@MOLECULE ecklonialactone-e 51 53 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.3778 -1.8355 -0.3227 O.3 1 UNL1111111111 -0.3479 2 O -0.4736 1.0826 -0.0838 O.3 1 UNL1111111111 -0.4403 3 O 0.3781 2.6797 1.2524 O.2 1 UNL1111111111 -0.5244 4 C -3.5812 -1.7323 0.8626 C.3 1 UNL1111111111 -0.0036 5 C -4.7153 -0.7937 0.6036 C.3 1 UNL1111111111 0.0028 6 C -2.2624 -0.9987 0.6366 C.3 1 UNL1111111111 -0.1393 7 C -2.6721 0.2938 -0.1354 C.3 1 UNL1111111111 -0.1318 8 C -4.1609 0.5599 0.2125 C.3 1 UNL1111111111 -0.3082 9 C -1.8088 1.5041 0.2358 C.3 1 UNL1111111111 0.1229 10 C -1.3214 -1.8476 -0.1549 C.2 1 UNL1111111111 -0.1568 11 C -2.1400 2.7493 -0.5935 C.3 1 UNL1111111111 -0.3041 12 C -0.1212 -2.1937 0.3176 C.2 1 UNL1111111111 -0.1506 13 C -2.0550 2.4919 -2.0951 C.3 1 UNL1111111111 -0.4295 14 C 0.8483 -3.0527 -0.4344 C.3 1 UNL1111111111 -0.2801 15 C 0.5499 1.7612 0.4919 C.2 1 UNL1111111111 0.6136 16 C 1.8380 1.1457 0.0409 C.3 1 UNL1111111111 -0.3554 17 C 2.0404 -2.2335 -0.8195 C.2 1 UNL1111111111 -0.1540 18 C 2.9984 2.1228 0.2252 C.3 1 UNL1111111111 -0.2398 19 C 4.3098 1.5132 -0.2963 C.3 1 UNL1111111111 -0.2747 20 C 3.2431 -2.3883 -0.2606 C.2 1 UNL1111111111 -0.1620 21 C 4.4251 -1.5567 -0.6536 C.3 1 UNL1111111111 -0.2846 22 C 4.8644 0.5327 0.6858 C.2 1 UNL1111111111 -0.1585 23 C 4.9244 -0.7930 0.5328 C.2 1 UNL1111111111 -0.1604 24 H -3.5942 -2.5938 1.5142 H 1 UNL1111111111 0.1553 25 H -5.7113 -0.8586 1.0254 H 1 UNL1111111111 0.1532 26 H -1.8205 -0.7181 1.6206 H 1 UNL1111111111 0.1548 27 H -2.5820 0.0905 -1.2264 H 1 UNL1111111111 0.1671 28 H -4.2664 1.2736 1.0493 H 1 UNL1111111111 0.1519 29 H -4.6989 0.9954 -0.6484 H 1 UNL1111111111 0.1576 30 H -1.8555 1.7266 1.3299 H 1 UNL1111111111 0.1380 31 H -1.6935 -2.1694 -1.1273 H 1 UNL1111111111 0.1570 32 H -1.4391 3.5662 -0.3117 H 1 UNL1111111111 0.1619 33 H -3.1482 3.1124 -0.3222 H 1 UNL1111111111 0.1422 34 H 0.2373 -1.8580 1.2893 H 1 UNL1111111111 0.1448 35 H -1.1160 1.9892 -2.3587 H 1 UNL1111111111 0.1551 36 H -2.8798 1.8589 -2.4449 H 1 UNL1111111111 0.1421 37 H -2.0960 3.4300 -2.6645 H 1 UNL1111111111 0.1410 38 H 0.3914 -3.4897 -1.3476 H 1 UNL1111111111 0.1544 39 H 1.1367 -3.9248 0.1926 H 1 UNL1111111111 0.1499 40 H 2.0211 0.2041 0.6157 H 1 UNL1111111111 0.1927 41 H 1.7589 0.8144 -1.0167 H 1 UNL1111111111 0.1768 42 H 1.8471 -1.4943 -1.5939 H 1 UNL1111111111 0.1469 43 H 3.0940 2.3978 1.2962 H 1 UNL1111111111 0.1576 44 H 2.7851 3.0717 -0.3042 H 1 UNL1111111111 0.1455 45 H 5.0491 2.3235 -0.4703 H 1 UNL1111111111 0.1453 46 H 4.1473 1.0582 -1.2934 H 1 UNL1111111111 0.1444 47 H 3.4319 -3.1249 0.5181 H 1 UNL1111111111 0.1453 48 H 5.2353 -2.2138 -1.0417 H 1 UNL1111111111 0.1524 49 H 4.1745 -0.8808 -1.4993 H 1 UNL1111111111 0.1500 50 H 5.2395 0.9939 1.6028 H 1 UNL1111111111 0.1425 51 H 5.3498 -1.4233 1.3155 H 1 UNL1111111111 0.1410 @BOND 1 1 4 1 2 1 5 1 3 2 9 1 4 2 15 1 5 3 15 2 6 4 5 1 7 4 6 1 8 4 24 1 9 5 8 1 10 5 25 1 11 6 7 1 12 6 10 1 13 6 26 1 14 7 8 1 15 7 9 1 16 7 27 1 17 8 28 1 18 8 29 1 19 9 11 1 20 9 30 1 21 10 12 2 22 10 31 1 23 11 13 1 24 11 32 1 25 11 33 1 26 12 14 1 27 12 34 1 28 13 35 1 29 13 36 1 30 13 37 1 31 14 17 1 32 14 38 1 33 14 39 1 34 15 16 1 35 16 18 1 36 16 40 1 37 16 41 1 38 17 20 2 39 17 42 1 40 18 19 1 41 18 43 1 42 18 44 1 43 19 22 1 44 19 45 1 45 19 46 1 46 20 21 1 47 20 47 1 48 21 23 1 49 21 48 1 50 21 49 1 51 22 23 2 52 22 50 1 53 23 51 1