@MOLECULE deoxyxeniolide b 50 51 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5128 2.2090 0.2669 O.3 1 UNL1111111111 -0.3951 2 O 3.3845 0.5894 1.4020 O.2 1 UNL1111111111 -0.4600 3 C 0.3203 0.5289 -0.7276 C.3 1 UNL1111111111 -0.1131 4 C 1.4137 -0.0479 0.2037 C.3 1 UNL1111111111 -0.2485 5 C 0.4810 0.0266 -2.1839 C.3 1 UNL1111111111 -0.2678 6 C 0.3016 2.0240 -0.7184 C.2 1 UNL1111111111 -0.0905 7 C 0.8049 -0.6610 1.4504 C.2 1 UNL1111111111 0.0630 8 C -0.2170 -1.3287 -2.4334 C.3 1 UNL1111111111 -0.2933 9 C 2.4865 0.9088 0.6638 C.2 1 UNL1111111111 0.5938 10 C 1.6531 2.6556 -0.7667 C.3 1 UNL1111111111 -0.0325 11 C 1.0882 -2.1197 1.6757 C.3 1 UNL1111111111 -0.2779 12 C 0.2085 -2.3212 -1.3902 C.2 1 UNL1111111111 0.0224 13 C 0.0231 -3.0312 1.0176 C.3 1 UNL1111111111 -0.2520 14 C -0.8110 2.7678 -0.7081 C.2 1 UNL1111111111 -0.1427 15 C -0.4683 -2.3905 -0.2351 C.2 1 UNL1111111111 -0.2151 16 C 0.0810 0.0617 2.3071 C.2 1 UNL1111111111 -0.3608 17 C -2.2033 2.2163 -0.7407 C.3 1 UNL1111111111 -0.2736 18 C 1.4342 -3.1068 -1.7088 C.3 1 UNL1111111111 -0.4487 19 C -2.5279 1.5030 0.5331 C.2 1 UNL1111111111 -0.2206 20 C -3.1899 0.3413 0.6151 C.2 1 UNL1111111111 0.0456 21 C -3.4358 -0.3117 1.9364 C.3 1 UNL1111111111 -0.4538 22 C -3.7311 -0.3958 -0.5647 C.3 1 UNL1111111111 -0.4592 23 H -0.6715 0.1545 -0.3460 H 1 UNL1111111111 0.1833 24 H 1.9558 -0.8567 -0.3663 H 1 UNL1111111111 0.1924 25 H 1.5511 -0.0503 -2.4442 H 1 UNL1111111111 0.1421 26 H 0.0545 0.7747 -2.8800 H 1 UNL1111111111 0.1427 27 H 0.0244 -1.6869 -3.4527 H 1 UNL1111111111 0.1462 28 H -1.3159 -1.1912 -2.4271 H 1 UNL1111111111 0.1405 29 H 2.1641 2.4482 -1.7292 H 1 UNL1111111111 0.1369 30 H 1.6428 3.7510 -0.5897 H 1 UNL1111111111 0.1529 31 H 2.0944 -2.3777 1.2873 H 1 UNL1111111111 0.1517 32 H 1.1367 -2.3383 2.7620 H 1 UNL1111111111 0.1523 33 H -0.8138 -3.1928 1.7249 H 1 UNL1111111111 0.1374 34 H 0.4493 -4.0346 0.8296 H 1 UNL1111111111 0.1417 35 H -0.7587 3.8565 -0.6851 H 1 UNL1111111111 0.1474 36 H -1.4098 -1.8523 -0.1110 H 1 UNL1111111111 0.1491 37 H -0.1276 1.1118 2.1707 H 1 UNL1111111111 0.1557 38 H -0.3558 -0.3384 3.2068 H 1 UNL1111111111 0.1521 39 H -2.3221 1.5527 -1.6254 H 1 UNL1111111111 0.1528 40 H -2.9451 3.0308 -0.8974 H 1 UNL1111111111 0.1510 41 H 2.1956 -2.5000 -2.2177 H 1 UNL1111111111 0.1524 42 H 1.1872 -3.9441 -2.3791 H 1 UNL1111111111 0.1545 43 H 1.9074 -3.5402 -0.8175 H 1 UNL1111111111 0.1561 44 H -2.1697 2.0107 1.4284 H 1 UNL1111111111 0.1566 45 H -3.1837 0.3380 2.7851 H 1 UNL1111111111 0.1544 46 H -4.4870 -0.6060 2.0542 H 1 UNL1111111111 0.1531 47 H -2.8231 -1.2209 2.0383 H 1 UNL1111111111 0.1602 48 H -4.6758 0.0550 -0.9038 H 1 UNL1111111111 0.1600 49 H -3.9394 -1.4508 -0.3413 H 1 UNL1111111111 0.1546 50 H -3.0402 -0.3816 -1.4193 H 1 UNL1111111111 0.1504 @BOND 1 1 9 1 2 1 10 1 3 2 9 2 4 3 4 1 5 3 5 1 6 3 6 1 7 3 23 1 8 4 7 1 9 4 9 1 10 4 24 1 11 5 8 1 12 5 25 1 13 5 26 1 14 6 10 1 15 6 14 2 16 7 11 1 17 7 16 2 18 8 12 1 19 8 27 1 20 8 28 1 21 10 29 1 22 10 30 1 23 11 13 1 24 11 31 1 25 11 32 1 26 12 15 2 27 12 18 1 28 13 15 1 29 13 33 1 30 13 34 1 31 14 17 1 32 14 35 1 33 15 36 1 34 16 37 1 35 16 38 1 36 17 19 1 37 17 39 1 38 17 40 1 39 18 41 1 40 18 42 1 41 18 43 1 42 19 20 2 43 19 44 1 44 20 21 1 45 20 22 1 46 21 45 1 47 21 46 1 48 21 47 1 49 22 48 1 50 22 49 1 51 22 50 1