@MOLECULE (5r)-2,4-dideoxy-1-c-{(2s,3r,4s)-4-[(2r,3s,4e,6e,9r,10s,11s,12r,13r,14e,16e)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxy-2-pentanyl}-4-methyl-5-[(1e)-1-propen-1-yl]-alpha-d-threo-pentopyranose 113 114 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 5.1658 0.7228 -1.0334 C.3 1 UNL1 0.5065 2 C 0.5150 1.9085 0.4470 C.3 1 UNL1 0.1090 3 C 4.2919 1.8817 -0.4782 C.3 1 UNL1 -0.2174 4 C 1.9916 2.3145 0.6040 C.3 1 UNL1 -0.1663 5 C 2.8540 1.3637 -0.2536 C.3 1 UNL1 0.1379 6 C -0.4740 2.8270 1.2138 C.3 1 UNL1 0.0591 7 C 5.7852 -1.4551 -0.2187 C.3 1 UNL1 0.1372 8 C 7.3691 -0.2070 -1.7135 C.3 1 UNL1 0.1694 9 C 7.2750 -1.2226 -0.5596 C.3 1 UNL1 -0.1671 10 C -4.6778 -0.9384 -1.1781 C.3 1 UNL1 -0.2103 11 C -5.0931 -2.3071 -0.5891 C.3 1 UNL1 0.1623 12 C -4.5768 -2.5425 0.8650 C.3 1 UNL1 -0.1144 13 C -5.7862 -0.1843 -1.9424 C.3 1 UNL1 0.1530 14 C -6.8177 0.4912 -0.9982 C.3 1 UNL1 -0.1483 15 C -3.4259 -1.0794 -2.0664 C.3 1 UNL1 -0.2566 16 C 4.3373 3.0734 -1.4288 C.3 1 UNL1 -0.4450 17 C 2.4360 2.2417 2.0645 C.3 1 UNL1 -0.4358 18 C 7.9508 -2.5287 -0.9729 C.3 1 UNL1 -0.4462 19 C -0.5171 5.0601 2.0047 C.3 1 UNL1 -0.1928 20 C 4.5373 -2.6401 3.2589 C.3 1 UNL1 -0.4538 21 C 1.8400 -3.1831 0.7636 C.3 1 UNL1 -0.2122 22 C -2.5278 -1.8281 3.2177 C.3 1 UNL1 -0.4371 23 C -5.2053 -1.5250 1.8172 C.3 1 UNL1 -0.4410 24 C -5.6646 1.9461 1.7484 C.3 1 UNL1 -0.4568 25 C -8.2139 0.5222 -1.6277 C.3 1 UNL1 -0.4531 26 C -3.6356 -1.9072 -3.3311 C.3 1 UNL1 -0.4336 27 H 3.6422 0.1186 -2.1422 H 1 UNL1 0.3658 28 H 2.1748 1.9481 -2.0389 H 1 UNL1 0.3205 29 H 8.9209 0.7032 -2.5547 H 1 UNL1 0.3119 30 H -6.9178 -2.2250 -1.3188 H 1 UNL1 0.3446 31 H -7.0634 -0.7264 -3.3758 H 1 UNL1 0.3165 32 O -1.1403 -0.0748 -0.4200 O.2 1 UNL1 -0.4632 33 C 6.6125 1.0860 -1.3827 C.3 1 UNL1 -0.4052 34 C -6.3978 1.9420 -0.6722 C.3 1 UNL1 -0.3137 35 O 4.6295 0.1551 -2.1925 O.3 1 UNL1 -0.6155 36 O 2.2256 1.1321 -1.5030 O.3 1 UNL1 -0.5747 37 O 8.7555 0.0822 -1.8238 O.3 1 UNL1 -0.5737 38 O -6.4958 -2.4525 -0.4605 O.3 1 UNL1 -0.5991 39 O -6.4234 -1.1478 -2.7744 O.3 1 UNL1 -0.5840 40 O 0.1612 4.1013 1.2161 O.3 1 UNL1 -0.3984 41 O 1.3561 -1.8481 0.6947 O.2 1 UNL1 -0.2828 42 C -0.3293 -0.3207 0.4295 C.2 1 UNL1 0.6011 43 C 0.0336 -1.6690 0.9656 C.2 1 UNL1 0.1220 44 C -2.2147 -2.2963 1.8378 C.2 1 UNL1 0.0152 45 C -5.2676 1.9998 0.3135 C.2 1 UNL1 0.0537 46 C 5.6237 -2.2157 1.0649 C.2 1 UNL1 -0.2395 47 C 4.6776 -1.9229 1.9611 C.2 1 UNL1 -0.0899 48 O 5.1397 -0.2105 0.0223 O.3 1 UNL1 -0.4888 49 O 0.4290 0.6122 1.0526 O.3 1 UNL1 -0.4153 50 C -1.7598 2.8942 0.4538 C.2 1 UNL1 -0.2363 51 C -2.8208 2.1302 0.7373 C.2 1 UNL1 -0.0968 52 C -0.7832 -2.5213 1.5910 C.2 1 UNL1 -0.2806 53 C -4.0019 2.1283 -0.1132 C.2 1 UNL1 -0.2354 54 C -3.0842 -2.5866 0.8610 C.2 1 UNL1 -0.1893 55 H 0.2310 1.8408 -0.6309 H 1 UNL1 0.1652 56 H 4.7157 2.1745 0.5151 H 1 UNL1 0.1688 57 H 2.0969 3.3662 0.2386 H 1 UNL1 0.1602 58 H 2.8546 0.3334 0.1894 H 1 UNL1 0.1792 59 H -0.5960 2.4761 2.2625 H 1 UNL1 0.1384 60 H 6.6400 1.7804 -2.2396 H 1 UNL1 0.1576 61 H 7.0934 1.6000 -0.5299 H 1 UNL1 0.1694 62 H 5.2540 -1.9560 -1.0620 H 1 UNL1 0.1411 63 H 7.0220 -0.6440 -2.6761 H 1 UNL1 0.1310 64 H 7.7949 -0.7950 0.3312 H 1 UNL1 0.1636 65 H 4.1486 2.7700 -2.4679 H 1 UNL1 0.1564 66 H 3.6017 3.8397 -1.1564 H 1 UNL1 0.1478 67 H 5.3196 3.5616 -1.4123 H 1 UNL1 0.1496 68 H 2.3077 1.2310 2.4746 H 1 UNL1 0.1597 69 H 3.4884 2.5185 2.1867 H 1 UNL1 0.1412 70 H 1.8453 2.9268 2.6861 H 1 UNL1 0.1548 71 H -1.7508 3.5911 -0.3829 H 1 UNL1 0.1606 72 H 6.3454 -3.0134 1.2148 H 1 UNL1 0.1502 73 H 7.4218 -3.0218 -1.7956 H 1 UNL1 0.1439 74 H 8.9782 -2.3327 -1.3157 H 1 UNL1 0.1655 75 H 8.0173 -3.2365 -0.1410 H 1 UNL1 0.1395 76 H -2.8301 1.4390 1.5815 H 1 UNL1 0.1473 77 H -0.4246 -3.4817 1.9645 H 1 UNL1 0.1693 78 H 3.9545 -1.1185 1.7993 H 1 UNL1 0.1645 79 H -1.5245 5.2450 1.6171 H 1 UNL1 0.1290 80 H -0.5561 4.7477 3.0525 H 1 UNL1 0.1195 81 H 0.1058 5.9562 1.8945 H 1 UNL1 0.1413 82 H -3.7849 2.2093 -1.1827 H 1 UNL1 0.1617 83 H -4.3826 -0.2782 -0.3167 H 1 UNL1 0.1719 84 H -4.7530 -3.1347 -1.2540 H 1 UNL1 0.1197 85 H -4.9476 -3.5631 1.1659 H 1 UNL1 0.1567 86 H -5.3317 0.5739 -2.6214 H 1 UNL1 0.1157 87 H -2.6781 -2.9466 -0.0950 H 1 UNL1 0.1558 88 H -6.8703 -0.1021 -0.0501 H 1 UNL1 0.1708 89 H -6.1377 2.4765 -1.6075 H 1 UNL1 0.1468 90 H -7.2720 2.4934 -0.2668 H 1 UNL1 0.1514 91 H 4.7680 -1.9649 4.0975 H 1 UNL1 0.1569 92 H 3.5101 -2.9989 3.4117 H 1 UNL1 0.1499 93 H 5.2063 -3.5049 3.3491 H 1 UNL1 0.1460 94 H 1.8435 -3.5426 1.7962 H 1 UNL1 0.1283 95 H 1.2678 -3.8468 0.1093 H 1 UNL1 0.1367 96 H 2.8716 -3.0673 0.3947 H 1 UNL1 0.1665 97 H -3.0549 -0.0690 -2.3329 H 1 UNL1 0.1432 98 H -2.5987 -1.5154 -1.4670 H 1 UNL1 0.1571 99 H -1.6413 -1.8125 3.8658 H 1 UNL1 0.1470 100 H -2.9357 -0.8066 3.2081 H 1 UNL1 0.1574 101 H -3.2688 -2.4786 3.7037 H 1 UNL1 0.1546 102 H -6.2705 -1.3868 1.5771 H 1 UNL1 0.1604 103 H -5.1569 -1.8601 2.8567 H 1 UNL1 0.1362 104 H -4.7147 -0.5491 1.7434 H 1 UNL1 0.1449 105 H -4.8355 1.6637 2.4117 H 1 UNL1 0.1551 106 H -6.0203 2.9309 2.0873 H 1 UNL1 0.1575 107 H -6.4808 1.2296 1.9226 H 1 UNL1 0.1590 108 H -8.5932 -0.4923 -1.8080 H 1 UNL1 0.1534 109 H -8.9365 1.0047 -0.9576 H 1 UNL1 0.1481 110 H -8.2273 1.0735 -2.5729 H 1 UNL1 0.1383 111 H -4.4558 -1.5110 -3.9415 H 1 UNL1 0.1503 112 H -2.7309 -1.9155 -3.9479 H 1 UNL1 0.1342 113 H -3.8903 -2.9472 -3.1002 H 1 UNL1 0.1381 @BOND 1 112 26 1 2 111 26 1 3 31 39 1 4 26 113 1 5 26 15 1 6 39 13 1 7 63 8 1 8 86 13 1 9 110 25 1 10 29 37 1 11 65 16 1 12 97 15 1 13 60 33 1 14 35 27 1 15 35 1 1 16 15 98 1 17 15 10 1 18 28 36 1 19 13 10 1 20 13 14 1 21 37 8 1 22 108 25 1 23 73 18 1 24 8 33 1 25 8 9 1 26 25 14 1 27 25 109 1 28 89 34 1 29 36 5 1 30 16 67 1 31 16 66 1 32 16 3 1 33 33 1 1 34 33 61 1 35 30 38 1 36 74 18 1 37 84 11 1 38 82 53 1 39 10 11 1 40 10 83 1 41 62 7 1 42 1 3 1 43 1 48 1 44 14 34 1 45 14 88 1 46 18 9 1 47 18 75 1 48 34 90 1 49 34 45 1 50 55 2 1 51 11 38 1 52 11 12 1 53 9 7 1 54 9 64 1 55 3 5 1 56 3 56 1 57 32 42 2 58 71 50 1 59 5 58 1 60 5 4 1 61 7 48 1 62 7 46 1 63 53 45 2 64 53 51 1 65 87 54 1 66 95 21 1 67 57 4 1 68 45 24 1 69 96 21 1 70 42 43 1 71 42 49 1 72 2 4 1 73 2 49 1 74 2 6 1 75 50 51 2 76 50 6 1 77 4 17 1 78 41 21 1 79 41 43 1 80 51 76 1 81 21 94 1 82 54 12 1 83 54 44 2 84 12 85 1 85 12 23 1 86 43 52 2 87 46 72 1 88 46 47 2 89 6 40 1 90 6 59 1 91 40 19 1 92 102 23 1 93 52 44 1 94 52 77 1 95 79 19 1 96 104 23 1 97 24 107 1 98 24 106 1 99 24 105 1 100 78 47 1 101 23 103 1 102 44 22 1 103 81 19 1 104 47 20 1 105 19 80 1 106 17 69 1 107 17 68 1 108 17 70 1 109 100 22 1 110 22 101 1 111 22 99 1 112 20 93 1 113 20 92 1 114 20 91 1