@MOLECULE (3e,6r)-9-[(2s,3r,6e)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl]-2,3,6-trimethyl-3-nonen-5-one 61 61 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6629 -1.7884 0.0551 O.3 1 UNL1111111111 -0.4250 2 O -1.2878 -1.1084 2.6924 O.3 1 UNL1111111111 -0.5571 3 O 3.9810 -0.5503 -1.8196 O.2 1 UNL1111111111 -0.4781 4 O -6.2933 1.5905 -1.7669 O.3 1 UNL1111111111 -0.5448 5 C -0.8558 -0.6582 0.3543 C.3 1 UNL1111111111 0.2397 6 C -1.3464 -0.0873 1.7200 C.3 1 UNL1111111111 0.0997 7 C 0.5386 -1.2901 0.5672 C.3 1 UNL1111111111 -0.3074 8 C -2.7610 0.5080 1.7114 C.3 1 UNL1111111111 -0.3092 9 C 1.1007 -1.9011 -0.7179 C.3 1 UNL1111111111 -0.2675 10 C -0.8333 0.4182 -0.7221 C.3 1 UNL1111111111 -0.5072 11 C -3.8250 -0.4873 1.2290 C.3 1 UNL1111111111 -0.2709 12 C 2.4090 -2.6654 -0.4753 C.3 1 UNL1111111111 -0.2655 13 C -2.7842 -1.6151 -0.7806 C.3 1 UNL1111111111 -0.0440 14 C -3.7820 -0.6232 -0.2578 C.2 1 UNL1111111111 -0.0276 15 C 3.5068 -1.7943 0.1582 C.3 1 UNL1111111111 -0.1883 16 C -4.5591 0.0691 -1.0978 C.2 1 UNL1111111111 -0.2691 17 C 4.8491 -2.5263 0.1636 C.3 1 UNL1111111111 -0.4405 18 C 3.6581 -0.5146 -0.6551 C.2 1 UNL1111111111 0.4885 19 C -5.5751 1.0720 -0.6637 C.3 1 UNL1111111111 0.0086 20 C 3.3850 0.7408 0.0612 C.2 1 UNL1111111111 -0.3993 21 C 2.8109 1.8192 -0.4949 C.2 1 UNL1111111111 0.1499 22 C 2.5457 3.0705 0.3138 C.3 1 UNL1111111111 -0.1006 23 C 2.3943 1.8897 -1.9209 C.3 1 UNL1111111111 -0.4803 24 C 1.5307 2.7751 1.4250 C.3 1 UNL1111111111 -0.4403 25 C 3.8575 3.6048 0.9014 C.3 1 UNL1111111111 -0.4470 26 H -0.6154 0.6599 2.1068 H 1 UNL1111111111 0.1365 27 H 1.2261 -0.5196 0.9642 H 1 UNL1111111111 0.1499 28 H 0.4689 -2.0703 1.3529 H 1 UNL1111111111 0.1640 29 H -3.0042 0.8227 2.7480 H 1 UNL1111111111 0.1543 30 H -2.7859 1.4273 1.0991 H 1 UNL1111111111 0.1454 31 H 1.2671 -1.1138 -1.4784 H 1 UNL1111111111 0.1395 32 H 0.3501 -2.5896 -1.1569 H 1 UNL1111111111 0.1505 33 H -0.0525 1.1628 -0.5206 H 1 UNL1111111111 0.1607 34 H -1.7896 0.9488 -0.8028 H 1 UNL1111111111 0.1619 35 H -0.6166 -0.0100 -1.7092 H 1 UNL1111111111 0.1641 36 H -3.6639 -1.4743 1.7141 H 1 UNL1111111111 0.1585 37 H -4.8261 -0.1611 1.5758 H 1 UNL1111111111 0.1421 38 H 2.2201 -3.5426 0.1712 H 1 UNL1111111111 0.1410 39 H 2.7734 -3.0691 -1.4421 H 1 UNL1111111111 0.1504 40 H -2.4383 -1.3772 -1.8044 H 1 UNL1111111111 0.1316 41 H -3.2112 -2.6432 -0.7836 H 1 UNL1111111111 0.1501 42 H 3.2157 -1.5550 1.2086 H 1 UNL1111111111 0.1500 43 H -1.6994 -1.9281 2.3382 H 1 UNL1111111111 0.3282 44 H -4.4793 -0.0426 -2.1793 H 1 UNL1111111111 0.1634 45 H 5.2009 -2.7170 -0.8605 H 1 UNL1111111111 0.1618 46 H 4.7755 -3.4927 0.6738 H 1 UNL1111111111 0.1465 47 H 5.6255 -1.9409 0.6688 H 1 UNL1111111111 0.1437 48 H -6.2992 0.6617 0.0673 H 1 UNL1111111111 0.1235 49 H -5.1042 1.9828 -0.2366 H 1 UNL1111111111 0.1506 50 H 3.6861 0.7413 1.1078 H 1 UNL1111111111 0.1694 51 H 2.1174 3.8647 -0.3497 H 1 UNL1111111111 0.1399 52 H 1.4606 2.4460 -2.0679 H 1 UNL1111111111 0.1538 53 H 3.1764 2.3854 -2.5213 H 1 UNL1111111111 0.1753 54 H 2.2650 0.8957 -2.3813 H 1 UNL1111111111 0.1814 55 H 0.5737 2.4369 1.0119 H 1 UNL1111111111 0.1428 56 H 1.8921 1.9979 2.1089 H 1 UNL1111111111 0.1525 57 H 1.3325 3.6703 2.0249 H 1 UNL1111111111 0.1455 58 H 3.7071 4.5713 1.3935 H 1 UNL1111111111 0.1429 59 H 4.2794 2.9199 1.6457 H 1 UNL1111111111 0.1507 60 H 4.6149 3.7451 0.1210 H 1 UNL1111111111 0.1498 61 H -6.7503 0.8751 -2.2501 H 1 UNL1111111111 0.3113 @BOND 1 1 5 1 2 1 13 1 3 2 6 1 4 2 43 1 5 3 18 2 6 4 19 1 7 4 61 1 8 5 6 1 9 5 7 1 10 5 10 1 11 6 8 1 12 6 26 1 13 7 9 1 14 7 27 1 15 7 28 1 16 8 11 1 17 8 29 1 18 8 30 1 19 9 12 1 20 9 31 1 21 9 32 1 22 10 33 1 23 10 34 1 24 10 35 1 25 11 14 1 26 11 36 1 27 11 37 1 28 12 15 1 29 12 38 1 30 12 39 1 31 13 14 1 32 13 40 1 33 13 41 1 34 14 16 2 35 15 17 1 36 15 18 1 37 15 42 1 38 16 19 1 39 16 44 1 40 17 45 1 41 17 46 1 42 17 47 1 43 18 20 1 44 19 48 1 45 19 49 1 46 20 21 2 47 20 50 1 48 21 22 1 49 21 23 1 50 22 24 1 51 22 25 1 52 22 51 1 53 23 52 1 54 23 53 1 55 23 54 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 58 1 60 25 59 1 61 25 60 1