@MOLECULE (2beta,5beta,8alpha,9beta,10alpha,13alpha,15alpha)-15-hydroxy-2-({2-o-[(2z)-2-methyl-2-butenoyl]-beta-d-glucopyranosyl}oxy)kaur-16-ene-18,19-dioic acid 87 91 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.6009 -1.2077 2.0092 O.3 1 UNL11 -0.5433 2 O -1.4657 0.0574 0.3446 O.3 1 UNL11 -0.4171 3 O 1.8266 -3.8095 -1.0644 O.3 1 UNL11 -0.5455 4 O 2.4713 -1.1275 -3.6107 O.3 1 UNL11 -0.5451 5 O 0.9225 -3.4952 -3.0742 O.2 1 UNL11 -0.4878 6 O 0.6868 0.1610 -3.2676 O.2 1 UNL11 -0.5063 7 O -2.2049 1.8933 -0.7111 O.3 1 UNL11 -0.4726 8 O -4.2199 -0.7869 0.4945 O.3 1 UNL11 -0.4342 9 O -5.5580 1.8694 1.5119 O.3 1 UNL11 -0.5889 10 O -5.3203 3.6509 -0.7278 O.3 1 UNL11 -0.5514 11 O -1.8840 3.7340 -2.9280 O.3 1 UNL11 -0.5424 12 O -5.3790 -0.6595 2.4111 O.2 1 UNL11 -0.5560 13 C 4.7383 -0.1419 0.7966 C.3 1 UNL11 0.0103 14 C 3.2945 0.2576 1.1971 C.3 1 UNL11 -0.1365 15 C 2.2537 0.1968 0.0312 C.3 1 UNL11 0.0840 16 C 2.3755 -1.2288 -0.5871 C.3 1 UNL11 -0.1174 17 C 5.4706 1.0058 0.0717 C.3 1 UNL11 -0.3028 18 C 4.7797 -1.4576 0.0258 C.3 1 UNL11 -0.2838 19 C 5.6856 2.0095 1.2257 C.3 1 UNL11 -0.1206 20 C 5.5677 -0.2617 2.1310 C.3 1 UNL11 0.1089 21 C 3.2812 1.5977 1.9731 C.3 1 UNL11 -0.2798 22 C 3.7862 -1.4619 -1.1380 C.3 1 UNL11 -0.2741 23 C 0.8377 0.3151 0.6476 C.3 1 UNL11 -0.3420 24 C 1.2762 -1.5611 -1.6238 C.3 1 UNL11 -0.0957 25 C 4.3251 2.6472 1.5515 C.3 1 UNL11 -0.2644 26 C 6.1218 1.1280 2.3674 C.2 1 UNL11 -0.0425 27 C 2.4457 1.3202 -0.9860 C.3 1 UNL11 -0.4781 28 C -0.2455 0.0405 -0.3982 C.3 1 UNL11 0.1431 29 C -0.1167 -1.3647 -1.0047 C.3 1 UNL11 -0.3316 30 C 1.3266 -3.0214 -2.0471 C.2 1 UNL11 0.6260 31 C 1.3996 -0.7287 -2.8860 C.2 1 UNL11 0.6496 32 C 6.8831 1.4781 3.3973 C.2 1 UNL11 -0.3336 33 C -2.5620 0.5668 -0.3635 C.3 1 UNL11 0.3085 34 C -3.7192 0.5414 0.6641 C.3 1 UNL11 0.0006 35 C -4.8383 1.5436 0.3453 C.3 1 UNL11 0.0567 36 C -3.2604 2.6592 -1.2654 C.3 1 UNL11 0.0478 37 C -4.2827 2.8990 -0.1407 C.3 1 UNL11 0.0830 38 C -2.5704 3.9524 -1.7162 C.3 1 UNL11 -0.0112 39 C -4.9804 -1.3270 1.4807 C.2 1 UNL11 0.6395 40 C -5.2307 -2.7518 1.2261 C.2 1 UNL11 -0.1552 41 C -4.4959 -3.3517 0.0787 C.3 1 UNL11 -0.4207 42 C -6.0751 -3.4541 2.0014 C.2 1 UNL11 -0.0166 43 C -6.8233 -2.8937 3.1494 C.3 1 UNL11 -0.4660 44 H 2.9540 -0.5277 1.9281 H 1 UNL11 0.1346 45 H 2.2207 -1.9554 0.2617 H 1 UNL11 0.1703 46 H 4.8978 1.4328 -0.7597 H 1 UNL11 0.1537 47 H 6.4272 0.6697 -0.3563 H 1 UNL11 0.1333 48 H 4.5684 -2.3019 0.7143 H 1 UNL11 0.1552 49 H 5.8025 -1.6532 -0.3492 H 1 UNL11 0.1440 50 H 6.4328 2.7860 0.9748 H 1 UNL11 0.1408 51 H 4.9772 -0.6609 2.9792 H 1 UNL11 0.1475 52 H 2.2755 2.0561 1.9182 H 1 UNL11 0.1424 53 H 3.4383 1.3701 3.0477 H 1 UNL11 0.1376 54 H 3.8433 -2.4272 -1.6773 H 1 UNL11 0.1496 55 H 4.0611 -0.6928 -1.8839 H 1 UNL11 0.1504 56 H 0.6798 1.3275 1.0687 H 1 UNL11 0.1615 57 H 0.7179 -0.3795 1.5003 H 1 UNL11 0.1569 58 H 4.4434 3.3896 2.3636 H 1 UNL11 0.1371 59 H 3.9680 3.2157 0.6724 H 1 UNL11 0.1390 60 H 2.6995 2.2657 -0.4913 H 1 UNL11 0.1572 61 H 1.5401 1.5264 -1.5690 H 1 UNL11 0.1594 62 H 3.2448 1.0998 -1.7024 H 1 UNL11 0.1526 63 H -0.2560 0.8235 -1.1913 H 1 UNL11 0.1588 64 H -0.9114 -1.5224 -1.7611 H 1 UNL11 0.1661 65 H -0.2978 -2.1203 -0.2115 H 1 UNL11 0.1732 66 H 7.2929 -0.8939 1.3930 H 1 UNL11 0.3150 67 H 7.1676 0.7913 4.1813 H 1 UNL11 0.1567 68 H 7.2837 2.4692 3.5380 H 1 UNL11 0.1488 69 H -2.7648 -0.0174 -1.2851 H 1 UNL11 0.1317 70 H 1.8582 -4.7691 -1.3110 H 1 UNL11 0.3567 71 H 2.5575 -0.6607 -4.4814 H 1 UNL11 0.3600 72 H -3.3355 0.6725 1.7032 H 1 UNL11 0.1797 73 H -5.5616 1.1180 -0.3898 H 1 UNL11 0.1506 74 H -3.7125 2.1295 -2.1330 H 1 UNL11 0.1516 75 H -3.8540 3.4790 0.7068 H 1 UNL11 0.1517 76 H -1.8591 4.3268 -0.9581 H 1 UNL11 0.1310 77 H -3.3137 4.7356 -1.9685 H 1 UNL11 0.1649 78 H -5.6718 1.0646 2.0761 H 1 UNL11 0.3623 79 H -6.0784 3.7052 -0.1003 H 1 UNL11 0.3405 80 H -1.2760 2.9681 -2.8412 H 1 UNL11 0.3249 81 H -4.7003 -4.4225 -0.0473 H 1 UNL11 0.1501 82 H -3.4057 -3.2398 0.1985 H 1 UNL11 0.1665 83 H -4.7596 -2.8562 -0.8704 H 1 UNL11 0.1678 84 H -6.2475 -4.5166 1.8039 H 1 UNL11 0.1511 85 H -7.5054 -3.6154 3.6150 H 1 UNL11 0.1543 86 H -7.4203 -2.0096 2.8613 H 1 UNL11 0.1826 87 H -6.1394 -2.5240 3.9363 H 1 UNL11 0.1859 @BOND 1 1 20 1 2 1 66 1 3 2 28 1 4 2 33 1 5 3 30 1 6 3 70 1 7 4 31 1 8 4 71 1 9 5 30 2 10 6 31 2 11 7 33 1 12 7 36 1 13 8 34 1 14 8 39 1 15 9 35 1 16 9 78 1 17 10 37 1 18 10 79 1 19 11 38 1 20 11 80 1 21 12 39 2 22 13 14 1 23 13 17 1 24 13 18 1 25 14 15 1 26 14 21 1 27 14 44 1 28 15 16 1 29 15 23 1 30 15 27 1 31 16 22 1 32 16 24 1 33 16 45 1 34 17 19 1 35 17 46 1 36 17 47 1 37 18 22 1 38 18 48 1 39 18 49 1 40 19 25 1 41 19 26 1 42 19 50 1 43 20 13 1 44 20 26 1 45 20 51 1 46 21 25 1 47 21 52 1 48 21 53 1 49 22 54 1 50 22 55 1 51 23 28 1 52 23 56 1 53 23 57 1 54 24 29 1 55 24 30 1 56 24 31 1 57 25 58 1 58 25 59 1 59 26 32 2 60 27 60 1 61 27 61 1 62 27 62 1 63 28 29 1 64 28 63 1 65 29 64 1 66 29 65 1 67 32 67 1 68 32 68 1 69 33 34 1 70 33 69 1 71 34 35 1 72 34 72 1 73 35 37 1 74 35 73 1 75 36 37 1 76 36 38 1 77 36 74 1 78 37 75 1 79 38 76 1 80 38 77 1 81 39 40 1 82 40 41 1 83 40 42 2 84 41 81 1 85 41 82 1 86 41 83 1 87 42 43 1 88 42 84 1 89 43 85 1 90 43 86 1 91 43 87 1