@MOLECULE (+)-nootkatone 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1801 0.9657 0.6773 O.2 1 UNL1111111111 -0.4667 2 C -0.4007 -0.4555 -0.3805 C.3 1 UNL1111111111 0.0363 3 C 0.9928 -0.7174 0.2358 C.3 1 UNL1111111111 -0.2926 4 C -1.4303 -1.2958 0.4374 C.3 1 UNL1111111111 -0.0857 5 C -0.7518 1.0156 -0.2923 C.2 1 UNL1111111111 0.1141 6 C 2.0688 0.2569 -0.2701 C.3 1 UNL1111111111 -0.1300 7 C 0.3155 2.0009 -0.6640 C.3 1 UNL1111111111 -0.3026 8 C 1.6390 1.6982 0.0430 C.3 1 UNL1111111111 -0.2630 9 C -0.4111 -0.8415 -1.8681 C.3 1 UNL1111111111 -0.4504 10 C -2.8717 -0.9166 0.0780 C.3 1 UNL1111111111 -0.4002 11 C -1.9771 1.4544 0.0341 C.2 1 UNL1111111111 -0.3794 12 C -1.2460 -2.8050 0.2591 C.3 1 UNL1111111111 -0.4516 13 C -3.1042 0.5553 0.3093 C.2 1 UNL1111111111 0.4904 14 C 3.3915 -0.0621 0.3796 C.2 1 UNL1111111111 0.0559 15 C 4.4613 -0.5159 -0.5579 C.3 1 UNL1111111111 -0.4626 16 C 3.5990 0.0439 1.6940 C.2 1 UNL1111111111 -0.3808 17 H 1.3072 -1.7551 0.0176 H 1 UNL1111111111 0.1452 18 H 0.9283 -0.6476 1.3399 H 1 UNL1111111111 0.1507 19 H -1.2709 -1.0497 1.5197 H 1 UNL1111111111 0.1424 20 H 2.1579 0.1476 -1.3794 H 1 UNL1111111111 0.1430 21 H 0.4575 1.9791 -1.7669 H 1 UNL1111111111 0.1573 22 H 0.0016 3.0401 -0.4339 H 1 UNL1111111111 0.1558 23 H 2.4210 2.4107 -0.2767 H 1 UNL1111111111 0.1411 24 H 1.5291 1.8402 1.1351 H 1 UNL1111111111 0.1505 25 H 0.2894 -0.2306 -2.4481 H 1 UNL1111111111 0.1460 26 H -0.1202 -1.8879 -2.0110 H 1 UNL1111111111 0.1514 27 H -1.4054 -0.7084 -2.3095 H 1 UNL1111111111 0.1520 28 H -3.5925 -1.5133 0.6732 H 1 UNL1111111111 0.1742 29 H -3.0995 -1.1586 -0.9789 H 1 UNL1111111111 0.1702 30 H -2.2195 2.5146 0.1018 H 1 UNL1111111111 0.1800 31 H -1.9195 -3.3621 0.9223 H 1 UNL1111111111 0.1489 32 H -1.4617 -3.1257 -0.7658 H 1 UNL1111111111 0.1476 33 H -0.2255 -3.1228 0.4982 H 1 UNL1111111111 0.1458 34 H 4.1512 -1.4127 -1.1131 H 1 UNL1111111111 0.1565 35 H 4.6994 0.2627 -1.2968 H 1 UNL1111111111 0.1567 36 H 5.3979 -0.7652 -0.0415 H 1 UNL1111111111 0.1555 37 H 4.5379 -0.1826 2.1711 H 1 UNL1111111111 0.1485 38 H 2.8480 0.3660 2.3963 H 1 UNL1111111111 0.1494 @BOND 1 1 13 2 2 2 3 1 3 2 4 1 4 2 5 1 5 2 9 1 6 3 6 1 7 3 17 1 8 3 18 1 9 4 10 1 10 4 12 1 11 4 19 1 12 5 7 1 13 5 11 2 14 6 8 1 15 6 14 1 16 6 20 1 17 7 8 1 18 7 21 1 19 7 22 1 20 8 23 1 21 8 24 1 22 9 25 1 23 9 26 1 24 9 27 1 25 10 13 1 26 10 28 1 27 10 29 1 28 11 13 1 29 11 30 1 30 12 31 1 31 12 32 1 32 12 33 1 33 14 15 1 34 14 16 2 35 15 34 1 36 15 35 1 37 15 36 1 38 16 37 1 39 16 38 1