@MOLECULE (2beta,3beta,5xi,18alpha)-2,23-dihydroxy-3-(beta-d-xylopyranosyloxy)olean-12-ene-28,29-dioic acid 100 105 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 4.4606 -0.5875 0.1552 O.3 1 UNL1 -0.4166 2 O 3.3719 2.0224 -0.5932 O.3 1 UNL1 -0.6148 3 O 2.2221 0.8157 3.1570 O.3 1 UNL1 -0.5499 4 O -4.5205 -1.5039 -2.2786 O.3 1 UNL1 -0.5676 5 O -6.6725 -1.4804 -1.9591 O.2 1 UNL1 -0.4660 6 O 6.2419 -0.8743 -1.0752 O.3 1 UNL1 -0.3920 7 O -6.2887 4.0967 -0.6045 O.3 1 UNL1 -0.5479 8 O -6.6923 3.4549 1.4471 O.2 1 UNL1 -0.4454 9 O 5.6071 2.1589 0.8966 O.3 1 UNL1 -0.5893 10 O 8.4649 2.0882 0.5750 O.3 1 UNL1 -0.5673 11 O 9.1598 0.9899 -2.0262 O.3 1 UNL1 -0.5565 12 C -1.1190 -1.6834 0.3111 C.3 1 UNL1 0.0762 13 C 1.2371 -1.1093 -0.7354 C.3 1 UNL1 0.0841 14 C -0.1831 -0.6230 -0.3367 C.3 1 UNL1 -0.1453 15 C -2.3597 -0.9089 0.9118 C.3 1 UNL1 0.0452 16 C 1.9503 -1.8402 0.4429 C.3 1 UNL1 -0.1469 17 C -0.3723 -2.4377 1.4296 C.3 1 UNL1 -0.3024 18 C 2.6291 -0.9658 1.5353 C.3 1 UNL1 -0.0039 19 C 1.0231 -2.9188 1.0262 C.3 1 UNL1 -0.2732 20 C -2.9953 -0.0455 -0.1551 C.2 1 UNL1 -0.0599 21 C 2.0883 0.0957 -1.2176 C.3 1 UNL1 -0.3607 22 C -0.9047 0.0656 -1.5122 C.3 1 UNL1 -0.2829 23 C -4.4332 0.2658 0.1342 C.3 1 UNL1 -0.1220 24 C -3.4194 -1.8647 1.5274 C.3 1 UNL1 -0.2886 25 C -5.3035 -1.0052 0.0074 C.3 1 UNL1 -0.0492 26 C 3.4757 0.1502 0.8612 C.3 1 UNL1 0.0717 27 C -1.6198 -2.7223 -0.7039 C.3 1 UNL1 -0.4598 28 C 2.5654 0.9688 -0.0673 C.3 1 UNL1 0.1201 29 C -4.5753 -2.2355 0.5903 C.3 1 UNL1 -0.2987 30 C 1.2240 -2.0793 -1.9375 C.3 1 UNL1 -0.4667 31 C -2.3205 0.4211 -1.2106 C.2 1 UNL1 -0.1926 32 C -1.9391 0.0690 2.0357 C.3 1 UNL1 -0.4597 33 C -5.0603 1.3874 -0.7011 C.3 1 UNL1 -0.3132 34 C -6.6476 -0.7324 0.7173 C.3 1 UNL1 -0.2778 35 C 1.6457 -0.3019 2.5167 C.3 1 UNL1 -0.0278 36 C 3.6012 -1.8368 2.3519 C.3 1 UNL1 -0.4574 37 C -6.5022 1.6791 -0.2198 C.3 1 UNL1 -0.0172 38 C -6.9340 0.7599 0.9407 C.3 1 UNL1 -0.2745 39 C -5.5892 -1.3293 -1.4606 C.2 1 UNL1 0.6165 40 C -7.5078 1.5850 -1.3674 C.3 1 UNL1 -0.4712 41 C -6.5205 3.1131 0.3111 C.2 1 UNL1 0.5981 42 C 5.4323 0.1720 -0.5380 C.3 1 UNL1 0.2560 43 C 6.2960 1.0342 0.4091 C.3 1 UNL1 0.0170 44 C 7.5257 1.5720 -0.3478 C.3 1 UNL1 0.0529 45 C 7.2751 -0.3896 -1.9064 C.3 1 UNL1 -0.0692 46 C 8.2698 0.4399 -1.0765 C.3 1 UNL1 0.0855 47 H 2.8263 2.7727 -0.8890 H 1 UNL1 0.3369 48 H 2.9910 0.5529 3.7013 H 1 UNL1 0.3170 49 H -3.6301 -1.4186 -1.8483 H 1 UNL1 0.3571 50 H -6.2004 3.7880 -1.5316 H 1 UNL1 0.3406 51 H 4.7952 2.3432 0.3660 H 1 UNL1 0.3559 52 H 8.0040 2.6772 1.2147 H 1 UNL1 0.3401 53 H 9.7510 1.6379 -1.5814 H 1 UNL1 0.3361 54 H -0.0140 0.1662 0.4447 H 1 UNL1 0.1424 55 H 2.8196 -2.3838 -0.0345 H 1 UNL1 0.1665 56 H -0.9702 -3.3181 1.7423 H 1 UNL1 0.1368 57 H -0.3044 -1.8139 2.3377 H 1 UNL1 0.1406 58 H 1.5081 -3.3920 1.9030 H 1 UNL1 0.1378 59 H 0.9235 -3.7367 0.2833 H 1 UNL1 0.1400 60 H 1.5401 0.6932 -1.9650 H 1 UNL1 0.1464 61 H 2.9811 -0.2889 -1.7610 H 1 UNL1 0.1758 62 H -0.8816 -0.5880 -2.4119 H 1 UNL1 0.1572 63 H -0.3503 0.9834 -1.8029 H 1 UNL1 0.1475 64 H -4.4701 0.5976 1.2148 H 1 UNL1 0.1753 65 H -3.8498 -1.4027 2.4392 H 1 UNL1 0.1475 66 H -2.9282 -2.7886 1.8854 H 1 UNL1 0.1446 67 H 3.9733 0.7979 1.6193 H 1 UNL1 0.1658 68 H -2.1414 -2.2624 -1.5491 H 1 UNL1 0.1375 69 H -2.2927 -3.4514 -0.2404 H 1 UNL1 0.1445 70 H -0.7887 -3.3047 -1.1232 H 1 UNL1 0.1572 71 H 1.7336 1.4343 0.5065 H 1 UNL1 0.1350 72 H -5.2949 -2.8782 1.1366 H 1 UNL1 0.1523 73 H -4.1960 -2.8877 -0.2224 H 1 UNL1 0.1515 74 H 0.7189 -3.0224 -1.7025 H 1 UNL1 0.1506 75 H 2.2439 -2.3405 -2.2474 H 1 UNL1 0.1514 76 H 0.7239 -1.6424 -2.8067 H 1 UNL1 0.1456 77 H -2.7787 1.0815 -1.9466 H 1 UNL1 0.1519 78 H -1.2519 0.8411 1.6692 H 1 UNL1 0.1559 79 H -1.4614 -0.4487 2.8728 H 1 UNL1 0.1473 80 H -2.8044 0.6055 2.4447 H 1 UNL1 0.1524 81 H -5.0616 1.1134 -1.7754 H 1 UNL1 0.1625 82 H -4.4239 2.2924 -0.6307 H 1 UNL1 0.1567 83 H -6.6637 -1.2417 1.7010 H 1 UNL1 0.1451 84 H -7.4829 -1.1893 0.1444 H 1 UNL1 0.1697 85 H 0.7741 0.1475 2.0036 H 1 UNL1 0.1459 86 H 1.2943 -1.0127 3.2856 H 1 UNL1 0.1235 87 H 4.3401 -2.3251 1.6978 H 1 UNL1 0.1733 88 H 3.0843 -2.6246 2.9071 H 1 UNL1 0.1430 89 H 4.1745 -1.2388 3.0677 H 1 UNL1 0.1438 90 H -6.4402 1.0939 1.8794 H 1 UNL1 0.1584 91 H -8.0172 0.8994 1.1351 H 1 UNL1 0.1549 92 H -7.6585 0.5347 -1.6733 H 1 UNL1 0.1926 93 H -7.1914 2.1257 -2.2644 H 1 UNL1 0.1434 94 H -8.4963 1.9643 -1.0784 H 1 UNL1 0.1587 95 H 4.9581 0.7437 -1.3634 H 1 UNL1 0.1381 96 H 6.5920 0.4672 1.3203 H 1 UNL1 0.1675 97 H 7.2472 2.3964 -1.0421 H 1 UNL1 0.1440 98 H 6.8724 0.1851 -2.7582 H 1 UNL1 0.1384 99 H 7.7332 -1.3230 -2.2862 H 1 UNL1 0.1623 100 H 8.8508 -0.1840 -0.3626 H 1 UNL1 0.1479 @BOND 1 76 30 1 2 98 45 1 3 62 22 1 4 99 45 1 5 4 49 1 6 4 39 1 7 93 40 1 8 75 30 1 9 11 53 1 10 11 46 1 11 60 21 1 12 5 39 2 13 77 31 1 14 30 74 1 15 30 13 1 16 45 46 1 17 45 6 1 18 63 22 1 19 81 33 1 20 61 21 1 21 92 40 1 22 68 27 1 23 50 7 1 24 22 31 1 25 22 14 1 26 39 25 1 27 40 94 1 28 40 37 1 29 95 42 1 30 21 13 1 31 21 28 1 32 31 20 2 33 70 27 1 34 46 100 1 35 46 44 1 36 6 42 1 37 97 44 1 38 47 2 1 39 13 14 1 40 13 16 1 41 27 69 1 42 27 12 1 43 33 82 1 44 33 37 1 45 33 23 1 46 7 41 1 47 2 28 1 48 42 1 1 49 42 43 1 50 44 43 1 51 44 10 1 52 14 12 1 53 14 54 1 54 73 29 1 55 37 41 1 56 37 38 1 57 20 23 1 58 20 15 1 59 28 71 1 60 28 26 1 61 55 16 1 62 25 23 1 63 25 29 1 64 25 34 1 65 23 64 1 66 84 34 1 67 1 26 1 68 59 19 1 69 41 8 2 70 12 15 1 71 12 17 1 72 51 9 1 73 43 9 1 74 43 96 1 75 16 19 1 76 16 18 1 77 10 52 1 78 29 72 1 79 29 24 1 80 34 38 1 81 34 83 1 82 26 18 1 83 26 67 1 84 15 24 1 85 15 32 1 86 38 91 1 87 38 90 1 88 19 17 1 89 19 58 1 90 17 56 1 91 17 57 1 92 24 66 1 93 24 65 1 94 18 36 1 95 18 35 1 96 78 32 1 97 87 36 1 98 85 35 1 99 32 80 1 100 32 79 1 101 36 88 1 102 36 89 1 103 35 3 1 104 35 86 1 105 3 48 1