@MOLECULE decumbenone a 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0427 -2.3592 0.4136 O.3 1 UNL1111 -0.5764 2 O 1.3690 1.4769 1.7041 O.3 1 UNL1111 -0.5627 3 O -1.4923 1.3235 -0.9620 O.2 1 UNL1111 -0.5135 4 O -3.9156 2.4281 -0.4949 O.3 1 UNL1111 -0.5620 5 C -0.5816 -0.4221 0.3704 C.3 1 UNL1111 -0.0890 6 C 0.7641 0.0655 -0.2181 C.3 1 UNL1111 -0.1857 7 C -0.9085 -1.8241 -0.2509 C.3 1 UNL1111 0.3165 8 C 1.1978 1.4544 0.3083 C.3 1 UNL1111 0.1660 9 C 1.8767 -0.9279 -0.0428 C.2 1 UNL1111 -0.0377 10 C 2.5121 1.8574 -0.3773 C.3 1 UNL1111 -0.3414 11 C 3.6360 0.8700 -0.0204 C.3 1 UNL1111 -0.0821 12 C -0.5359 -0.5154 1.8933 C.3 1 UNL1111 -0.4541 13 C -1.6916 0.5376 -0.0619 C.2 1 UNL1111 0.5070 14 C 0.2511 -2.7664 -0.1044 C.2 1 UNL1111 -0.2294 15 C 3.1645 -0.5512 0.0164 C.2 1 UNL1111 -0.1840 16 C 1.5159 -2.3422 -0.0124 C.2 1 UNL1111 -0.1407 17 C -1.3556 -1.7436 -1.7129 C.3 1 UNL1111 -0.4730 18 C -3.0153 0.4837 0.6439 C.3 1 UNL1111 -0.4406 19 C 4.7927 1.0072 -1.0195 C.3 1 UNL1111 -0.4472 20 C -4.1398 1.0646 -0.2244 C.3 1 UNL1111 0.0339 21 H 0.6089 0.1908 -1.3313 H 1 UNL1111 0.1806 22 H 0.4002 2.2189 0.1574 H 1 UNL1111 0.1585 23 H 2.7949 2.8797 -0.0626 H 1 UNL1111 0.1562 24 H 2.3638 1.9048 -1.4717 H 1 UNL1111 0.1553 25 H 4.0199 1.1310 1.0028 H 1 UNL1111 0.1448 26 H 0.3370 -1.0903 2.2271 H 1 UNL1111 0.1562 27 H -0.4494 0.4827 2.3545 H 1 UNL1111 0.1825 28 H -1.4286 -0.9853 2.3183 H 1 UNL1111 0.1451 29 H -0.0171 -3.8206 -0.0977 H 1 UNL1111 0.1615 30 H 3.9645 -1.2857 0.1047 H 1 UNL1111 0.1488 31 H 2.3424 -3.0495 0.0825 H 1 UNL1111 0.1527 32 H -2.3654 -1.3164 -1.7918 H 1 UNL1111 0.1695 33 H -0.6791 -1.1290 -2.3168 H 1 UNL1111 0.1643 34 H -1.4018 -2.7419 -2.1655 H 1 UNL1111 0.1627 35 H -2.9404 1.0629 1.5905 H 1 UNL1111 0.1879 36 H -3.2675 -0.5582 0.9386 H 1 UNL1111 0.1932 37 H 5.1328 2.0464 -1.0908 H 1 UNL1111 0.1483 38 H 5.6543 0.3992 -0.7237 H 1 UNL1111 0.1433 39 H 4.4934 0.6872 -2.0242 H 1 UNL1111 0.1509 40 H -1.8016 -2.7483 1.2766 H 1 UNL1111 0.3219 41 H 1.9826 0.7751 1.9987 H 1 UNL1111 0.3189 42 H -4.2374 0.5202 -1.1814 H 1 UNL1111 0.1158 43 H -5.1096 1.0613 0.3065 H 1 UNL1111 0.1343 44 H -3.0245 2.5308 -0.9071 H 1 UNL1111 0.3430 @BOND 1 1 7 1 2 1 40 1 3 2 8 1 4 2 41 1 5 3 13 2 6 4 20 1 7 4 44 1 8 5 6 1 9 5 7 1 10 5 12 1 11 5 13 1 12 6 8 1 13 6 9 1 14 6 21 1 15 7 14 1 16 7 17 1 17 8 10 1 18 8 22 1 19 9 15 2 20 9 16 1 21 10 11 1 22 10 23 1 23 10 24 1 24 11 15 1 25 11 19 1 26 11 25 1 27 12 26 1 28 12 27 1 29 12 28 1 30 13 18 1 31 14 16 2 32 14 29 1 33 15 30 1 34 16 31 1 35 17 32 1 36 17 33 1 37 17 34 1 38 18 20 1 39 18 35 1 40 18 36 1 41 19 37 1 42 19 38 1 43 19 39 1 44 20 42 1 45 20 43 1