@MOLECULE (1s,2r,4r,5r,6s,8r,10s,11s,12r,14r,15r,19s,21r)-6-(3-furyl)-4,12,16,19-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0~1,14~.0~2,11~.0~5,10~.0~8,10~]henicos-21-yl acetate 74 80 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -2.0897 1.3849 -0.6997 C.3 1 UNL1 0.0860 2 C -2.7925 0.2318 0.0561 C.3 1 UNL1 0.0320 3 C -0.6108 1.6660 -0.4610 C.3 1 UNL1 0.0120 4 C 1.4697 0.5184 0.6716 C.3 1 UNL1 -0.0422 5 C -0.0533 0.5613 0.4627 C.3 1 UNL1 -0.2773 6 C 3.6951 0.5541 -0.4755 C.3 1 UNL1 -0.0585 7 C -2.9740 1.7772 -1.8449 C.3 1 UNL1 0.0410 8 C 2.1707 0.5784 -0.7077 C.3 1 UNL1 -0.1267 9 C -2.4179 0.4197 1.5326 C.3 1 UNL1 0.0258 10 C -4.3051 0.4787 -0.2931 C.3 1 UNL1 -0.0883 11 C 4.0788 -0.7900 0.1911 C.3 1 UNL1 0.1472 12 C 0.1726 1.6833 -1.7947 C.3 1 UNL1 0.1490 13 C 1.8050 -0.8767 1.2988 C.3 1 UNL1 0.1625 14 C 4.0849 1.7190 0.4691 C.3 1 UNL1 0.3588 15 C -5.8429 -1.4499 -1.0293 C.ar 1 UNL1 -0.0596 16 C -5.5283 -1.2495 1.1914 C.ar 1 UNL1 -0.2201 17 C -6.3655 -2.2994 0.9453 C.ar 1 UNL1 -0.0308 18 C -2.4201 -1.1584 -0.4563 C.3 1 UNL1 -0.4529 19 C -0.5128 3.0615 0.1747 C.3 1 UNL1 -0.4546 20 C 4.4885 0.7009 -1.7720 C.3 1 UNL1 -0.4534 21 C 3.8262 -3.8476 -1.8525 C.3 1 UNL1 -0.5156 22 H -2.4375 -0.7447 3.1278 H 1 UNL1 0.3282 23 H 0.1073 -0.2712 -2.1257 H 1 UNL1 0.3194 24 H 1.9286 -2.1219 -0.2327 H 1 UNL1 0.3390 25 H 5.5569 1.2784 1.7199 H 1 UNL1 0.3429 26 C -5.1808 -0.6921 -0.0988 C.ar 1 UNL1 -0.0824 27 O -0.4397 0.5183 2.8347 O.2 1 UNL1 -0.4708 28 O 5.2697 -3.1892 -0.0201 O.2 1 UNL1 -0.4923 29 C -4.2643 0.9793 -1.7700 C.3 1 UNL1 -0.3081 30 C 1.6892 1.7563 -1.5594 C.3 1 UNL1 -0.3454 31 O -2.8784 -0.7047 2.2453 O.3 1 UNL1 -0.5200 32 O -0.1552 0.5589 -2.5741 O.3 1 UNL1 -0.5546 33 O 1.2733 -1.8780 0.4521 O.3 1 UNL1 -0.6005 34 O 5.4415 1.6117 0.8016 O.3 1 UNL1 -0.5638 35 C 4.3758 -2.9619 -0.7896 C.2 1 UNL1 0.6365 36 O 3.6909 -1.7848 -0.7817 O.3 1 UNL1 -0.4986 37 C -0.8881 0.5195 1.7166 C.2 1 UNL1 0.4423 38 O -2.8658 2.6009 -0.6825 O.3 1 UNL1 -0.3845 39 C 3.3083 -1.0923 1.4744 C.3 1 UNL1 -0.3899 40 C 1.9835 1.6189 1.6065 C.3 1 UNL1 -0.0246 41 O -6.5771 -2.4424 -0.4126 O.2 1 UNL1 -0.1809 42 O 3.3922 1.6453 1.6999 O.3 1 UNL1 -0.4863 43 H 1.9120 -0.3546 -1.2795 H 1 UNL1 0.1562 44 H -0.2669 -0.4349 -0.0677 H 1 UNL1 0.2183 45 H -2.6419 2.1989 -2.7824 H 1 UNL1 0.1569 46 H -2.9048 1.3291 1.9592 H 1 UNL1 0.1517 47 H -4.6817 1.3164 0.3512 H 1 UNL1 0.1650 48 H 5.1809 -0.8508 0.3486 H 1 UNL1 0.1584 49 H -0.1730 2.5208 -2.4454 H 1 UNL1 0.1457 50 H 1.2512 -1.0290 2.2542 H 1 UNL1 0.1607 51 H -5.1452 1.5974 -2.0034 H 1 UNL1 0.1560 52 H -4.2521 0.1434 -2.4879 H 1 UNL1 0.1549 53 H 1.9584 2.7233 -1.1014 H 1 UNL1 0.1510 54 H 2.1962 1.7364 -2.5462 H 1 UNL1 0.1612 55 H 3.5000 -2.1412 1.7876 H 1 UNL1 0.1754 56 H 3.6908 -0.4668 2.3078 H 1 UNL1 0.1857 57 H 3.9613 2.7240 0.0184 H 1 UNL1 0.1282 58 H 1.6473 2.6257 1.3004 H 1 UNL1 0.1286 59 H 1.6860 1.4434 2.6629 H 1 UNL1 0.1733 60 H -5.9312 -1.4592 -2.0880 H 1 UNL1 0.1679 61 H -5.1573 -0.8897 2.1309 H 1 UNL1 0.1874 62 H -6.8831 -3.0210 1.5309 H 1 UNL1 0.1697 63 H -1.3802 -1.4520 -0.2544 H 1 UNL1 0.1540 64 H -3.0343 -1.9228 0.0512 H 1 UNL1 0.1837 65 H -2.5889 -1.2501 -1.5343 H 1 UNL1 0.1538 66 H -1.0562 3.1107 1.1262 H 1 UNL1 0.1586 67 H 0.5223 3.3675 0.3619 H 1 UNL1 0.1509 68 H -0.9608 3.8293 -0.4737 H 1 UNL1 0.1682 69 H 4.3167 1.6665 -2.2594 H 1 UNL1 0.1481 70 H 5.5704 0.6340 -1.5794 H 1 UNL1 0.1689 71 H 4.2321 -0.0878 -2.4897 H 1 UNL1 0.1573 72 H 3.3486 -3.2866 -2.6701 H 1 UNL1 0.1844 73 H 4.6252 -4.4700 -2.2890 H 1 UNL1 0.1899 74 H 3.0700 -4.5337 -1.4359 H 1 UNL1 0.1902 @BOND 1 45 7 1 2 72 21 1 3 32 23 1 4 32 12 1 5 54 30 1 6 71 20 1 7 52 29 1 8 49 12 1 9 73 21 1 10 69 20 1 11 60 15 1 12 51 29 1 13 21 74 1 14 21 35 1 15 7 29 1 16 7 1 1 17 7 38 1 18 12 30 1 19 12 3 1 20 20 70 1 21 20 6 1 22 29 10 1 23 30 53 1 24 30 8 1 25 65 18 1 26 43 8 1 27 15 41 ar 28 15 26 ar 29 35 36 1 30 35 28 2 31 36 11 1 32 8 6 1 33 8 4 1 34 1 38 1 35 1 3 1 36 1 2 1 37 6 11 1 38 6 14 1 39 68 19 1 40 3 19 1 41 3 5 1 42 18 63 1 43 18 64 1 44 18 2 1 45 41 17 ar 46 10 26 1 47 10 2 1 48 10 47 1 49 24 33 1 50 26 16 ar 51 44 5 1 52 57 14 1 53 2 9 1 54 19 67 1 55 19 66 1 56 11 48 1 57 11 39 1 58 33 13 1 59 5 4 1 60 5 37 1 61 14 34 1 62 14 42 1 63 4 13 1 64 4 40 1 65 34 25 1 66 17 16 ar 67 17 62 1 68 16 61 1 69 13 39 1 70 13 50 1 71 58 40 1 72 39 55 1 73 39 56 1 74 9 37 1 75 9 46 1 76 9 31 1 77 40 42 1 78 40 59 1 79 37 27 2 80 31 22 1