@MOLECULE (3beta,5alpha,17beta)-20-hydroxy-6-oxocevan-3-yl beta-d-glucopyranoside 95 101 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -3.7052 0.6625 0.5261 C.3 1 UNL1 0.1479 2 C -1.5675 1.8982 0.8662 C.3 1 UNL1 -0.2386 3 C 1.3299 2.1586 0.5129 C.3 1 UNL1 -0.1200 4 C 2.8144 1.9013 0.8860 C.3 1 UNL1 -0.1143 5 C 4.8415 0.7105 -0.9029 C.3 1 UNL1 -0.1682 6 C 6.1328 0.0752 -1.4750 C.3 1 UNL1 0.2937 7 C 7.1417 -0.3080 -0.3442 C.3 1 UNL1 -0.0236 8 C 8.5605 -2.5144 1.0268 C.3 1 UNL1 -0.0839 9 C 4.2272 -0.2302 0.1398 C.3 1 UNL1 -0.1339 10 C 2.9742 0.3469 0.8136 C.3 1 UNL1 -0.1183 11 C 0.6236 0.7946 0.6909 C.3 1 UNL1 -0.1559 12 C -0.7772 0.8310 0.0486 C.3 1 UNL1 0.0886 13 C -6.0311 0.1225 0.3094 C.3 1 UNL1 0.2783 14 C -7.1995 0.5802 -0.5960 C.3 1 UNL1 0.0328 15 C -8.4073 -0.3530 -0.4299 C.3 1 UNL1 0.0681 16 C -7.9785 -1.8248 -0.5834 C.3 1 UNL1 0.0737 17 C -6.7988 -2.1294 0.3613 C.3 1 UNL1 0.0473 18 C -6.2114 -3.5207 0.0884 C.3 1 UNL1 -0.0131 19 C 6.7738 0.9584 -2.5484 C.3 1 UNL1 -0.4807 20 C 8.1251 -3.7966 0.3134 C.3 1 UNL1 -0.4452 21 C -0.7147 1.1788 -1.4414 C.3 1 UNL1 -0.4628 22 H 5.6608 -1.8453 -1.5320 H 1 UNL1 0.3407 23 H -6.9246 2.4972 -0.2007 H 1 UNL1 0.3387 24 H -9.5712 0.8056 -1.5281 H 1 UNL1 0.3393 25 H -9.8520 -2.4340 -0.6203 H 1 UNL1 0.3387 26 H -4.5982 -3.1716 1.1652 H 1 UNL1 0.3174 27 O -1.4113 4.2579 0.5448 O.2 1 UNL1 -0.4581 28 C -2.9569 -0.4755 -0.1780 C.3 1 UNL1 -0.3168 29 C -1.4848 -0.5278 0.2404 C.3 1 UNL1 -0.2917 30 C -3.0038 2.0198 0.3659 C.3 1 UNL1 -0.3008 31 C 0.5961 3.2354 1.3040 C.3 1 UNL1 -0.4053 32 C 3.7134 2.7397 -0.0345 C.3 1 UNL1 -0.2748 33 C 5.0745 2.0942 -0.2905 C.3 1 UNL1 -0.2763 34 C 8.3680 -0.9969 -0.9761 C.3 1 UNL1 -0.2786 35 C 9.3115 -1.5621 0.0854 C.3 1 UNL1 -0.2826 36 C 7.3434 -1.7766 1.6262 C.3 1 UNL1 -0.1230 37 C 5.2755 -0.5971 1.2163 C.3 1 UNL1 -0.1402 38 C 1.6748 -0.1809 0.1493 C.3 1 UNL1 -0.2871 39 O 5.7451 -1.0983 -2.1687 O.3 1 UNL1 -0.5802 40 O -7.6548 1.8399 -0.1487 O.3 1 UNL1 -0.5588 41 O -9.3244 -0.1450 -1.4849 O.3 1 UNL1 -0.5638 42 O -9.0204 -2.6707 -0.1484 O.3 1 UNL1 -0.5502 43 O -5.2926 -3.8608 1.1031 O.3 1 UNL1 -0.5386 44 O -4.9472 0.8678 -0.1534 O.3 1 UNL1 -0.4412 45 C -0.8540 3.2379 0.8576 C.2 1 UNL1 0.4753 46 O -5.7302 -1.2454 0.0665 O.3 1 UNL1 -0.4781 47 N 6.4420 -1.2522 0.5688 N.3 1 UNL1 -0.4453 48 H 3.0080 2.2100 1.9360 H 1 UNL1 0.1290 49 H 4.1209 0.8059 -1.7554 H 1 UNL1 0.1597 50 H 7.4686 0.6185 0.1863 H 1 UNL1 0.1195 51 H 3.9404 -1.1807 -0.3828 H 1 UNL1 0.1552 52 H 2.9641 -0.0136 1.8740 H 1 UNL1 0.1286 53 H -1.5965 1.5596 1.9363 H 1 UNL1 0.1583 54 H 0.4925 0.5826 1.7809 H 1 UNL1 0.1366 55 H 1.2939 2.4405 -0.5709 H 1 UNL1 0.1515 56 H -3.8917 0.4257 1.5943 H 1 UNL1 0.1144 57 H -3.4505 -1.4425 0.0363 H 1 UNL1 0.1512 58 H -3.0511 -0.3496 -1.2752 H 1 UNL1 0.1614 59 H -0.9583 -1.3019 -0.3504 H 1 UNL1 0.1481 60 H -1.4051 -0.8502 1.2951 H 1 UNL1 0.1363 61 H -3.0334 2.3484 -0.6923 H 1 UNL1 0.1709 62 H -3.5494 2.8088 0.9185 H 1 UNL1 0.1594 63 H 0.6555 3.0567 2.3932 H 1 UNL1 0.1650 64 H 1.0530 4.2317 1.1400 H 1 UNL1 0.1735 65 H 3.2158 2.9095 -1.0114 H 1 UNL1 0.1420 66 H 3.8464 3.7464 0.4056 H 1 UNL1 0.1335 67 H 5.6559 2.0240 0.6457 H 1 UNL1 0.1360 68 H 5.6704 2.7311 -0.9700 H 1 UNL1 0.1391 69 H 7.4033 1.7402 -2.1178 H 1 UNL1 0.1461 70 H 7.3896 0.3483 -3.2248 H 1 UNL1 0.1683 71 H 6.0098 1.4321 -3.1767 H 1 UNL1 0.1600 72 H 8.0276 -1.8096 -1.6510 H 1 UNL1 0.1634 73 H 8.9088 -0.2776 -1.6178 H 1 UNL1 0.1373 74 H 9.7665 -0.7391 0.6671 H 1 UNL1 0.1320 75 H 10.1523 -2.0918 -0.3998 H 1 UNL1 0.1388 76 H 9.2403 -2.7936 1.8691 H 1 UNL1 0.1250 77 H 8.9613 -4.2716 -0.2080 H 1 UNL1 0.1401 78 H 7.7088 -4.5236 1.0180 H 1 UNL1 0.1391 79 H 7.3437 -3.5850 -0.4298 H 1 UNL1 0.1625 80 H 6.7528 -2.4921 2.2410 H 1 UNL1 0.1385 81 H 7.7003 -0.9734 2.3066 H 1 UNL1 0.1106 82 H 5.5566 0.3012 1.8042 H 1 UNL1 0.1190 83 H 4.8288 -1.3265 1.9277 H 1 UNL1 0.1378 84 H 1.7459 -0.1442 -0.9498 H 1 UNL1 0.1498 85 H 1.4682 -1.2249 0.4204 H 1 UNL1 0.1373 86 H -1.6918 1.0594 -1.9262 H 1 UNL1 0.1567 87 H -0.4103 2.2176 -1.6125 H 1 UNL1 0.1504 88 H -0.0089 0.5292 -1.9717 H 1 UNL1 0.1526 89 H -6.2035 0.2774 1.3935 H 1 UNL1 0.1223 90 H -6.8788 0.6606 -1.6591 H 1 UNL1 0.1621 91 H -8.9375 -0.1701 0.5330 H 1 UNL1 0.1530 92 H -7.7446 -2.0621 -1.6453 H 1 UNL1 0.1507 93 H -7.0931 -2.0248 1.4293 H 1 UNL1 0.1509 94 H -6.9923 -4.3043 0.1621 H 1 UNL1 0.1653 95 H -5.7063 -3.5717 -0.8927 H 1 UNL1 0.1308 @BOND 1 70 19 1 2 71 19 1 3 19 69 1 4 19 6 1 5 39 22 1 6 39 6 1 7 88 21 1 8 86 21 1 9 49 5 1 10 90 14 1 11 72 34 1 12 92 16 1 13 73 34 1 14 87 21 1 15 24 41 1 16 41 15 1 17 6 5 1 18 6 7 1 19 21 12 1 20 58 28 1 21 65 32 1 22 34 7 1 23 34 35 1 24 68 33 1 25 84 38 1 26 5 33 1 27 5 9 1 28 95 18 1 29 61 30 1 30 25 42 1 31 14 15 1 32 14 40 1 33 14 13 1 34 16 15 1 35 16 42 1 36 16 17 1 37 55 3 1 38 15 91 1 39 79 20 1 40 75 35 1 41 51 9 1 42 59 29 1 43 7 50 1 44 7 47 1 45 33 32 1 46 33 67 1 47 77 20 1 48 23 40 1 49 28 57 1 50 28 29 1 51 28 1 1 52 44 13 1 53 44 1 1 54 32 66 1 55 32 4 1 56 12 29 1 57 12 11 1 58 12 2 1 59 46 13 1 60 46 17 1 61 35 74 1 62 35 8 1 63 18 94 1 64 18 17 1 65 18 43 1 66 9 10 1 67 9 37 1 68 38 85 1 69 38 11 1 70 38 10 1 71 29 60 1 72 13 89 1 73 20 78 1 74 20 8 1 75 17 93 1 76 30 1 1 77 30 2 1 78 30 62 1 79 3 11 1 80 3 4 1 81 3 31 1 82 1 56 1 83 27 45 2 84 47 37 1 85 47 36 1 86 11 54 1 87 10 4 1 88 10 52 1 89 45 2 1 90 45 31 1 91 2 53 1 92 4 48 1 93 8 36 1 94 8 76 1 95 43 26 1 96 64 31 1 97 37 82 1 98 37 83 1 99 31 63 1 100 36 80 1 101 36 81 1