@MOLECULE junceellolide l 76 79 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.0592 -3.6243 0.9780 O.3 1 UNL1 -0.3435 2 O 0.7559 0.4033 1.3260 O.3 1 UNL1 -0.4144 3 O -3.1129 -0.9076 -1.1900 O.3 1 UNL1 -0.4412 4 O -1.1789 2.1073 0.6745 O.3 1 UNL1 -0.4470 5 O 4.1127 0.0199 -0.6451 O.3 1 UNL1 -0.4436 6 O 1.3172 -1.2697 -1.5306 O.3 1 UNL1 -0.5861 7 O 2.1553 0.8291 -2.7753 O.3 1 UNL1 -0.5604 8 O 1.4141 2.5962 0.1723 O.3 1 UNL1 -0.5917 9 O 5.4163 -1.7769 -0.6230 O.2 1 UNL1 -0.4372 10 O 1.1785 1.9282 2.8036 O.2 1 UNL1 -0.4109 11 O -4.0862 -1.0662 -3.1211 O.2 1 UNL1 -0.4407 12 O -1.2641 4.0829 1.5472 O.2 1 UNL1 -0.4242 13 C -0.6112 -1.2863 0.3622 C.3 1 UNL1 -0.1746 14 C -0.9941 -2.6516 0.9206 C.3 1 UNL1 0.1733 15 C -1.7440 -0.2508 0.6474 C.3 1 UNL1 0.0470 16 C 0.8317 -0.9073 0.8129 C.3 1 UNL1 0.0787 17 C -2.2979 -3.1878 0.3769 C.3 1 UNL1 -0.2945 18 C -3.1412 -0.8429 0.2318 C.3 1 UNL1 0.0966 19 C -0.5056 -3.1850 2.2195 C.3 1 UNL1 -0.1862 20 C 1.9228 -0.9181 -0.3265 C.3 1 UNL1 0.2297 21 C -3.4109 -2.2337 0.7997 C.3 1 UNL1 -0.3175 22 C -1.6720 1.0909 -0.1805 C.3 1 UNL1 0.1387 23 C -1.8797 0.0521 2.1454 C.3 1 UNL1 -0.4683 24 C 2.7446 0.4042 -0.4176 C.3 1 UNL1 0.0036 25 C 3.0226 -2.0107 -0.0904 C.3 1 UNL1 -0.2306 26 C -0.7939 1.0228 -1.4381 C.3 1 UNL1 -0.3249 27 C 2.4883 1.4310 -1.5358 C.3 1 UNL1 0.0746 28 C 1.3813 2.4948 -1.2181 C.3 1 UNL1 0.3283 29 C -0.0145 2.2655 -1.8318 C.3 1 UNL1 -0.3091 30 C 4.3213 -1.3246 -0.4600 C.2 1 UNL1 0.5856 31 C 2.8287 -3.2393 -0.9679 C.3 1 UNL1 -0.4140 32 C 1.8822 3.8526 -1.7579 C.3 1 UNL1 -0.4961 33 C 1.3721 0.7848 2.4887 C.2 1 UNL1 0.5906 34 C -4.2579 -0.9538 -1.9344 C.2 1 UNL1 0.6186 35 C -1.9113 3.1926 1.0637 C.2 1 UNL1 0.6091 36 C 2.1880 -0.1664 3.2976 C.3 1 UNL1 -0.5490 37 C -5.5994 -0.8285 -1.2917 C.3 1 UNL1 -0.5580 38 C -3.3964 3.2174 0.9129 C.3 1 UNL1 -0.5486 39 H 1.2940 -0.4884 -2.1651 H 1 UNL1 0.3681 40 H 2.8982 0.2472 -3.0646 H 1 UNL1 0.3351 41 H 0.5260 2.4960 0.5787 H 1 UNL1 0.3775 42 H -0.5957 -1.4409 -0.7622 H 1 UNL1 0.2157 43 H 1.1692 -1.6093 1.6108 H 1 UNL1 0.1373 44 H -2.4909 -4.2159 0.7402 H 1 UNL1 0.1547 45 H -2.2478 -3.2674 -0.7321 H 1 UNL1 0.1793 46 H -3.9379 -0.1323 0.5474 H 1 UNL1 0.1134 47 H 0.1672 -2.6318 2.8706 H 1 UNL1 0.1464 48 H -1.0675 -3.9261 2.7733 H 1 UNL1 0.1469 49 H -3.4747 -2.1798 1.9048 H 1 UNL1 0.1541 50 H -4.3916 -2.6090 0.4572 H 1 UNL1 0.1451 51 H -2.7040 1.3797 -0.5024 H 1 UNL1 0.1134 52 H -1.7905 -0.8557 2.7528 H 1 UNL1 0.1471 53 H -2.8305 0.5382 2.3936 H 1 UNL1 0.1366 54 H -1.0983 0.7484 2.4911 H 1 UNL1 0.1937 55 H 2.7850 0.9485 0.5622 H 1 UNL1 0.1921 56 H 3.0630 -2.3136 0.9803 H 1 UNL1 0.1628 57 H -1.4572 0.7188 -2.2865 H 1 UNL1 0.1651 58 H -0.0784 0.1871 -1.3545 H 1 UNL1 0.1790 59 H 3.4633 1.9706 -1.6901 H 1 UNL1 0.1551 60 H -0.6229 3.1682 -1.6356 H 1 UNL1 0.1479 61 H 0.1326 2.2307 -2.9385 H 1 UNL1 0.1655 62 H 2.7995 -2.9812 -2.0379 H 1 UNL1 0.1666 63 H 1.8692 -3.7314 -0.7496 H 1 UNL1 0.1701 64 H 3.6304 -3.9747 -0.8191 H 1 UNL1 0.1517 65 H 2.8230 4.1344 -1.2699 H 1 UNL1 0.1640 66 H 1.1692 4.6506 -1.5308 H 1 UNL1 0.1569 67 H 2.0350 3.8166 -2.8385 H 1 UNL1 0.1505 68 H 2.2987 -1.1760 2.8866 H 1 UNL1 0.1680 69 H 1.7523 -0.2578 4.3064 H 1 UNL1 0.1848 70 H 3.2033 0.2488 3.4356 H 1 UNL1 0.1989 71 H -5.6065 -0.7857 -0.2025 H 1 UNL1 0.1703 72 H -6.2401 -1.6788 -1.5821 H 1 UNL1 0.1911 73 H -6.1142 0.0708 -1.6699 H 1 UNL1 0.1888 74 H -3.8232 2.3447 0.4129 H 1 UNL1 0.1656 75 H -3.7049 4.1104 0.3423 H 1 UNL1 0.1907 76 H -3.8648 3.3009 1.9085 H 1 UNL1 0.1880 @BOND 1 11 34 2 2 40 7 1 3 61 29 1 4 67 32 1 5 7 27 1 6 57 26 1 7 39 6 1 8 62 31 1 9 34 37 1 10 34 3 1 11 29 60 1 12 29 26 1 13 29 28 1 14 32 66 1 15 32 65 1 16 32 28 1 17 59 27 1 18 73 37 1 19 72 37 1 20 27 28 1 21 27 24 1 22 6 20 1 23 26 58 1 24 26 22 1 25 37 71 1 26 28 8 1 27 3 18 1 28 31 64 1 29 31 63 1 30 31 25 1 31 42 13 1 32 45 17 1 33 5 30 1 34 5 24 1 35 9 30 2 36 51 22 1 37 30 25 1 38 24 20 1 39 24 55 1 40 20 25 1 41 20 16 1 42 22 15 1 43 22 4 1 44 25 56 1 45 8 41 1 46 18 46 1 47 18 15 1 48 18 21 1 49 75 38 1 50 13 15 1 51 13 16 1 52 13 14 1 53 17 44 1 54 17 21 1 55 17 14 1 56 74 38 1 57 50 21 1 58 15 23 1 59 4 35 1 60 21 49 1 61 16 2 1 62 16 43 1 63 38 35 1 64 38 76 1 65 14 1 1 66 14 19 1 67 1 19 1 68 35 12 2 69 2 33 1 70 23 53 1 71 23 54 1 72 23 52 1 73 19 48 1 74 19 47 1 75 33 10 2 76 33 36 1 77 68 36 1 78 36 70 1 79 36 69 1