@MOLECULE deoxypodorhizone 53 56 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3358 -0.1092 -0.1484 O.3 1 UNL1111111111 -0.3974 2 O 4.8926 -2.0261 0.8775 O.2 1 UNL1111111111 -0.4448 3 O -2.0392 1.1811 2.0116 O.3 1 UNL1111111111 -0.3401 4 O -2.9018 2.5179 0.2707 O.3 1 UNL1111111111 -0.3472 5 O -1.9913 -0.4637 -2.6560 O.3 1 UNL1111111111 -0.3460 6 O -1.5848 -2.4664 1.7817 O.3 1 UNL1111111111 -0.2986 7 O -3.2978 -1.2706 -0.2464 O.3 1 UNL1111111111 -0.3374 8 C 3.1290 0.8169 -0.4367 C.3 1 UNL1111111111 -0.1338 9 C 3.0242 -0.6088 0.1436 C.3 1 UNL1111111111 -0.2020 10 C 4.6316 0.9737 -0.7582 C.3 1 UNL1111111111 -0.0629 11 C 2.6601 1.8909 0.5587 C.3 1 UNL1111111111 -0.2909 12 C 2.3412 -1.6082 -0.7992 C.3 1 UNL1111111111 -0.2797 13 C 4.4628 -1.0380 0.3568 C.2 1 UNL1111111111 0.5728 14 C 1.1758 2.0834 0.4652 C.ar 1 UNL1111111111 0.0208 15 C 0.8501 -1.5149 -0.6739 C.ar 1 UNL1111111111 0.0950 16 C 0.3328 1.4543 1.4042 C.ar 1 UNL1111111111 -0.2049 17 C 0.6631 2.8832 -0.5540 C.ar 1 UNL1111111111 -0.1842 18 C 0.2390 -1.9978 0.4799 C.ar 1 UNL1111111111 -0.3041 19 C 0.0868 -0.9547 -1.6978 C.ar 1 UNL1111111111 -0.2985 20 C -1.0135 1.6746 1.2460 C.ar 1 UNL1111111111 0.1453 21 C -0.7170 3.1066 -0.7064 C.ar 1 UNL1111111111 -0.1819 22 C -1.5306 2.4836 0.2074 C.ar 1 UNL1111111111 0.1131 23 C -1.3002 -0.8959 -1.5577 C.ar 1 UNL1111111111 0.2266 24 C -1.1553 -1.9284 0.6165 C.ar 1 UNL1111111111 0.2447 25 C -1.9395 -1.3846 -0.4102 C.ar 1 UNL1111111111 -0.0471 26 C -3.2493 1.6641 1.3841 C.3 1 UNL1111111111 0.1547 27 C -2.7965 0.6907 -2.4341 C.3 1 UNL1111111111 -0.1944 28 C -2.9110 -2.1732 2.2035 C.3 1 UNL1111111111 -0.1895 29 C -4.0236 -2.1771 -1.0795 C.3 1 UNL1111111111 -0.2035 30 H 2.5233 0.9027 -1.3692 H 1 UNL1111111111 0.1670 31 H 2.4901 -0.6040 1.1263 H 1 UNL1111111111 0.1895 32 H 4.8500 0.9076 -1.8364 H 1 UNL1111111111 0.1373 33 H 5.0925 1.8826 -0.3411 H 1 UNL1111111111 0.1440 34 H 3.1737 2.8542 0.3531 H 1 UNL1111111111 0.1528 35 H 2.9683 1.6281 1.5910 H 1 UNL1111111111 0.1587 36 H 2.6704 -1.4493 -1.8454 H 1 UNL1111111111 0.1561 37 H 2.6680 -2.6462 -0.5501 H 1 UNL1111111111 0.1772 38 H 0.7234 0.8258 2.1978 H 1 UNL1111111111 0.1804 39 H 1.3427 3.3543 -1.2619 H 1 UNL1111111111 0.1569 40 H 0.8242 -2.4393 1.2847 H 1 UNL1111111111 0.1858 41 H 0.5455 -0.5665 -2.6021 H 1 UNL1111111111 0.1760 42 H -1.1060 3.7358 -1.4993 H 1 UNL1111111111 0.1709 43 H -3.7898 0.7937 0.9799 H 1 UNL1111111111 0.1506 44 H -3.7834 2.2775 2.1219 H 1 UNL1111111111 0.1428 45 H -3.4976 0.5528 -1.6050 H 1 UNL1111111111 0.1473 46 H -3.3290 0.7953 -3.3863 H 1 UNL1111111111 0.1448 47 H -2.1518 1.5566 -2.2488 H 1 UNL1111111111 0.1353 48 H -3.1058 -1.0962 2.1764 H 1 UNL1111111111 0.1428 49 H -2.9073 -2.5408 3.2381 H 1 UNL1111111111 0.1445 50 H -3.6345 -2.7222 1.5946 H 1 UNL1111111111 0.1367 51 H -3.7647 -3.2117 -0.8369 H 1 UNL1111111111 0.1314 52 H -5.0659 -1.9590 -0.8246 H 1 UNL1111111111 0.1402 53 H -3.8273 -1.9718 -2.1380 H 1 UNL1111111111 0.1468 @BOND 1 1 10 1 2 1 13 1 3 2 13 2 4 3 20 1 5 3 26 1 6 4 22 1 7 4 26 1 8 5 23 1 9 5 27 1 10 6 24 1 11 6 28 1 12 7 25 1 13 7 29 1 14 8 9 1 15 8 10 1 16 8 11 1 17 8 30 1 18 9 12 1 19 9 13 1 20 9 31 1 21 10 32 1 22 10 33 1 23 11 14 1 24 11 34 1 25 11 35 1 26 12 15 1 27 12 36 1 28 12 37 1 29 14 16 ar 30 14 17 ar 31 15 18 ar 32 15 19 ar 33 16 20 ar 34 16 38 1 35 17 21 ar 36 17 39 1 37 18 24 ar 38 18 40 1 39 19 23 ar 40 19 41 1 41 20 22 ar 42 21 22 ar 43 21 42 1 44 23 25 ar 45 24 25 ar 46 26 43 1 47 26 44 1 48 27 45 1 49 27 46 1 50 27 47 1 51 28 48 1 52 28 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1