@MOLECULE (br,dr,1s,2s,6r,8s,8ar)-8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-b,d-dihydroxy-2,6-dimethyl-1-naphthaleneheptanoic acid 71 72 0 0 0 SMALL USER_CHARGES @ATOM 1 O -2.5384 -0.1146 -0.2439 O.3 1 UNL1111111 -0.4248 2 O 1.3007 -3.0851 0.2599 O.3 1 UNL1111111 -0.5792 3 O -2.9081 -1.6098 -1.8764 O.2 1 UNL1111111 -0.5303 4 O 4.9663 -1.2504 1.1166 O.3 1 UNL1111111 -0.5628 5 O 7.4082 0.2760 -1.3233 O.3 1 UNL1111111 -0.5607 6 O 5.7895 1.5837 -0.5249 O.2 1 UNL1111111 -0.5222 7 C -1.0038 1.6961 -0.3088 C.3 1 UNL1111111 -0.1544 8 C -0.1820 0.9745 0.7845 C.3 1 UNL1111111 -0.1127 9 C -1.8297 0.7193 -1.1679 C.3 1 UNL1111111 0.1247 10 C 0.6913 2.0116 1.5391 C.3 1 UNL1111111 -0.1008 11 C -1.8681 2.7615 0.3111 C.2 1 UNL1111111 -0.0095 12 C 0.6712 -0.1647 0.2077 C.3 1 UNL1111111 -0.2766 13 C -2.8117 1.4525 -2.0844 C.3 1 UNL1111111 -0.3330 14 C -3.7319 2.4386 -1.3456 C.3 1 UNL1111111 -0.0657 15 C -3.0665 3.1036 -0.1839 C.2 1 UNL1111111 -0.1908 16 C -0.1683 3.1265 2.0517 C.2 1 UNL1111111 -0.1545 17 C -1.3291 3.4622 1.4756 C.2 1 UNL1111111 -0.1826 18 C 1.4586 -0.8869 1.3079 C.3 1 UNL1111111 -0.3418 19 C 1.8037 2.6255 0.6767 C.3 1 UNL1111111 -0.4406 20 C -5.0000 1.7357 -0.8340 C.3 1 UNL1111111 -0.4495 21 C 2.2031 -2.1241 0.7879 C.3 1 UNL1111111 0.1728 22 C -3.0640 -1.2644 -0.7315 C.2 1 UNL1111111 0.5823 23 C 3.1759 -1.8602 -0.3691 C.3 1 UNL1111111 -0.3684 24 C -3.8452 -2.0104 0.3398 C.3 1 UNL1111111 0.0334 25 C 4.2355 -0.8166 -0.0187 C.3 1 UNL1111111 0.1773 26 C -3.4375 -3.4980 0.2838 C.3 1 UNL1111111 -0.2562 27 C -3.6033 -1.4113 1.7248 C.3 1 UNL1111111 -0.4466 28 C -5.3282 -1.8819 -0.0394 C.3 1 UNL1111111 -0.4615 29 C 5.3013 -0.7256 -1.1235 C.3 1 UNL1111111 -0.3852 30 C -1.9477 -3.7258 0.5240 C.3 1 UNL1111111 -0.4462 31 C 6.1276 0.5023 -0.9308 C.2 1 UNL1111111 0.6647 32 H -0.2876 2.2074 -1.0064 H 1 UNL1111111 0.1602 33 H -0.9100 0.5420 1.5184 H 1 UNL1111111 0.1507 34 H -1.1601 0.0638 -1.7762 H 1 UNL1111111 0.1370 35 H 1.1655 1.4926 2.4100 H 1 UNL1111111 0.1349 36 H 0.0207 -0.8958 -0.3134 H 1 UNL1111111 0.1496 37 H 1.3569 0.2264 -0.5665 H 1 UNL1111111 0.1459 38 H -2.2360 1.9957 -2.8578 H 1 UNL1111111 0.1477 39 H -3.4215 0.7071 -2.6365 H 1 UNL1111111 0.1687 40 H -4.0420 3.2305 -2.0787 H 1 UNL1111111 0.1372 41 H -3.6580 3.8971 0.2711 H 1 UNL1111111 0.1452 42 H 0.2193 3.6548 2.9183 H 1 UNL1111111 0.1414 43 H -1.9349 4.2810 1.8652 H 1 UNL1111111 0.1482 44 H 0.7688 -1.1895 2.1213 H 1 UNL1111111 0.1449 45 H 2.1804 -0.1925 1.7802 H 1 UNL1111111 0.1480 46 H 2.3880 3.3561 1.2485 H 1 UNL1111111 0.1478 47 H 1.3969 3.1528 -0.1939 H 1 UNL1111111 0.1499 48 H 2.5039 1.8688 0.3092 H 1 UNL1111111 0.1462 49 H -5.6987 2.4500 -0.3845 H 1 UNL1111111 0.1411 50 H -4.7401 0.9976 -0.0623 H 1 UNL1111111 0.1575 51 H -5.5244 1.2157 -1.6419 H 1 UNL1111111 0.1428 52 H 2.7274 -2.6432 1.6268 H 1 UNL1111111 0.1209 53 H 2.6082 -1.5613 -1.2715 H 1 UNL1111111 0.1675 54 H 3.6590 -2.8245 -0.6357 H 1 UNL1111111 0.1714 55 H 3.7851 0.1815 0.1920 H 1 UNL1111111 0.1357 56 H -4.0306 -4.0641 1.0273 H 1 UNL1111111 0.1427 57 H -3.7140 -3.9125 -0.7093 H 1 UNL1111111 0.1564 58 H 0.3981 -2.9530 0.6093 H 1 UNL1111111 0.3220 59 H -4.1370 -1.9714 2.5002 H 1 UNL1111111 0.1509 60 H -2.5382 -1.4059 1.9856 H 1 UNL1111111 0.1523 61 H -3.9389 -0.3661 1.7757 H 1 UNL1111111 0.1599 62 H -5.6728 -0.8421 0.0099 H 1 UNL1111111 0.1541 63 H -5.9603 -2.4652 0.6394 H 1 UNL1111111 0.1552 64 H -5.5160 -2.2424 -1.0596 H 1 UNL1111111 0.1612 65 H 4.8392 -0.7145 -2.1314 H 1 UNL1111111 0.1847 66 H 5.9437 -1.6391 -1.0936 H 1 UNL1111111 0.2061 67 H -1.3433 -3.2285 -0.2488 H 1 UNL1111111 0.1531 68 H -1.6347 -3.3630 1.5089 H 1 UNL1111111 0.1396 69 H -1.7033 -4.7949 0.4751 H 1 UNL1111111 0.1507 70 H 4.5202 -0.9944 1.9438 H 1 UNL1111111 0.3177 71 H 8.0023 1.0569 -1.2077 H 1 UNL1111111 0.3543 @BOND 1 38 13 1 2 39 13 1 3 65 29 1 4 13 14 1 5 13 9 1 6 40 14 1 7 3 22 2 8 34 9 1 9 51 20 1 10 14 20 1 11 14 15 1 12 5 71 1 13 5 31 1 14 53 23 1 15 9 7 1 16 9 1 1 17 29 66 1 18 29 31 1 19 29 25 1 20 64 28 1 21 32 7 1 22 31 6 2 23 20 49 1 24 20 50 1 25 22 1 1 26 22 24 1 27 57 26 1 28 54 23 1 29 37 12 1 30 23 25 1 31 23 21 1 32 36 12 1 33 7 11 1 34 7 8 1 35 67 30 1 36 47 19 1 37 15 41 1 38 15 11 2 39 28 62 1 40 28 24 1 41 28 63 1 42 25 55 1 43 25 4 1 44 12 8 1 45 12 18 1 46 2 58 1 47 2 21 1 48 26 24 1 49 26 30 1 50 26 56 1 51 48 19 1 52 11 17 1 53 24 27 1 54 69 30 1 55 30 68 1 56 19 46 1 57 19 10 1 58 8 33 1 59 8 10 1 60 21 18 1 61 21 52 1 62 4 70 1 63 18 45 1 64 18 44 1 65 17 43 1 66 17 16 2 67 10 16 1 68 10 35 1 69 27 61 1 70 27 60 1 71 27 59 1 72 16 42 1