@MOLECULE (1r)-1,5-anhydro-2,6-dideoxy-3-o-{(2s,5s,6s)-5-[(2,6-dideoxy-beta-d-arabino-hexopyranosyl)oxy]-6-methyltetrahydro-2h-pyran-2-yl}-1-[(3r)-3,8-dihydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydro-9-tetraphenyl]-d-arabino-hexitol 94 100 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -10.1842 2.1926 0.4804 C.3 1 UNL1 0.3597 2 C -0.6059 -2.6905 -0.6189 C.3 1 UNL1 0.1375 3 C 1.8417 -2.6796 -0.1790 C.3 1 UNL1 0.0610 4 C 0.5053 -4.7950 -0.5752 C.3 1 UNL1 0.1240 5 C 1.7458 -4.1877 0.1214 C.3 1 UNL1 0.0702 6 C 3.6279 -1.1726 0.2562 C.3 1 UNL1 0.3379 7 C 6.3160 -0.3469 -0.2885 C.3 1 UNL1 0.0846 8 C 5.3565 -0.9056 -1.3770 C.3 1 UNL1 0.1376 9 C 8.2803 1.0051 -0.5089 C.3 1 UNL1 0.3424 10 C 9.8234 2.9691 0.9295 C.3 1 UNL1 0.0697 11 C 9.3964 1.6033 1.5146 C.3 1 UNL1 0.1333 12 C 9.9202 2.8918 -0.6087 C.3 1 UNL1 0.1024 13 C -5.6349 2.7308 -1.4943 C.ar 1 UNL1 -0.0354 14 C -4.0195 -2.0920 0.9838 C.ar 1 UNL1 -0.1679 15 C -6.9366 3.1935 -1.3324 C.ar 1 UNL1 -0.2167 16 C -2.8153 -2.7232 0.6128 C.ar 1 UNL1 -0.0459 17 C -11.3283 3.0223 1.0666 C.3 1 UNL1 -0.5091 18 C 0.2154 -6.1997 -0.0636 C.3 1 UNL1 -0.4610 19 C 4.6892 0.1975 -2.1916 C.3 1 UNL1 -0.4860 20 C 9.0373 1.7182 2.9900 C.3 1 UNL1 -0.4598 21 H -1.6604 0.6457 -1.8966 H 1 UNL1 0.3815 22 H -11.1963 0.5679 -0.0974 H 1 UNL1 0.3286 23 H 3.6513 -4.2784 -0.3826 H 1 UNL1 0.3418 24 H 11.4833 4.0208 1.0768 H 1 UNL1 0.3343 25 H 10.0538 4.3442 -1.9640 H 1 UNL1 0.3231 26 C -2.2662 -0.8212 -0.7608 C.ar 1 UNL1 0.3555 27 C -1.9300 -2.0961 -0.2393 C.ar 1 UNL1 -0.1294 28 O -6.0282 -0.3545 2.0350 O.2 1 UNL1 -0.3738 29 O -3.0427 1.7347 -1.6946 O.2 1 UNL1 -0.5134 30 O -8.4104 -0.6486 0.9292 O.2 1 UNL1 -0.4064 31 C -9.2080 3.0694 -0.3321 C.3 1 UNL1 -0.3445 32 C -9.4789 1.3801 1.5765 C.3 1 UNL1 -0.4618 33 C 0.5244 -1.9776 0.1382 C.3 1 UNL1 -0.3705 34 C 4.5312 -0.7734 1.4224 C.3 1 UNL1 -0.3373 35 C 5.5606 0.2303 0.9137 C.3 1 UNL1 -0.3112 36 C 8.6376 2.3226 -1.2082 C.3 1 UNL1 -0.4103 37 O -1.3557 -0.2722 -1.5777 O.3 1 UNL1 -0.4785 38 O -10.7131 1.3167 -0.4964 O.3 1 UNL1 -0.5729 39 O 2.8557 -4.8572 -0.4446 O.3 1 UNL1 -0.5681 40 O 11.1111 3.1978 1.4644 O.3 1 UNL1 -0.5572 41 O 10.0963 4.2441 -0.9947 O.3 1 UNL1 -0.5706 42 O 2.8258 -2.2174 0.7413 O.3 1 UNL1 -0.4301 43 O 6.9866 0.7111 -0.9657 O.3 1 UNL1 -0.4337 44 C -5.5473 -0.1395 0.9504 C.2 1 UNL1 0.4355 45 C -3.8299 1.1016 -1.0075 C.2 1 UNL1 0.5154 46 C -8.4086 0.5531 0.9130 C.2 1 UNL1 0.5011 47 C -6.0794 0.9419 0.0712 C.ar 1 UNL1 -0.0258 48 C -3.4687 -0.1912 -0.4255 C.ar 1 UNL1 -0.3212 49 C -5.2020 1.6053 -0.7903 C.ar 1 UNL1 -0.1695 50 C -4.3275 -0.8446 0.4808 C.ar 1 UNL1 -0.0299 51 C -7.4062 1.3519 0.1609 C.ar 1 UNL1 -0.1540 52 C -7.8330 2.5097 -0.5040 C.ar 1 UNL1 0.1098 53 O -0.6564 -4.0530 -0.2201 O.3 1 UNL1 -0.4315 54 O 4.4021 -1.7586 -0.7885 O.3 1 UNL1 -0.4920 55 O 8.1909 1.1869 0.8949 O.3 1 UNL1 -0.4772 56 H -4.9401 3.2453 -2.1664 H 1 UNL1 0.1771 57 H -4.6995 -2.5880 1.6802 H 1 UNL1 0.1821 58 H -7.2607 4.0884 -1.8617 H 1 UNL1 0.1631 59 H -9.6700 3.2362 -1.3370 H 1 UNL1 0.1903 60 H -9.1375 4.0762 0.1320 H 1 UNL1 0.1688 61 H -0.4493 -2.6461 -1.7244 H 1 UNL1 0.1423 62 H -2.5787 -3.7134 1.0168 H 1 UNL1 0.1805 63 H -9.0354 2.0448 2.3428 H 1 UNL1 0.1845 64 H -10.1928 0.7331 2.1223 H 1 UNL1 0.1802 65 H 0.5656 -0.9074 -0.1364 H 1 UNL1 0.1674 66 H 0.3345 -2.0053 1.2300 H 1 UNL1 0.1729 67 H 2.1687 -2.5070 -1.2286 H 1 UNL1 0.1498 68 H 0.6303 -4.7746 -1.6801 H 1 UNL1 0.1317 69 H 1.7546 -4.3835 1.2148 H 1 UNL1 0.1469 70 H -12.0536 2.3913 1.5929 H 1 UNL1 0.1578 71 H -10.9708 3.7771 1.7735 H 1 UNL1 0.1561 72 H -11.8798 3.5387 0.2697 H 1 UNL1 0.1659 73 H 3.0116 -0.3526 -0.1621 H 1 UNL1 0.1134 74 H -0.5952 -6.6717 -0.6301 H 1 UNL1 0.1530 75 H 1.1120 -6.8293 -0.1522 H 1 UNL1 0.1683 76 H -0.0870 -6.1873 0.9909 H 1 UNL1 0.1568 77 H 7.0391 -1.1253 0.0312 H 1 UNL1 0.1293 78 H 5.8978 -1.6200 -2.0428 H 1 UNL1 0.1414 79 H 3.9325 -0.3531 2.2509 H 1 UNL1 0.1597 80 H 5.0254 -1.6752 1.8368 H 1 UNL1 0.1681 81 H 6.2756 0.4946 1.7206 H 1 UNL1 0.1717 82 H 5.0859 1.1898 0.6319 H 1 UNL1 0.1556 83 H 8.9677 0.1605 -0.7207 H 1 UNL1 0.1077 84 H 9.1486 3.7937 1.2444 H 1 UNL1 0.1495 85 H 10.1849 0.8382 1.3395 H 1 UNL1 0.1302 86 H 10.8249 2.3283 -0.9278 H 1 UNL1 0.1316 87 H 8.7231 2.1688 -2.2975 H 1 UNL1 0.1619 88 H 7.8000 3.0424 -1.0727 H 1 UNL1 0.1895 89 H 4.2843 0.9946 -1.5589 H 1 UNL1 0.1550 90 H 5.4136 0.6721 -2.8667 H 1 UNL1 0.1623 91 H 3.8707 -0.2063 -2.7993 H 1 UNL1 0.1578 92 H 8.8115 0.7366 3.4229 H 1 UNL1 0.1558 93 H 9.8707 2.1611 3.5534 H 1 UNL1 0.1695 94 H 8.1531 2.3514 3.1390 H 1 UNL1 0.1600 @BOND 1 90 19 1 2 91 19 1 3 87 36 1 4 19 89 1 5 19 8 1 6 56 13 1 7 78 8 1 8 25 41 1 9 21 37 1 10 58 15 1 11 61 2 1 12 29 45 2 13 68 4 1 14 37 26 1 15 13 15 ar 16 13 49 ar 17 8 54 1 18 8 7 1 19 59 31 1 20 15 52 ar 21 67 3 1 22 36 88 1 23 36 12 1 24 36 9 1 25 45 49 1 26 45 48 1 27 41 12 1 28 43 9 1 29 43 7 1 30 86 12 1 31 49 47 ar 32 54 6 1 33 26 48 ar 34 26 27 ar 35 83 9 1 36 74 18 1 37 2 27 1 38 2 53 1 39 2 33 1 40 12 10 1 41 4 53 1 42 4 18 1 43 4 5 1 44 9 55 1 45 52 31 1 46 52 51 ar 47 38 22 1 48 38 1 1 49 39 23 1 50 39 5 1 51 48 50 ar 52 31 60 1 53 31 1 1 54 7 77 1 55 7 35 1 56 27 16 ar 57 3 5 1 58 3 33 1 59 3 42 1 60 73 6 1 61 75 18 1 62 65 33 1 63 18 76 1 64 47 51 ar 65 47 44 1 66 5 69 1 67 33 66 1 68 51 46 1 69 6 42 1 70 6 34 1 71 72 17 1 72 1 17 1 73 1 32 1 74 50 44 1 75 50 14 ar 76 16 14 ar 77 16 62 1 78 82 35 1 79 55 11 1 80 46 30 2 81 46 32 1 82 35 34 1 83 35 81 1 84 10 84 1 85 10 40 1 86 10 11 1 87 44 28 2 88 14 57 1 89 17 70 1 90 17 71 1 91 24 40 1 92 85 11 1 93 34 80 1 94 34 79 1 95 11 20 1 96 32 64 1 97 32 63 1 98 20 94 1 99 20 92 1 100 20 93 1