@MOLECULE 3,21,23-trihydroxyolean-12-en-29-oic acid 83 87 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.2909 -1.3027 1.1231 O.3 1 UNL11 -0.5881 2 O -6.9095 0.7547 0.4000 O.3 1 UNL11 -0.5723 3 O 7.3468 1.0156 0.2585 O.3 1 UNL11 -0.5609 4 O -4.7518 -2.1289 -1.7093 O.3 1 UNL11 -0.5493 5 O -6.0013 -0.3082 -1.9122 O.2 1 UNL11 -0.5509 6 C 0.8909 0.8614 -0.1445 C.3 1 UNL11 0.0723 7 C 1.5042 -0.5212 0.2301 C.3 1 UNL11 -0.1490 8 C 3.0439 -0.5668 0.5153 C.3 1 UNL11 0.0713 9 C -0.5465 0.5789 -0.7314 C.3 1 UNL11 0.0421 10 C 3.7516 0.1447 -0.6682 C.3 1 UNL11 -0.1425 11 C 1.7669 1.5631 -1.2036 C.3 1 UNL11 -0.2969 12 C -1.3408 -0.2696 0.2369 C.2 1 UNL11 -0.0118 13 C 3.2438 1.5872 -0.8023 C.3 1 UNL11 -0.2772 14 C 5.2998 0.0702 -0.6724 C.3 1 UNL11 -0.0444 15 C -2.8190 -0.0846 0.0732 C.3 1 UNL11 -0.1479 16 C -3.1881 1.3017 0.6662 C.3 1 UNL11 0.1005 17 C -1.3292 1.8827 -1.0537 C.3 1 UNL11 -0.2849 18 C 0.6926 -1.1570 1.3739 C.3 1 UNL11 -0.2803 19 C 3.4690 -2.0677 0.5330 C.3 1 UNL11 -0.3035 20 C -2.2564 2.3853 0.0626 C.3 1 UNL11 -0.2994 21 C 0.7611 1.7903 1.0713 C.3 1 UNL11 -0.4624 22 C -0.7799 -1.0718 1.1460 C.2 1 UNL11 -0.2149 23 C 5.7905 -1.3252 -0.1973 C.3 1 UNL11 0.1529 24 C 3.3944 0.0460 1.8754 C.3 1 UNL11 -0.4607 25 C 4.6955 -2.3862 -0.3262 C.3 1 UNL11 -0.3290 26 C -0.4695 -0.2307 -2.0499 C.3 1 UNL11 -0.4610 27 C -3.6947 -1.1966 0.6616 C.3 1 UNL11 -0.2864 28 C -4.6552 1.5818 0.2898 C.3 1 UNL11 -0.3695 29 C -5.1694 -0.9430 0.3081 C.3 1 UNL11 -0.0567 30 C -5.5927 0.4760 0.7973 C.3 1 UNL11 0.1680 31 C 5.9508 1.1948 0.1612 C.3 1 UNL11 -0.0030 32 C 5.7896 0.2375 -2.1255 C.3 1 UNL11 -0.4594 33 C -3.0281 1.3290 2.1951 C.3 1 UNL11 -0.4670 34 C -6.0733 -1.9942 0.9544 C.3 1 UNL11 -0.4488 35 C -5.3719 -1.0422 -1.1877 C.2 1 UNL11 0.6447 36 H 1.3633 -1.1726 -0.6755 H 1 UNL11 0.1415 37 H 3.4176 -0.4062 -1.5915 H 1 UNL11 0.1455 38 H 1.4078 2.5963 -1.3664 H 1 UNL11 0.1377 39 H 1.6694 1.0564 -2.1822 H 1 UNL11 0.1403 40 H 3.8258 2.1327 -1.5694 H 1 UNL11 0.1375 41 H 3.3819 2.1507 0.1366 H 1 UNL11 0.1417 42 H -3.0396 -0.0526 -1.0309 H 1 UNL11 0.1536 43 H -1.9387 1.7277 -1.9667 H 1 UNL11 0.1413 44 H -0.6171 2.6853 -1.3199 H 1 UNL11 0.1384 45 H 0.9275 -0.6542 2.3372 H 1 UNL11 0.1513 46 H 0.9946 -2.2151 1.5094 H 1 UNL11 0.1417 47 H 2.6337 -2.7079 0.1867 H 1 UNL11 0.1429 48 H 3.6524 -2.3920 1.5740 H 1 UNL11 0.1401 49 H -1.6420 2.8334 0.8664 H 1 UNL11 0.1454 50 H -2.8619 3.2242 -0.3304 H 1 UNL11 0.1398 51 H 1.7069 1.8878 1.6133 H 1 UNL11 0.1477 52 H 0.4604 2.8001 0.7736 H 1 UNL11 0.1422 53 H 0.0133 1.4173 1.7803 H 1 UNL11 0.1514 54 H -1.3727 -1.6940 1.8113 H 1 UNL11 0.1447 55 H 6.7100 -1.6295 -0.7561 H 1 UNL11 0.1421 56 H 4.4585 -0.0632 2.1187 H 1 UNL11 0.1357 57 H 3.1706 1.1206 1.9054 H 1 UNL11 0.1565 58 H 2.8308 -0.4238 2.6898 H 1 UNL11 0.1481 59 H 5.1070 -3.3721 -0.0303 H 1 UNL11 0.1511 60 H 4.4055 -2.4882 -1.3893 H 1 UNL11 0.1466 61 H -1.4674 -0.5412 -2.3811 H 1 UNL11 0.1494 62 H -0.0226 0.3541 -2.8592 H 1 UNL11 0.1457 63 H 0.1169 -1.1488 -1.9294 H 1 UNL11 0.1501 64 H -3.3676 -2.1807 0.2681 H 1 UNL11 0.1655 65 H -3.5738 -1.2599 1.7587 H 1 UNL11 0.1532 66 H -4.7566 1.6881 -0.8077 H 1 UNL11 0.1596 67 H -4.9864 2.5505 0.7098 H 1 UNL11 0.1601 68 H -5.6703 0.4841 1.9092 H 1 UNL11 0.1463 69 H 5.5305 1.2668 1.1772 H 1 UNL11 0.1126 70 H 5.8625 2.1785 -0.3369 H 1 UNL11 0.1368 71 H 5.3867 1.1452 -2.5868 H 1 UNL11 0.1474 72 H 6.8855 0.3292 -2.1532 H 1 UNL11 0.1656 73 H 5.5030 -0.6078 -2.7570 H 1 UNL11 0.1388 74 H -2.0073 1.0513 2.4862 H 1 UNL11 0.1531 75 H -3.2340 2.3268 2.5963 H 1 UNL11 0.1458 76 H -3.7038 0.6317 2.6985 H 1 UNL11 0.1441 77 H -5.9272 -2.0330 2.0405 H 1 UNL11 0.1563 78 H -7.1362 -1.7620 0.7864 H 1 UNL11 0.1700 79 H -5.8779 -2.9992 0.5598 H 1 UNL11 0.1592 80 H 5.5753 -1.1336 1.7749 H 1 UNL11 0.3262 81 H -6.9909 0.7231 -0.5818 H 1 UNL11 0.3450 82 H 7.5305 0.1693 0.7274 H 1 UNL11 0.3368 83 H -4.8915 -2.2317 -2.6840 H 1 UNL11 0.3537 @BOND 1 1 23 1 2 1 80 1 3 2 30 1 4 2 81 1 5 3 31 1 6 3 82 1 7 4 35 1 8 4 83 1 9 5 35 2 10 6 7 1 11 6 11 1 12 6 21 1 13 7 8 1 14 7 18 1 15 7 36 1 16 8 10 1 17 8 19 1 18 8 24 1 19 9 6 1 20 9 12 1 21 9 17 1 22 9 26 1 23 10 13 1 24 10 14 1 25 10 37 1 26 11 13 1 27 11 38 1 28 11 39 1 29 12 15 1 30 12 22 2 31 13 40 1 32 13 41 1 33 14 23 1 34 14 31 1 35 14 32 1 36 15 16 1 37 15 27 1 38 15 42 1 39 16 20 1 40 16 28 1 41 16 33 1 42 17 20 1 43 17 43 1 44 17 44 1 45 18 22 1 46 18 45 1 47 18 46 1 48 19 25 1 49 19 47 1 50 19 48 1 51 20 49 1 52 20 50 1 53 21 51 1 54 21 52 1 55 21 53 1 56 22 54 1 57 23 25 1 58 23 55 1 59 24 56 1 60 24 57 1 61 24 58 1 62 25 59 1 63 25 60 1 64 26 61 1 65 26 62 1 66 26 63 1 67 27 29 1 68 27 64 1 69 27 65 1 70 28 30 1 71 28 66 1 72 28 67 1 73 29 30 1 74 29 34 1 75 29 35 1 76 30 68 1 77 31 69 1 78 31 70 1 79 32 71 1 80 32 72 1 81 32 73 1 82 33 74 1 83 33 75 1 84 33 76 1 85 34 77 1 86 34 78 1 87 34 79 1