@MOLECULE 1-o-[(2beta,3alpha,5xi,9beta,18alpha)-2,3,25-trihydroxy-28-oxoolean-12-en-28-yl]-beta-d-glucopyranose 104 109 0 0 0 SMALL USER_CHARGES @ATOM 1 O 5.5709 0.6449 2.6602 O.3 1 UNL11 -0.5766 2 O 2.3942 2.5877 -1.4678 O.3 1 UNL11 -0.5742 3 O 4.9014 3.4000 0.6022 O.3 1 UNL11 -0.5934 4 O -3.2300 -0.1184 -0.3283 O.3 1 UNL11 -0.4417 5 O -1.9413 -0.7733 1.3642 O.2 1 UNL11 -0.5552 6 O -4.6540 1.5667 -0.1802 O.3 1 UNL11 -0.4238 7 O -1.0724 1.6718 0.5837 O.3 1 UNL11 -0.5890 8 O -1.8104 4.4371 0.0706 O.3 1 UNL11 -0.5587 9 O -4.4927 4.8592 1.2277 O.3 1 UNL11 -0.5610 10 O -6.0609 3.2701 -1.7606 O.3 1 UNL11 -0.5351 11 C 1.9660 -1.1526 -1.4360 C.3 1 UNL11 0.0726 12 C 1.9756 -0.0961 -0.2908 C.3 1 UNL11 -0.1372 13 C 3.3123 0.7274 -0.1668 C.3 1 UNL11 0.0126 14 C 0.6062 -1.9711 -1.4393 C.3 1 UNL11 0.0622 15 C 4.4828 -0.2710 0.0060 C.3 1 UNL11 -0.1379 16 C 3.1812 -2.0803 -1.2168 C.3 1 UNL11 -0.2916 17 C 4.5016 -1.2987 -1.1334 C.3 1 UNL11 -0.2808 18 C 5.8710 0.3701 0.2564 C.3 1 UNL11 0.0490 19 C 0.1142 -2.3249 -0.0587 C.2 1 UNL11 -0.0809 20 C -1.1371 -3.1662 -0.0370 C.3 1 UNL11 -0.1057 21 C 3.2479 1.6325 1.0884 C.3 1 UNL11 -0.3566 22 C 1.7054 -0.7820 1.0678 C.3 1 UNL11 -0.2881 23 C -0.5393 -1.1191 -2.0629 C.3 1 UNL11 -0.2931 24 C -2.2768 -2.2624 -0.5806 C.3 1 UNL11 -0.0127 25 C 2.0839 -0.5199 -2.8368 C.3 1 UNL11 -0.4733 26 C -1.9088 -1.8104 -2.0077 C.3 1 UNL11 -0.2818 27 C 5.7760 1.3595 1.4473 C.3 1 UNL11 0.0944 28 C 3.4718 1.6772 -1.3674 C.3 1 UNL11 -0.0340 29 C 4.5635 2.3194 1.4490 C.3 1 UNL11 0.1466 30 C 0.6206 -1.7902 1.0523 C.2 1 UNL11 -0.1524 31 C 0.8028 -3.2593 -2.2638 C.3 1 UNL11 -0.4596 32 C -1.4880 -3.7504 1.3366 C.3 1 UNL11 -0.3158 33 C -3.6148 -3.0168 -0.5891 C.3 1 UNL11 -0.2846 34 C -2.8197 -4.5269 1.3151 C.3 1 UNL11 0.1185 35 C 6.4684 1.1070 -0.9474 C.3 1 UNL11 -0.4724 36 C 6.8672 -0.7452 0.6525 C.3 1 UNL11 -0.4698 37 C -3.9425 -3.6103 0.7830 C.3 1 UNL11 -0.2965 38 C -2.4213 -1.0328 0.2853 C.2 1 UNL11 0.6408 39 C -3.1679 -4.9318 2.7599 C.3 1 UNL11 -0.4713 40 C -2.6977 -5.7982 0.4629 C.3 1 UNL11 -0.4642 41 C -3.4478 1.0965 0.3884 C.3 1 UNL11 0.2729 42 C -2.3067 2.0724 0.0436 C.3 1 UNL11 0.0334 43 C -2.6420 3.4488 0.6442 C.3 1 UNL11 0.0558 44 C -5.1116 2.7736 0.4174 C.3 1 UNL11 0.0378 45 C -4.0692 3.9009 0.2757 C.3 1 UNL11 0.0729 46 C -6.3788 3.0845 -0.3994 C.3 1 UNL11 -0.0149 47 H 6.3677 0.1458 2.9118 H 1 UNL11 0.3171 48 H 1.5308 2.1445 -1.3366 H 1 UNL11 0.3215 49 H 4.1360 3.6515 0.0377 H 1 UNL11 0.3433 50 H -1.1546 0.8707 1.1524 H 1 UNL11 0.3623 51 H -0.8707 4.1495 0.1079 H 1 UNL11 0.3402 52 H -3.9061 5.6467 1.1842 H 1 UNL11 0.3378 53 H -5.5516 2.4933 -2.0857 H 1 UNL11 0.3266 54 H 1.1397 0.6213 -0.4783 H 1 UNL11 0.1387 55 H 4.2613 -0.8383 0.9580 H 1 UNL11 0.1574 56 H 3.2625 -2.8154 -2.0377 H 1 UNL11 0.1349 57 H 3.0298 -2.6719 -0.2943 H 1 UNL11 0.1471 58 H 5.3287 -2.0182 -0.9814 H 1 UNL11 0.1343 59 H 4.7173 -0.8043 -2.0976 H 1 UNL11 0.1363 60 H -1.0209 -4.0301 -0.7413 H 1 UNL11 0.1549 61 H 2.9579 1.0403 1.9825 H 1 UNL11 0.1664 62 H 2.4498 2.3906 0.9562 H 1 UNL11 0.1609 63 H 1.4392 -0.0027 1.8194 H 1 UNL11 0.1537 64 H 2.6339 -1.2642 1.4519 H 1 UNL11 0.1594 65 H -0.3182 -0.8847 -3.1199 H 1 UNL11 0.1475 66 H -0.5902 -0.1473 -1.5325 H 1 UNL11 0.1510 67 H 1.5066 0.4070 -2.9195 H 1 UNL11 0.1493 68 H 1.7382 -1.2012 -3.6229 H 1 UNL11 0.1454 69 H 3.1235 -0.2871 -3.0995 H 1 UNL11 0.1503 70 H -1.9180 -2.6858 -2.6850 H 1 UNL11 0.1461 71 H -2.6852 -1.1240 -2.4038 H 1 UNL11 0.1595 72 H 6.7160 1.9498 1.5327 H 1 UNL11 0.1282 73 H 4.3420 2.3566 -1.2642 H 1 UNL11 0.1525 74 H 3.5913 1.1640 -2.3322 H 1 UNL11 0.1260 75 H 4.4827 2.7828 2.4673 H 1 UNL11 0.1390 76 H 0.2312 -2.0346 2.0428 H 1 UNL11 0.1556 77 H 1.3733 -4.0052 -1.6980 H 1 UNL11 0.1484 78 H 1.3344 -3.0675 -3.2015 H 1 UNL11 0.1459 79 H -0.1503 -3.7228 -2.5370 H 1 UNL11 0.1424 80 H -1.5566 -2.9413 2.0932 H 1 UNL11 0.1658 81 H -0.6686 -4.4111 1.6745 H 1 UNL11 0.1455 82 H -3.5791 -3.8226 -1.3479 H 1 UNL11 0.1513 83 H -4.4313 -2.3396 -0.9129 H 1 UNL11 0.1548 84 H 6.0696 2.1280 -1.0415 H 1 UNL11 0.1690 85 H 6.2747 0.5794 -1.8855 H 1 UNL11 0.1455 86 H 7.5549 1.2164 -0.8530 H 1 UNL11 0.1464 87 H 6.4431 -1.4240 1.4001 H 1 UNL11 0.1468 88 H 7.7962 -0.3280 1.0533 H 1 UNL11 0.1397 89 H 7.1427 -1.3532 -0.2167 H 1 UNL11 0.1500 90 H -4.8915 -4.1750 0.7277 H 1 UNL11 0.1415 91 H -4.1226 -2.7942 1.5099 H 1 UNL11 0.1436 92 H -3.2916 -4.0548 3.4043 H 1 UNL11 0.1475 93 H -2.3803 -5.5526 3.1992 H 1 UNL11 0.1461 94 H -4.0993 -5.5049 2.8000 H 1 UNL11 0.1431 95 H -2.4432 -5.5689 -0.5764 H 1 UNL11 0.1431 96 H -3.6351 -6.3633 0.4523 H 1 UNL11 0.1427 97 H -1.9175 -6.4609 0.8525 H 1 UNL11 0.1448 98 H -3.5837 0.8916 1.4710 H 1 UNL11 0.1410 99 H -2.1352 2.1321 -1.0563 H 1 UNL11 0.1714 100 H -2.4787 3.4628 1.7461 H 1 UNL11 0.1490 101 H -5.3541 2.5935 1.4888 H 1 UNL11 0.1474 102 H -4.0893 4.3616 -0.7411 H 1 UNL11 0.1695 103 H -7.1242 2.2733 -0.3123 H 1 UNL11 0.1284 104 H -6.8242 4.0505 -0.0920 H 1 UNL11 0.1607 @BOND 1 68 25 1 2 78 31 1 3 65 23 1 4 69 25 1 5 67 25 1 6 25 11 1 7 70 26 1 8 79 31 1 9 71 26 1 10 74 28 1 11 31 77 1 12 31 14 1 13 59 17 1 14 53 10 1 15 23 26 1 16 23 66 1 17 23 14 1 18 56 16 1 19 26 24 1 20 85 35 1 21 10 46 1 22 2 28 1 23 2 48 1 24 14 11 1 25 14 19 1 26 11 16 1 27 11 12 1 28 28 73 1 29 28 13 1 30 82 33 1 31 16 17 1 32 16 57 1 33 17 58 1 34 17 15 1 35 99 42 1 36 84 35 1 37 35 86 1 38 35 18 1 39 83 33 1 40 60 20 1 41 102 45 1 42 33 24 1 43 33 37 1 44 24 20 1 45 24 38 1 46 95 40 1 47 54 12 1 48 46 103 1 49 46 104 1 50 46 44 1 51 4 38 1 52 4 41 1 53 12 13 1 54 12 22 1 55 89 36 1 56 6 41 1 57 6 44 1 58 13 15 1 59 13 21 1 60 19 20 1 61 19 30 2 62 20 32 1 63 15 18 1 64 15 55 1 65 49 3 1 66 42 41 1 67 42 7 1 68 42 43 1 69 8 51 1 70 8 43 1 71 18 36 1 72 18 27 1 73 45 44 1 74 45 43 1 75 45 9 1 76 38 5 2 77 41 98 1 78 44 101 1 79 96 40 1 80 40 97 1 81 40 34 1 82 7 50 1 83 3 29 1 84 43 100 1 85 36 88 1 86 36 87 1 87 90 37 1 88 37 34 1 89 37 91 1 90 62 21 1 91 30 22 1 92 30 76 1 93 22 64 1 94 22 63 1 95 21 29 1 96 21 61 1 97 52 9 1 98 34 32 1 99 34 39 1 100 32 81 1 101 32 80 1 102 27 29 1 103 27 72 1 104 27 1 1 105 29 75 1 106 1 47 1 107 39 94 1 108 39 93 1 109 39 92 1