@MOLECULE narbonolide 83 84 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.4669 0.2644 -0.9584 O.3 1 UNL1 -0.4320 2 O 1.0836 -0.7013 0.9434 O.3 1 UNL1 -0.4672 3 O 1.6702 2.0343 0.8168 O.3 1 UNL1 -0.5714 4 O -0.4852 2.6005 -3.6321 O.2 1 UNL1 -0.4660 5 O -1.2994 1.7395 0.7552 O.3 1 UNL1 -0.4517 6 O -2.3153 -4.0987 1.1959 O.2 1 UNL1 -0.4433 7 O -2.9920 2.6043 -0.4366 O.2 1 UNL1 -0.5287 8 N 4.5611 -0.1606 0.1798 N.3 1 UNL1 -0.4156 9 C 0.2371 -0.2962 -2.2422 C.3 1 UNL1 0.1107 10 C 3.6298 0.6932 0.9705 C.3 1 UNL1 0.0058 11 C 2.4230 1.1034 0.0814 C.3 1 UNL1 0.0706 12 C 0.0016 -1.8286 -2.2549 C.3 1 UNL1 -0.1171 13 C 1.6130 -0.1648 -0.2632 C.3 1 UNL1 0.2779 14 C 3.0594 -0.0332 2.2066 C.3 1 UNL1 -0.3500 15 C -1.0006 0.4899 -2.7463 C.3 1 UNL1 -0.2192 16 C 2.0556 -1.1483 1.8701 C.3 1 UNL1 0.1766 17 C -0.4583 -2.3496 -0.8862 C.3 1 UNL1 -0.2928 18 C -1.7378 -3.1985 -0.9494 C.3 1 UNL1 -0.1922 19 C 1.2722 -2.5540 -2.7167 C.3 1 UNL1 -0.4610 20 C -0.7413 1.9873 -2.6243 C.2 1 UNL1 0.4914 21 C -2.3060 0.1043 -2.0695 C.3 1 UNL1 -0.4532 22 C 2.7085 -2.4395 1.3893 C.3 1 UNL1 -0.5071 23 C -0.7108 2.7068 -1.2891 C.3 1 UNL1 -0.2775 24 C 5.7155 -0.5956 0.9985 C.3 1 UNL1 -0.2801 25 C 5.0542 0.5557 -1.0209 C.3 1 UNL1 -0.2863 26 C -1.4499 -4.6370 -1.3665 C.3 1 UNL1 -0.4382 27 C -2.3691 -3.1638 0.4391 C.2 1 UNL1 0.4649 28 C -0.7767 4.2219 -1.4968 C.3 1 UNL1 -0.4204 29 C -1.8186 2.3503 -0.3350 C.2 1 UNL1 0.6336 30 C -2.1179 1.5647 1.9215 C.3 1 UNL1 0.1348 31 C -3.1173 0.4128 1.6869 C.3 1 UNL1 -0.1598 32 C -3.0618 -1.8997 0.7798 C.2 1 UNL1 -0.3286 33 C -2.4399 -0.8888 1.3912 C.2 1 UNL1 -0.0707 34 C -1.0739 1.2958 3.0134 C.3 1 UNL1 -0.2924 35 C -4.0326 0.2550 2.9064 C.3 1 UNL1 -0.4338 36 C -0.3828 2.5869 3.4411 C.3 1 UNL1 -0.4399 37 H -4.1087 -1.8692 0.4863 H 1 UNL1 0.1739 38 H -1.3895 -0.9553 1.6916 H 1 UNL1 0.1651 39 H 0.8350 1.6203 1.1598 H 1 UNL1 0.3593 40 H 1.1187 -0.0357 -2.8749 H 1 UNL1 0.1218 41 H 4.1361 1.6320 1.3195 H 1 UNL1 0.1306 42 H 2.7260 1.6642 -0.8273 H 1 UNL1 0.1430 43 H -0.7948 -2.0412 -3.0120 H 1 UNL1 0.1460 44 H 2.2009 -0.9331 -0.8013 H 1 UNL1 0.1417 45 H 2.5436 0.7337 2.8257 H 1 UNL1 0.1608 46 H 3.8674 -0.4348 2.8406 H 1 UNL1 0.1482 47 H -1.0950 0.2669 -3.8461 H 1 UNL1 0.1707 48 H 1.3974 -1.3526 2.7535 H 1 UNL1 0.1345 49 H -0.6314 -1.4834 -0.2044 H 1 UNL1 0.1883 50 H 0.3490 -2.9221 -0.3916 H 1 UNL1 0.1539 51 H -2.4578 -2.7438 -1.6732 H 1 UNL1 0.1526 52 H 2.1128 -2.4015 -2.0298 H 1 UNL1 0.1478 53 H 1.5895 -2.2253 -3.7118 H 1 UNL1 0.1417 54 H 1.1021 -3.6366 -2.7717 H 1 UNL1 0.1495 55 H -2.1766 -0.0298 -0.9842 H 1 UNL1 0.1752 56 H -2.7023 -0.8395 -2.4621 H 1 UNL1 0.1489 57 H -3.0887 0.8618 -2.2224 H 1 UNL1 0.1670 58 H 3.3951 -2.2608 0.5493 H 1 UNL1 0.1767 59 H 1.9503 -3.1561 1.0493 H 1 UNL1 0.1586 60 H 3.2864 -2.9170 2.1859 H 1 UNL1 0.1501 61 H 0.2916 2.4514 -0.8166 H 1 UNL1 0.2341 62 H 5.3627 -1.2812 1.7870 H 1 UNL1 0.1489 63 H 6.2728 0.2269 1.4697 H 1 UNL1 0.1214 64 H 6.4134 -1.1728 0.3702 H 1 UNL1 0.1442 65 H 4.2395 0.6187 -1.7612 H 1 UNL1 0.1467 66 H 5.8609 -0.0256 -1.4964 H 1 UNL1 0.1453 67 H 5.4331 1.5692 -0.8228 H 1 UNL1 0.1268 68 H -0.7977 -5.1393 -0.6388 H 1 UNL1 0.1594 69 H -0.9617 -4.6798 -2.3450 H 1 UNL1 0.1401 70 H -2.3708 -5.2302 -1.4199 H 1 UNL1 0.1487 71 H -1.7555 4.5305 -1.8908 H 1 UNL1 0.1653 72 H -0.0208 4.5501 -2.2257 H 1 UNL1 0.1689 73 H -0.5976 4.7679 -0.5637 H 1 UNL1 0.1496 74 H -2.6696 2.5148 2.1011 H 1 UNL1 0.1385 75 H -3.7522 0.7081 0.8039 H 1 UNL1 0.1782 76 H -0.3198 0.5689 2.6367 H 1 UNL1 0.1637 77 H -1.5550 0.8087 3.8820 H 1 UNL1 0.1516 78 H -3.4848 -0.0989 3.7875 H 1 UNL1 0.1483 79 H -4.8256 -0.4777 2.7073 H 1 UNL1 0.1539 80 H -4.5190 1.2013 3.1686 H 1 UNL1 0.1461 81 H 0.0957 3.0890 2.5879 H 1 UNL1 0.1598 82 H 0.4009 2.3933 4.1820 H 1 UNL1 0.1422 83 H -1.0876 3.2986 3.8848 H 1 UNL1 0.1424 @BOND 1 47 15 1 2 53 19 1 3 4 20 2 4 43 12 1 5 40 9 1 6 54 19 1 7 15 20 1 8 15 9 1 9 15 21 1 10 19 12 1 11 19 52 1 12 20 23 1 13 56 21 1 14 69 26 1 15 12 9 1 16 12 17 1 17 9 1 1 18 72 28 1 19 57 21 1 20 21 55 1 21 71 28 1 22 65 25 1 23 51 18 1 24 28 23 1 25 28 73 1 26 66 25 1 27 70 26 1 28 26 18 1 29 26 68 1 30 23 61 1 31 23 29 1 32 25 67 1 33 25 8 1 34 1 13 1 35 18 17 1 36 18 27 1 37 17 50 1 38 17 49 1 39 42 11 1 40 44 13 1 41 7 29 2 42 29 5 1 43 13 11 1 44 13 2 1 45 11 3 1 46 11 10 1 47 8 10 1 48 8 24 1 49 64 24 1 50 27 32 1 51 27 6 2 52 37 32 1 53 58 22 1 54 5 30 1 55 32 33 2 56 75 31 1 57 3 39 1 58 2 16 1 59 10 41 1 60 10 14 1 61 24 63 1 62 24 62 1 63 59 22 1 64 22 16 1 65 22 60 1 66 33 31 1 67 33 38 1 68 31 30 1 69 31 35 1 70 16 14 1 71 16 48 1 72 30 74 1 73 30 34 1 74 14 45 1 75 14 46 1 76 81 36 1 77 76 34 1 78 79 35 1 79 35 80 1 80 35 78 1 81 34 36 1 82 34 77 1 83 36 83 1 84 36 82 1