@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 -2.0239 1.3950 -0.6280 C.3 1 UNL1 0.0930 2 C -2.7435 0.2162 0.0699 C.3 1 UNL1 0.0328 3 C -0.5395 1.6431 -0.3854 C.3 1 UNL1 0.0134 4 C 1.5203 0.4515 0.7371 C.3 1 UNL1 -0.0387 5 C -0.0014 0.5098 0.5157 C.3 1 UNL1 -0.2772 6 C 3.7522 0.4832 -0.3964 C.3 1 UNL1 -0.0330 7 C -2.9001 1.8575 -1.7525 C.3 1 UNL1 0.0400 8 C 2.2291 0.5178 -0.6389 C.3 1 UNL1 -0.1084 9 C -2.3781 0.3372 1.5560 C.3 1 UNL1 0.0280 10 C -4.2521 0.4925 -0.2776 C.3 1 UNL1 -0.0892 11 C 4.1143 -0.8873 0.2448 C.3 1 UNL1 0.1293 12 C 0.2450 1.6645 -1.7195 C.3 1 UNL1 0.1453 13 C 1.8398 -0.9506 1.3552 C.3 1 UNL1 0.1603 14 C 4.1791 1.5758 0.6096 C.3 1 UNL1 0.3464 15 C -5.8614 -1.3188 -1.1367 C.ar 1 UNL1 -0.0613 16 C -5.4627 -1.3541 1.0786 C.ar 1 UNL1 -0.2215 17 C -6.3361 -2.3537 0.7594 C.ar 1 UNL1 -0.0321 18 C -2.3773 -1.1514 -0.5024 C.3 1 UNL1 -0.4515 19 C -0.4125 3.0262 0.2713 C.3 1 UNL1 -0.4567 20 C 4.5532 0.6496 -1.6849 C.3 1 UNL1 -0.4535 21 C 3.7887 -3.8992 -1.8494 C.3 1 UNL1 -0.5162 22 H -2.4073 -0.8913 3.1024 H 1 UNL1 0.3280 23 H 0.1593 -0.2818 -2.0925 H 1 UNL1 0.3169 24 H 1.9368 -2.1799 -0.1908 H 1 UNL1 0.3369 25 H 4.0459 3.5493 0.6242 H 1 UNL1 0.3339 26 C -5.1448 -0.6765 -0.1604 C.ar 1 UNL1 -0.0814 27 O -0.4150 0.4208 2.8815 O.2 1 UNL1 -0.4744 28 O 5.3226 -3.2665 -0.0822 O.2 1 UNL1 -0.4952 29 C -4.1971 1.0689 -1.7265 C.3 1 UNL1 -0.3094 30 C 1.7599 1.7030 -1.4864 C.3 1 UNL1 -0.3469 31 O -2.8277 -0.8259 2.2118 O.3 1 UNL1 -0.5227 32 O -0.1127 0.5581 -2.5142 O.3 1 UNL1 -0.5565 33 O 1.2934 -1.9426 0.5064 O.3 1 UNL1 -0.5984 34 O 4.0151 2.8204 -0.0270 O.3 1 UNL1 -0.5953 35 C 4.3904 -3.0300 -0.8019 C.2 1 UNL1 0.6367 36 O 3.7052 -1.8536 -0.7430 O.3 1 UNL1 -0.4872 37 C -0.8500 0.4417 1.7581 C.2 1 UNL1 0.4441 38 O -2.7878 2.6165 -0.5470 O.3 1 UNL1 -0.3856 39 C 3.3409 -1.1925 1.5253 C.3 1 UNL1 -0.3894 40 C 2.0374 1.5414 1.6809 C.3 1 UNL1 -0.0357 41 O -6.6000 -2.3519 -0.5968 O.2 1 UNL1 -0.1814 42 O 3.4491 1.5417 1.7990 O.3 1 UNL1 -0.4602 43 H 1.9659 -0.4084 -1.2190 H 1 UNL1 0.1485 44 H -0.2173 -0.4707 -0.0415 H 1 UNL1 0.2172 45 H -2.5606 2.3264 -2.6647 H 1 UNL1 0.1567 46 H -2.8760 1.2202 2.0231 H 1 UNL1 0.1512 47 H -4.6280 1.2972 0.4080 H 1 UNL1 0.1648 48 H 5.2131 -0.9762 0.4029 H 1 UNL1 0.1482 49 H -0.0846 2.5182 -2.3576 H 1 UNL1 0.1459 50 H 1.2875 -1.1011 2.3117 H 1 UNL1 0.1612 51 H -5.0716 1.7046 -1.9336 H 1 UNL1 0.1549 52 H -4.1849 0.2693 -2.4852 H 1 UNL1 0.1550 53 H 2.0579 2.6641 -1.0241 H 1 UNL1 0.1768 54 H 2.2713 1.6873 -2.4700 H 1 UNL1 0.1596 55 H 3.5137 -2.2484 1.8251 H 1 UNL1 0.1742 56 H 3.7350 -0.5857 2.3681 H 1 UNL1 0.1885 57 H 5.2312 1.4869 0.9636 H 1 UNL1 0.1294 58 H 1.7316 2.5527 1.3600 H 1 UNL1 0.1334 59 H 1.7181 1.3730 2.7308 H 1 UNL1 0.1690 60 H -5.9893 -1.2160 -2.1861 H 1 UNL1 0.1679 61 H -5.0532 -1.0974 2.0360 H 1 UNL1 0.1893 62 H -6.8522 -3.1190 1.2883 H 1 UNL1 0.1692 63 H -1.3416 -1.4610 -0.3030 H 1 UNL1 0.1533 64 H -3.0027 -1.9335 -0.0385 H 1 UNL1 0.1819 65 H -2.5346 -1.1902 -1.5856 H 1 UNL1 0.1543 66 H -0.9134 3.0585 1.2462 H 1 UNL1 0.1579 67 H 0.6316 3.3272 0.4151 H 1 UNL1 0.1521 68 H -0.8827 3.8071 -0.3455 H 1 UNL1 0.1701 69 H 4.4520 1.6675 -2.0900 H 1 UNL1 0.1704 70 H 5.6243 0.4778 -1.5277 H 1 UNL1 0.1500 71 H 4.2175 -0.0530 -2.4574 H 1 UNL1 0.1565 72 H 3.2146 -3.3325 -2.5987 H 1 UNL1 0.1860 73 H 4.5707 -4.4675 -2.3797 H 1 UNL1 0.1894 74 H 3.1049 -4.6370 -1.3959 H 1 UNL1 0.1913 @BOND 1 45 7 1 2 72 21 1 3 32 23 1 4 32 12 1 5 52 29 1 6 54 30 1 7 71 20 1 8 73 21 1 9 49 12 1 10 60 15 1 11 69 20 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 29 10 1 19 12 30 1 20 12 3 1 21 20 70 1 22 20 6 1 23 65 18 1 24 30 53 1 25 30 8 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 41 17 ar 38 18 63 1 39 18 64 1 40 18 2 1 41 6 11 1 42 6 14 1 43 3 19 1 44 3 5 1 45 68 19 1 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 34 14 1 53 34 25 1 54 2 9 1 55 11 48 1 56 11 39 1 57 19 67 1 58 19 66 1 59 33 13 1 60 5 4 1 61 5 37 1 62 14 57 1 63 14 42 1 64 4 13 1 65 4 40 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