.2138 C.3 1 UNL1111111111 0.1746 9 O 1.8964 -0.6367 1.4469 O.3 1 UNL1111111111 -0.5697 10 C 0.4995 -0.3202 -0.5093 C.3 1 UNL1111111111 -0.3457 11 C -0.7141 -0.0206 0.3778 C.3 1 UNL1111111111 -0.2772 12 C -2.0165 -0.5594 -0.2201 C.3 1 UNL1111111111 -0.1013 13 C -3.2624 -0.2829 0.6630 C.3 1 UNL1111111111 -0.1569 14 C -1.9667 -2.0944 -0.4899 C.3 1 UNL1111111111 -0.1104 15 C -1.4587 -2.8994 0.7158 C.3 1 UNL1111111111 -0.4384 16 C -3.3155 -2.6455 -0.8626 C.2 1 UNL1111111111 -0.1446 17 C -4.4580 -1.9618 -0.7190 C.2 1 UNL1111111111 -0.1911 18 C -4.4341 -0.5813 -0.2412 C.2 1 UNL1111111111 -0.0170 19 C -5.2905 0.3437 -0.6946 C.2 1 UNL1111111111 -0.2068 20 C -5.1930 1.8031 -0.3655 C.3 1 UNL1111111111 -0.0728 21 C -5.4788 2.6436 -1.6162 C.3 1 UNL1111111111 -0.4478 22 C -3.8007 2.1538 0.1934 C.3 1 UNL1111111111 -0.3479 23 C -3.4493 1.1201 1.2675 C.3 1 UNL1111111111 0.1514 24 O -2.2505 1.4610 1.9350 O.3 1 UNL1111111111 -0.5620 25 H 5.2965 -0.0629 -1.9756 H 1 UNL1111111111 0.1768 26 H 5.7936 -1.2411 -0.7402 H 1 UNL1111111111 0.2041 27 H 4.2991 1.2841 0.2234 H 1 UNL1111111111 0.1419 28 H 3.7143 -0.5887 1.6909 H 1 UNL1111111111 0.3522 29 H 2.8975 0.1844 -1.6584 H 1 UNL1111111111 0.1575 30 H 3.0657 -1.3724 -0.8343 H 1 UNL1111111111 0.1600 31 H 1.8007 1.1187 0.5497 H 1 UNL1111111111 0.1501 32 H 1.6891 -1.5863 1.3422 H 1 UNL1111111111 0.3208 33 H 0.4153 0.2386 -1.4602 H 1 UNL1111111111 0.1476 34 H 0.5239 -1.3888 -0.7920 H 1 UNL1111111111 0.1431 35 H -0.5670 -0.4091 1.4048 H 1 UNL1111111111 0.1669 36 H -0.7960 1.0804 0.5098 H 1 UNL1111111111 0.1679 37 H -2.1740 -0.0520 -1.2055 H 1 UNL1111111111 0.1357 38 H -3.2410 -1.0027 1.5216 H 1 UNL1111111111 0.1631 39 H -1.2703 -2.2601 -1.3508 H 1 UNL1111111111 0.1366 40 H -2.0974 -2.7464 1.5948 H 1 UNL1111111111 0.1531 41 H -1.4480 -3.9735 0.5006 H 1 UNL1111111111 0.1429 42 H -0.4437 -2.6046 0.9995 H 1 UNL1111111111 0.1429 43 H -3.3006 -3.6634 -1.2461 H 1 UNL1111111111 0.1431 44 H -5.4270 -2.3807 -0.9779 H 1 UNL1111111111 0.1530 45 H -6.1099 0.0782 -1.3593 H 1 UNL1111111111 0.1518 46 H -5.9647 2.0411 0.4126 H 1 UNL1111111111 0.1422 47 H -6.4907 2.4651 -1.9959 H 1 UNL1111111111 0.1450 48 H -5.3902 3.7144 -1.4045 H 1 UNL1111111111 0.1442 49 H -4.7783 2.4053 -2.4251 H 1 UNL1111111111 0.1497 50 H -3.0400 2.1395 -0.6086 H 1 UNL1111111111 0.1589 51 H -3.7903 3.1766 0.6034 H 1 UNL1111111111 0.1410 52 H -4.2524 1.0772 2.0446 H 1 UNL1111111111 0.1158 53 H -2.3390 2.3225 2.3843 H 1 UNL1111111111 0.3125 54 H 8.6691 0.5165 -0.4719 H 1 UNL1111111111 0.3536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 54 1 5 4 5 1 6 4 25 1 7 4 26 1 8 5 6 1 9 5 7 1 10 5 27 1 11 6 28 1 12 7 8 1 13 7 29 1 14 7 30 1 15 8 9 1 16 8 10 1 17 8 31 1 18 9 32 1 19 10 11 1 20 10 33 1 21 10 34 1 22 11 12 1 23 11 35 1 24 11 36 1 25 12 13 1 26 12 14 1 27 12 37 1 28 13 18 1 29 13 23 1 30 13 38 1 31 14 15 1 32 14 16 1 33 14 39 1 34 15 40 1 35 15 41 1 36 15 42 1 37 16 17 2 38 16 43 1 39 17 18 1 40 17 44 1 41 18 19 2 42 19 20 1 43 19 45 1 44 20 21 1 45 20 22 1 46 20 46 1 47 21 47 1 48 21 48 1 49 21 49 1 50 22 23 1 51 22 50 1 52 22 51 1 53 23 24 1 54 23 52 1 55 24 53 1