@MOLECULE 3beta-((2,6-dideoxy-4-o-(2,6-dideoxy-beta-d -ribo-hexopyranosyl)-beta-d -ribo-hexopyranosyl)oxy)-12beta,14-dihydroxy-5beta-card-20(22)-enolide 100 106 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -5.2665 0.7333 -0.0615 C.3 1 UNL1 0.2756 2 C -5.6923 -0.6823 0.4325 C.3 1 UNL1 0.0361 3 C -2.8102 0.2449 0.4413 C.3 1 UNL1 -0.1174 4 C -1.4873 0.7854 1.0433 C.3 1 UNL1 0.0711 5 C -3.9541 1.2710 0.5512 C.3 1 UNL1 -0.1865 6 C -6.6917 -1.1875 -0.6520 C.3 1 UNL1 -0.1455 7 C -4.4589 -1.6238 0.3718 C.3 1 UNL1 0.1301 8 C 5.1497 -0.3878 -0.3900 C.3 1 UNL1 0.0057 9 C 7.4335 -1.0382 -0.1201 C.3 1 UNL1 0.3435 10 C 2.7821 1.1148 -1.0487 C.3 1 UNL1 0.3480 11 C -1.1074 2.1306 0.3688 C.3 1 UNL1 -0.1047 12 C 5.1666 1.1546 -0.2939 C.3 1 UNL1 0.1191 13 C 10.1221 -0.2050 0.4300 C.3 1 UNL1 0.0297 14 C 4.0712 -0.8571 -1.3976 C.3 1 UNL1 0.1426 15 C 9.8570 -1.5944 -0.1964 C.3 1 UNL1 0.1436 16 C 8.8933 0.2539 1.2471 C.3 1 UNL1 0.1125 17 C 0.4094 0.9259 -1.2826 C.3 1 UNL1 0.1425 18 C -6.2772 -0.6669 1.8351 C.3 1 UNL1 -0.4391 19 C -1.6106 1.0014 2.5638 C.3 1 UNL1 -0.4669 20 C 3.8585 -2.3649 -1.3301 C.3 1 UNL1 -0.4657 21 C 9.0057 1.7027 1.7063 C.3 1 UNL1 -0.4739 22 H -6.1269 2.5196 0.1524 H 1 UNL1 0.3180 23 H -4.1499 -3.3939 1.2246 H 1 UNL1 0.3149 24 H 11.4551 0.3925 1.7754 H 1 UNL1 0.3266 25 H 6.4122 1.2608 -1.8053 H 1 UNL1 0.3340 26 H 10.3469 -2.4834 1.4987 H 1 UNL1 0.3381 27 O -11.4624 -1.5445 0.3530 O.2 1 UNL1 -0.4435 28 C -3.2500 -1.0620 1.1172 C.3 1 UNL1 -0.3580 29 C 3.7667 1.7064 -0.0352 C.3 1 UNL1 -0.3707 30 C 8.5632 -1.5682 -1.0091 C.3 1 UNL1 -0.3701 31 C -5.3032 0.6552 -1.6028 C.3 1 UNL1 -0.3363 32 C -6.2626 -0.4904 -1.9669 C.3 1 UNL1 -0.2640 33 C -0.3283 -0.2154 0.8215 C.3 1 UNL1 -0.2835 34 C -3.5601 2.6031 -0.1049 C.3 1 UNL1 -0.2743 35 C -8.7463 0.4463 -0.2959 C.3 1 UNL1 -0.0626 36 C -0.7070 1.9657 -1.1082 C.3 1 UNL1 -0.3149 37 C -2.2563 3.1455 0.4890 C.3 1 UNL1 -0.2838 38 C 0.0116 -0.4143 -0.6550 C.3 1 UNL1 -0.3160 39 O -6.3155 1.5873 0.3663 O.3 1 UNL1 -0.5845 40 O -4.9027 -2.8376 0.9563 O.3 1 UNL1 -0.5649 41 O 11.2233 -0.4238 1.2909 O.3 1 UNL1 -0.5669 42 O 5.5713 1.6983 -1.5379 O.3 1 UNL1 -0.5614 43 O 9.6360 -2.5507 0.8226 O.3 1 UNL1 -0.5636 44 O 6.3604 -0.8203 -0.9975 O.3 1 UNL1 -0.4311 45 O 1.5144 1.4817 -0.5740 O.3 1 UNL1 -0.4363 46 C -8.1148 -0.9253 -0.3352 C.2 1 UNL1 0.0810 47 C -10.3589 -1.1494 0.1124 C.2 1 UNL1 0.5974 48 O 2.8259 -0.3091 -1.0126 O.3 1 UNL1 -0.4863 49 O 7.7635 0.2508 0.3919 O.3 1 UNL1 -0.4872 50 O -10.1438 0.2166 -0.0495 O.3 1 UNL1 -0.4091 51 C -9.0692 -1.8409 -0.0805 C.2 1 UNL1 -0.3621 52 H -0.2146 2.5377 0.9089 H 1 UNL1 0.1478 53 H -2.6217 0.0411 -0.6417 H 1 UNL1 0.1401 54 H -4.1603 1.4574 1.6374 H 1 UNL1 0.1624 55 H -6.5611 -2.2989 -0.7563 H 1 UNL1 0.1720 56 H -4.1908 -1.8613 -0.6844 H 1 UNL1 0.1190 57 H 5.0092 -0.8509 0.6056 H 1 UNL1 0.1386 58 H 7.1532 -1.7048 0.7207 H 1 UNL1 0.1271 59 H -2.4248 -1.7979 1.1131 H 1 UNL1 0.1483 60 H -3.4980 -0.8919 2.1817 H 1 UNL1 0.1622 61 H 2.9336 1.4534 -2.0933 H 1 UNL1 0.1182 62 H 3.7694 2.8115 -0.1181 H 1 UNL1 0.1756 63 H 3.4336 1.4691 0.9933 H 1 UNL1 0.1703 64 H 8.3131 -2.5866 -1.3694 H 1 UNL1 0.1794 65 H 8.6712 -0.9370 -1.9109 H 1 UNL1 0.1717 66 H -8.9943 -2.9085 -0.0129 H 1 UNL1 0.1893 67 H 5.8947 1.5003 0.4763 H 1 UNL1 0.1419 68 H 10.4059 0.5379 -0.3428 H 1 UNL1 0.1374 69 H -5.6421 1.6109 -2.0343 H 1 UNL1 0.1482 70 H -4.2965 0.4702 -2.0116 H 1 UNL1 0.1453 71 H 4.3285 -0.5135 -2.4247 H 1 UNL1 0.1364 72 H 10.7303 -1.9328 -0.7969 H 1 UNL1 0.1351 73 H 8.7113 -0.4404 2.0991 H 1 UNL1 0.1381 74 H -5.7698 -1.2151 -2.6370 H 1 UNL1 0.1374 75 H -7.1347 -0.1158 -2.5275 H 1 UNL1 0.1449 76 H 0.5779 0.1651 1.3401 H 1 UNL1 0.1570 77 H -0.5559 -1.1855 1.2950 H 1 UNL1 0.1291 78 H -3.4448 2.4768 -1.1977 H 1 UNL1 0.1379 79 H -4.3631 3.3519 0.0332 H 1 UNL1 0.1262 80 H -8.3885 1.0764 0.5416 H 1 UNL1 0.1854 81 H -8.6801 1.0051 -1.2410 H 1 UNL1 0.1552 82 H -1.5764 1.6674 -1.7201 H 1 UNL1 0.1417 83 H -0.3646 2.9416 -1.5029 H 1 UNL1 0.1466 84 H -2.4067 3.4124 1.5523 H 1 UNL1 0.1404 85 H -1.9765 4.0891 -0.0158 H 1 UNL1 0.1356 86 H 0.6779 0.8017 -2.3541 H 1 UNL1 0.1125 87 H -7.1155 0.0355 1.9267 H 1 UNL1 0.1622 88 H -6.6386 -1.6664 2.1188 H 1 UNL1 0.1679 89 H -5.5328 -0.3655 2.5803 H 1 UNL1 0.1457 90 H -0.8360 -0.8552 -1.2073 H 1 UNL1 0.1342 91 H 0.8461 -1.1396 -0.7495 H 1 UNL1 0.1664 92 H -1.7200 0.0520 3.0971 H 1 UNL1 0.1445 93 H -0.7195 1.4972 2.9647 H 1 UNL1 0.1459 94 H -2.4734 1.6248 2.8188 H 1 UNL1 0.1477 95 H 3.1645 -2.7003 -2.1094 H 1 UNL1 0.1540 96 H 4.8078 -2.8981 -1.4617 H 1 UNL1 0.1608 97 H 3.4265 -2.6616 -0.3655 H 1 UNL1 0.1587 98 H 8.0786 2.0221 2.2049 H 1 UNL1 0.1676 99 H 9.8287 1.8451 2.4124 H 1 UNL1 0.1471 100 H 9.1480 2.3841 0.8567 H 1 UNL1 0.1640 @BOND 1 74 32 1 2 75 32 1 3 71 14 1 4 86 17 1 5 95 20 1 6 61 10 1 7 69 31 1 8 70 31 1 9 32 31 1 10 32 6 1 11 65 30 1 12 25 42 1 13 82 36 1 14 31 1 1 15 42 12 1 16 83 36 1 17 96 20 1 18 14 20 1 19 14 48 1 20 14 8 1 21 64 30 1 22 20 97 1 23 17 36 1 24 17 38 1 25 17 45 1 26 81 35 1 27 90 38 1 28 78 34 1 29 36 11 1 30 10 48 1 31 10 45 1 32 10 29 1 33 30 15 1 34 30 9 1 35 44 8 1 36 44 9 1 37 72 15 1 38 55 6 1 39 91 38 1 40 56 7 1 41 38 33 1 42 6 46 1 43 6 2 1 44 53 3 1 45 8 12 1 46 8 57 1 47 68 13 1 48 46 35 1 49 46 51 2 50 35 50 1 51 35 80 1 52 12 29 1 53 12 67 1 54 15 13 1 55 15 43 1 56 9 49 1 57 9 58 1 58 62 29 1 59 34 79 1 60 34 37 1 61 34 5 1 62 51 66 1 63 51 47 1 64 1 39 1 65 1 2 1 66 1 5 1 67 50 47 1 68 29 63 1 69 85 37 1 70 47 27 2 71 22 39 1 72 11 37 1 73 11 52 1 74 11 4 1 75 7 2 1 76 7 40 1 77 7 28 1 78 49 16 1 79 13 16 1 80 13 41 1 81 2 18 1 82 3 5 1 83 3 4 1 84 3 28 1 85 37 84 1 86 5 54 1 87 33 4 1 88 33 77 1 89 33 76 1 90 43 26 1 91 100 21 1 92 40 23 1 93 4 19 1 94 59 28 1 95 28 60 1 96 16 21 1 97 16 73 1 98 41 24 1 99 21 98 1 100 21 99 1 101 18 87 1 102 18 88 1 103 18 89 1 104 19 94 1 105 19 93 1 106 19 92 1