@MOLECULE (2beta,3beta,5xi,18alpha)-3-(beta-d-glucopyranosyloxy)-2-hydroxyolean-12-ene-23,28-dioic acid 103 108 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 3.7233 -0.0364 -1.0755 O.3 1 UNL1 -0.3869 2 O 2.5590 2.4461 -0.6281 O.3 1 UNL1 -0.6010 3 O 1.1345 -2.2566 2.0591 O.3 1 UNL1 -0.5439 4 O -6.8249 -1.9465 -1.0399 O.3 1 UNL1 -0.5677 5 O 0.7199 -0.0900 1.8590 O.2 1 UNL1 -0.5467 6 O -6.1804 0.0005 -1.7664 O.2 1 UNL1 -0.4389 7 O 5.4295 -0.5215 0.3448 O.3 1 UNL1 -0.4918 8 O 5.0523 2.4814 -1.6432 O.3 1 UNL1 -0.5630 9 O 7.0541 3.2253 0.3072 O.3 1 UNL1 -0.5656 10 O 8.6398 0.9345 1.0636 O.3 1 UNL1 -0.5520 11 O 6.7619 -2.7196 1.5093 O.3 1 UNL1 -0.5388 12 C -1.8270 -1.3928 -0.7760 C.3 1 UNL1 0.0801 13 C -0.9279 -0.1613 -1.0660 C.3 1 UNL1 -0.1536 14 C 0.3988 -0.4245 -1.8250 C.3 1 UNL1 0.0847 15 C -2.9075 -0.9433 0.3036 C.3 1 UNL1 0.0543 16 C 1.2223 -1.5598 -1.1516 C.3 1 UNL1 -0.1298 17 C -0.9822 -2.5569 -0.2233 C.3 1 UNL1 -0.3054 18 C -3.5817 0.3484 -0.1180 C.2 1 UNL1 -0.0474 19 C 0.3330 -2.8003 -0.9669 C.3 1 UNL1 -0.2731 20 C 2.0377 -1.1985 0.1216 C.3 1 UNL1 -0.0387 21 C -4.8143 0.7198 0.6723 C.3 1 UNL1 -0.1055 22 C -1.7821 0.9102 -1.7658 C.3 1 UNL1 -0.2736 23 C 1.2405 0.8757 -1.8818 C.3 1 UNL1 -0.3639 24 C -3.9422 -2.0811 0.4859 C.3 1 UNL1 -0.3008 25 C -5.8471 -0.4291 0.6234 C.3 1 UNL1 -0.0590 26 C -2.5595 -1.8785 -2.0386 C.3 1 UNL1 -0.4730 27 C -5.1805 -1.6557 1.2771 C.3 1 UNL1 -0.2870 28 C 2.7777 0.1677 -0.0363 C.3 1 UNL1 0.0776 29 C 1.7947 1.2506 -0.5176 C.3 1 UNL1 0.1233 30 C -3.0581 1.1653 -1.0373 C.2 1 UNL1 -0.1769 31 C 0.1938 -0.8167 -3.3043 C.3 1 UNL1 -0.4655 32 C -2.2611 -0.6485 1.6744 C.3 1 UNL1 -0.4638 33 C -5.4351 2.0656 0.2709 C.3 1 UNL1 -0.3140 34 C -7.1234 -0.0735 1.4100 C.3 1 UNL1 -0.2830 35 C -6.6625 2.4176 1.1344 C.3 1 UNL1 0.1188 36 C 3.1112 -2.2740 0.3571 C.3 1 UNL1 -0.4388 37 C -7.7009 1.2853 1.0068 C.3 1 UNL1 -0.2956 38 C 1.2126 -1.0821 1.3809 C.2 1 UNL1 0.6396 39 C -6.2588 -0.7193 -0.8116 C.2 1 UNL1 0.6264 40 C -7.2839 3.7221 0.6017 C.3 1 UNL1 -0.4703 41 C -6.2650 2.6401 2.6021 C.3 1 UNL1 -0.4653 42 C 5.0568 0.2427 -0.7970 C.3 1 UNL1 0.2851 43 C 5.3245 1.7306 -0.4822 C.3 1 UNL1 0.0069 44 C 6.8177 1.9224 -0.1867 C.3 1 UNL1 0.0638 45 C 6.8157 -0.4670 0.6450 C.3 1 UNL1 0.0543 46 C 7.2329 0.9841 0.9637 C.3 1 UNL1 0.0692 47 C 6.9524 -1.3715 1.8785 C.3 1 UNL1 -0.0153 48 H 1.9757 3.2145 -0.7708 H 1 UNL1 0.3310 49 H 0.6462 -2.1771 2.9171 H 1 UNL1 0.3485 50 H -6.8847 -2.5356 -0.2623 H 1 UNL1 0.3358 51 H 4.0636 2.5582 -1.7119 H 1 UNL1 0.3557 52 H 6.6262 3.8821 -0.2872 H 1 UNL1 0.3415 53 H 8.9987 1.8510 1.0745 H 1 UNL1 0.3391 54 H 5.8957 -2.8120 1.0566 H 1 UNL1 0.3204 55 H -0.6290 0.2503 -0.0643 H 1 UNL1 0.1554 56 H 2.0201 -1.8356 -1.9021 H 1 UNL1 0.1602 57 H -1.5805 -3.4897 -0.2512 H 1 UNL1 0.1376 58 H -0.7693 -2.4013 0.8495 H 1 UNL1 0.1451 59 H 0.9005 -3.5891 -0.4322 H 1 UNL1 0.1436 60 H 0.1100 -3.2272 -1.9656 H 1 UNL1 0.1411 61 H -4.4864 0.8280 1.7450 H 1 UNL1 0.1534 62 H -2.0150 0.6028 -2.8084 H 1 UNL1 0.1570 63 H -1.2117 1.8572 -1.8528 H 1 UNL1 0.1366 64 H 0.6444 1.7038 -2.3052 H 1 UNL1 0.1493 65 H 2.0883 0.7415 -2.5884 H 1 UNL1 0.1710 66 H -3.4519 -2.9380 0.9839 H 1 UNL1 0.1423 67 H -4.2764 -2.4582 -0.5018 H 1 UNL1 0.1571 68 H -3.3417 -1.1722 -2.3473 H 1 UNL1 0.1658 69 H -3.0386 -2.8517 -1.8908 H 1 UNL1 0.1397 70 H -1.8777 -2.0034 -2.8850 H 1 UNL1 0.1500 71 H -4.9002 -1.4090 2.3213 H 1 UNL1 0.1524 72 H -5.8857 -2.5018 1.3670 H 1 UNL1 0.1284 73 H 3.2718 0.4660 0.9138 H 1 UNL1 0.1554 74 H 0.9990 1.4338 0.2441 H 1 UNL1 0.1558 75 H -3.5468 2.0916 -1.3363 H 1 UNL1 0.1500 76 H -0.3516 -1.7625 -3.4067 H 1 UNL1 0.1542 77 H 1.1514 -0.9426 -3.8215 H 1 UNL1 0.1437 78 H -0.3700 -0.0528 -3.8491 H 1 UNL1 0.1490 79 H -1.5852 0.2172 1.6213 H 1 UNL1 0.1697 80 H -1.6819 -1.4947 2.0531 H 1 UNL1 0.1392 81 H -3.0134 -0.4130 2.4332 H 1 UNL1 0.1417 82 H -5.7342 2.0414 -0.7980 H 1 UNL1 0.1713 83 H -4.6763 2.8659 0.3626 H 1 UNL1 0.1430 84 H -6.8993 -0.0709 2.4952 H 1 UNL1 0.1478 85 H -7.8919 -0.8575 1.2673 H 1 UNL1 0.1376 86 H 3.8059 -2.3307 -0.4937 H 1 UNL1 0.1681 87 H 2.6716 -3.2691 0.4998 H 1 UNL1 0.1589 88 H 3.7135 -2.0511 1.2479 H 1 UNL1 0.1587 89 H -8.5869 1.5136 1.6263 H 1 UNL1 0.1385 90 H -8.0665 1.2422 -0.0390 H 1 UNL1 0.1536 91 H -7.5949 3.6237 -0.4439 H 1 UNL1 0.1503 92 H -6.5719 4.5519 0.6548 H 1 UNL1 0.1447 93 H -8.1656 4.0075 1.1842 H 1 UNL1 0.1421 94 H -5.8129 1.7480 3.0441 H 1 UNL1 0.1414 95 H -7.1343 2.9013 3.2138 H 1 UNL1 0.1420 96 H -5.5403 3.4533 2.6927 H 1 UNL1 0.1449 97 H 5.5703 -0.1268 -1.7126 H 1 UNL1 0.1463 98 H 4.6945 2.1018 0.3572 H 1 UNL1 0.1625 99 H 7.4453 1.7831 -1.0950 H 1 UNL1 0.1506 100 H 7.3972 -0.8740 -0.2128 H 1 UNL1 0.1524 101 H 6.8258 1.3440 1.9343 H 1 UNL1 0.1483 102 H 7.9847 -1.3423 2.2816 H 1 UNL1 0.1629 103 H 6.2276 -1.1067 2.6690 H 1 UNL1 0.1283 @BOND 1 78 31 1 2 77 31 1 3 76 31 1 4 31 14 1 5 70 26 1 6 62 22 1 7 65 23 1 8 68 26 1 9 64 23 1 10 26 69 1 11 26 12 1 12 60 19 1 13 56 16 1 14 23 14 1 15 23 29 1 16 63 22 1 17 14 16 1 18 14 13 1 19 6 39 2 20 22 13 1 21 22 30 1 22 97 42 1 23 51 8 1 24 8 43 1 25 75 30 1 26 16 19 1 27 16 20 1 28 99 44 1 29 1 42 1 30 1 28 1 31 13 12 1 32 13 55 1 33 4 39 1 34 4 50 1 35 30 18 2 36 19 59 1 37 19 17 1 38 39 25 1 39 82 33 1 40 42 43 1 41 42 7 1 42 12 17 1 43 12 15 1 44 48 2 1 45 2 29 1 46 29 28 1 47 29 74 1 48 67 24 1 49 86 36 1 50 43 44 1 51 43 98 1 52 91 40 1 53 52 9 1 54 57 17 1 55 17 58 1 56 100 45 1 57 44 9 1 58 44 46 1 59 18 15 1 60 18 21 1 61 90 37 1 62 28 20 1 63 28 73 1 64 20 36 1 65 20 38 1 66 33 83 1 67 33 21 1 68 33 35 1 69 15 24 1 70 15 32 1 71 7 45 1 72 36 87 1 73 36 88 1 74 24 66 1 75 24 27 1 76 40 92 1 77 40 35 1 78 40 93 1 79 25 21 1 80 25 27 1 81 25 34 1 82 45 46 1 83 45 47 1 84 21 61 1 85 46 10 1 86 46 101 1 87 37 35 1 88 37 34 1 89 37 89 1 90 54 11 1 91 10 53 1 92 35 41 1 93 85 34 1 94 27 72 1 95 27 71 1 96 38 5 2 97 38 3 1 98 34 84 1 99 11 47 1 100 79 32 1 101 32 80 1 102 32 81 1 103 47 102 1 104 47 103 1 105 3 49 1 106 41 96 1 107 41 94 1 108 41 95 1