@MOLECULE (2r,3s,4s,4ar,16s,17ar,19r,20r,21s,21ar,22as,24r,25s,26s,26ar,27as)-3,4,20,21,25,26-hexahydroxy-24-(hydroxymethyl)-2,19-dimethyl-16-pentyldocosahydro-2h,6h,17ah,22ah-tripyrano[2,3-b:2',3'-e:2'',3''-h][1,4,7,10]tetraoxacyclohenicosin-6-one 109 112 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.8582 0.9478 0.0337 C.3 1 UNL1 0.0229 2 C -0.4420 2.5789 -0.0856 C.3 1 UNL1 0.0085 3 C 1.7962 -2.2587 -0.0910 C.3 1 UNL1 0.0168 4 C 1.8053 1.9100 0.6225 C.3 1 UNL1 0.2995 5 C 3.0725 -1.4583 0.2407 C.3 1 UNL1 0.3232 6 C -1.3442 1.5027 0.5499 C.3 1 UNL1 0.2943 7 C 4.3377 1.3533 0.2307 C.3 1 UNL1 0.0676 8 C -0.3497 3.8974 0.7168 C.3 1 UNL1 0.0568 9 C 1.9804 -3.3873 -1.1138 C.3 1 UNL1 0.0692 10 C 4.5976 2.7945 0.7065 C.3 1 UNL1 0.0701 11 C -1.6256 4.2548 1.5248 C.3 1 UNL1 0.0800 12 C 3.2624 -3.2585 -1.9586 C.3 1 UNL1 0.0546 13 C 3.4329 3.7171 0.3290 C.3 1 UNL1 0.0278 14 C 3.7265 -1.7990 -2.0942 C.3 1 UNL1 0.1125 15 C -2.8061 3.3471 1.1210 C.3 1 UNL1 0.1139 16 C -2.7011 -0.3236 -0.1594 C.3 1 UNL1 0.1452 17 C 3.3347 3.9293 -1.1904 C.3 1 UNL1 -0.0477 18 C -4.1517 0.0772 0.1539 C.3 1 UNL1 -0.3299 19 C -4.9944 0.4369 -1.0718 C.3 1 UNL1 -0.2639 20 C -7.1898 1.4520 -1.8234 C.3 1 UNL1 -0.2496 21 C -6.3209 1.0646 -0.6207 C.3 1 UNL1 -0.2754 22 C 2.7680 -0.9541 -2.9098 C.3 1 UNL1 -0.4980 23 C -3.3107 3.5963 -0.2911 C.3 1 UNL1 -0.5024 24 C -8.5143 2.0613 -1.3597 C.3 1 UNL1 -0.4409 25 H 0.7298 4.8482 -0.6452 H 1 UNL1 0.3674 26 H 5.0159 0.3459 -1.3201 H 1 UNL1 0.3398 27 H 0.5114 -4.0913 -2.2626 H 1 UNL1 0.3234 28 H 3.8793 2.7275 2.5428 H 1 UNL1 0.3268 29 H -1.7813 5.9497 0.5265 H 1 UNL1 0.3421 30 H 4.6054 -3.6160 -0.5481 H 1 UNL1 0.3246 31 H 1.4879 3.2988 -1.4026 H 1 UNL1 0.3495 32 O -0.3699 -1.6726 1.3798 O.2 1 UNL1 -0.4969 33 C 0.1487 -3.3985 3.0036 C.3 1 UNL1 -0.3476 34 C -2.5438 -1.2844 -1.3479 C.3 1 UNL1 -0.3077 35 C -1.0281 -4.3537 2.7604 C.3 1 UNL1 -0.2584 36 C -3.2761 -2.6077 -1.0823 C.3 1 UNL1 -0.2662 37 C -1.7862 -6.4478 1.5360 C.3 1 UNL1 -0.2728 38 C -3.0891 -4.9015 -0.0581 C.3 1 UNL1 -0.2737 39 C -2.3130 -3.7407 -0.6967 C.3 1 UNL1 -0.2720 40 C -2.2404 -6.1734 0.0939 C.3 1 UNL1 -0.2705 41 C -0.5872 -5.5938 1.9744 C.3 1 UNL1 -0.2712 42 O -0.1583 4.9383 -0.2147 O.3 1 UNL1 -0.5998 43 O 4.9848 1.2809 -1.0256 O.3 1 UNL1 -0.5750 44 O 0.8922 -3.2317 -2.0095 O.3 1 UNL1 -0.5497 45 O 4.7596 2.7877 2.1064 O.3 1 UNL1 -0.5354 46 O -2.0058 5.5964 1.4187 O.3 1 UNL1 -0.5328 47 O 4.2808 -4.0343 -1.3746 O.3 1 UNL1 -0.5398 48 O 2.0033 4.1256 -1.6014 O.3 1 UNL1 -0.5639 49 C 0.3412 -2.5525 1.7834 C.2 1 UNL1 0.6326 50 O 2.6486 -0.2304 0.7895 O.3 1 UNL1 -0.4692 51 O 0.8330 2.0293 -0.3978 O.3 1 UNL1 -0.4699 52 O 2.2776 3.1881 0.9392 O.3 1 UNL1 -0.4564 53 O 3.9776 -1.2629 -0.8049 O.3 1 UNL1 -0.5031 54 O -2.3423 2.0332 1.3789 O.3 1 UNL1 -0.4705 55 O 1.4765 -2.9314 1.1289 O.3 1 UNL1 -0.4595 56 O -1.9472 0.8367 -0.5349 O.3 1 UNL1 -0.4541 57 H 2.6436 0.7713 -1.0482 H 1 UNL1 0.1734 58 H -0.8090 2.7957 -1.1295 H 1 UNL1 0.1905 59 H 0.9648 -1.5700 -0.4050 H 1 UNL1 0.2112 60 H 1.3494 1.5570 1.5770 H 1 UNL1 0.1591 61 H 3.6759 -1.9089 1.0634 H 1 UNL1 0.1494 62 H -0.8101 0.7837 1.2137 H 1 UNL1 0.1492 63 H 4.8332 0.6390 0.9358 H 1 UNL1 0.1584 64 H 0.5071 3.9039 1.4294 H 1 UNL1 0.1533 65 H 1.9487 -4.3817 -0.6149 H 1 UNL1 0.1541 66 H 5.5808 3.1566 0.3282 H 1 UNL1 0.1732 67 H -1.4206 4.1372 2.6182 H 1 UNL1 0.1454 68 H 3.1261 -3.7327 -2.9582 H 1 UNL1 0.1683 69 H 3.4951 4.6985 0.8673 H 1 UNL1 0.1689 70 H 4.7653 -1.7611 -2.5156 H 1 UNL1 0.1544 71 H -3.6362 3.4268 1.8620 H 1 UNL1 0.1452 72 H -2.2464 -0.7758 0.7541 H 1 UNL1 0.1365 73 H 3.8475 4.8602 -1.4983 H 1 UNL1 0.1489 74 H 3.7572 3.0824 -1.7677 H 1 UNL1 0.1477 75 H 1.7451 -0.9530 -2.4992 H 1 UNL1 0.1863 76 H 3.1007 0.0907 -2.9793 H 1 UNL1 0.1658 77 H 2.6822 -1.3316 -3.9381 H 1 UNL1 0.1673 78 H -2.5936 4.1584 -0.9047 H 1 UNL1 0.1634 79 H -3.5079 2.6461 -0.8113 H 1 UNL1 0.1840 80 H -4.2444 4.1696 -0.2879 H 1 UNL1 0.1527 81 H -0.0637 -2.7336 3.8705 H 1 UNL1 0.1784 82 H 1.0672 -3.9607 3.2677 H 1 UNL1 0.1750 83 H -4.6405 -0.7381 0.7188 H 1 UNL1 0.1321 84 H -4.1303 0.9412 0.8523 H 1 UNL1 0.1726 85 H -2.9150 -0.8058 -2.2713 H 1 UNL1 0.1484 86 H -1.4637 -1.4555 -1.5321 H 1 UNL1 0.1585 87 H -4.4371 1.1354 -1.7255 H 1 UNL1 0.1452 88 H -5.1866 -0.4621 -1.6847 H 1 UNL1 0.1319 89 H -6.6474 2.1706 -2.4659 H 1 UNL1 0.1349 90 H -7.3820 0.5649 -2.4547 H 1 UNL1 0.1311 91 H -6.8692 0.3592 0.0303 H 1 UNL1 0.1326 92 H -6.1220 1.9578 0.0021 H 1 UNL1 0.1391 93 H -1.4668 -4.6604 3.7292 H 1 UNL1 0.1429 94 H -1.8440 -3.8274 2.2201 H 1 UNL1 0.1659 95 H -9.1129 1.3363 -0.7979 H 1 UNL1 0.1392 96 H -8.3507 2.9275 -0.7094 H 1 UNL1 0.1436 97 H -9.1166 2.3978 -2.2098 H 1 UNL1 0.1377 98 H -4.0330 -2.4765 -0.2837 H 1 UNL1 0.1420 99 H -3.8527 -2.9028 -1.9793 H 1 UNL1 0.1328 100 H -2.6348 -6.3101 2.2315 H 1 UNL1 0.1402 101 H -1.5154 -7.5190 1.6231 H 1 UNL1 0.1324 102 H -3.4892 -4.5853 0.9237 H 1 UNL1 0.1384 103 H -3.9797 -5.1297 -0.6764 H 1 UNL1 0.1352 104 H -1.7648 -4.0823 -1.5921 H 1 UNL1 0.1266 105 H -1.5426 -3.3660 0.0037 H 1 UNL1 0.1479 106 H -1.3629 -6.1348 -0.5754 H 1 UNL1 0.1332 107 H -2.8346 -7.0403 -0.2578 H 1 UNL1 0.1319 108 H 0.0126 -5.2933 1.0940 H 1 UNL1 0.1449 109 H 0.0940 -6.2036 2.6000 H 1 UNL1 0.1333 @BOND 1 77 22 1 2 76 22 1 3 68 12 1 4 22 75 1 5 22 14 1 6 70 14 1 7 89 20 1 8 90 20 1 9 85 34 1 10 27 44 1 11 97 24 1 12 14 12 1 13 14 53 1 14 44 9 1 15 99 36 1 16 12 47 1 17 12 9 1 18 20 24 1 19 20 21 1 20 74 17 1 21 87 19 1 22 88 19 1 23 48 31 1 24 48 17 1 25 104 39 1 26 86 34 1 27 73 17 1 28 47 30 1 29 24 95 1 30 24 96 1 31 34 36 1 32 34 16 1 33 26 43 1 34 17 13 1 35 58 2 1 36 9 65 1 37 9 3 1 38 36 39 1 39 36 98 1 40 19 21 1 41 19 18 1 42 57 1 1 43 43 7 1 44 78 23 1 45 79 23 1 46 53 5 1 47 39 38 1 48 39 105 1 49 103 38 1 50 25 42 1 51 21 92 1 52 21 91 1 53 106 40 1 54 56 16 1 55 56 6 1 56 59 3 1 57 51 2 1 58 51 4 1 59 23 80 1 60 23 15 1 61 107 40 1 62 42 8 1 63 16 18 1 64 16 72 1 65 3 5 1 66 3 55 1 67 2 6 1 68 2 8 1 69 38 40 1 70 38 102 1 71 1 7 1 72 1 4 1 73 1 50 1 74 40 37 1 75 18 83 1 76 18 84 1 77 7 10 1 78 7 63 1 79 5 50 1 80 5 61 1 81 66 10 1 82 13 10 1 83 13 69 1 84 13 52 1 85 29 46 1 86 6 62 1 87 6 54 1 88 4 52 1 89 4 60 1 90 10 45 1 91 8 64 1 92 8 11 1 93 108 41 1 94 15 54 1 95 15 11 1 96 15 71 1 97 55 49 1 98 32 49 2 99 46 11 1 100 11 67 1 101 37 101 1 102 37 41 1 103 37 100 1 104 49 33 1 105 41 109 1 106 41 35 1 107 45 28 1 108 94 35 1 109 35 33 1 110 35 93 1 111 33 82 1 112 33 81 1