@MOLECULE (2alpha,3beta)-2,3,23-trihydroxyolean-12-en-28-oic acid 83 87 0 0 0 SMALL USER_CHARGES @ATOM 1 O -5.5754 -1.1590 -1.6111 O.3 1 UNL111 -0.5645 2 O -4.3327 -2.0954 1.5830 O.3 1 UNL111 -0.5919 3 O -6.8711 0.8373 1.3467 O.3 1 UNL111 -0.5593 4 O 4.4657 2.6833 -1.0146 O.3 1 UNL111 -0.5825 5 O 3.7592 0.8597 -2.0485 O.2 1 UNL111 -0.5123 6 C -0.3887 0.9227 -0.0702 C.3 1 UNL111 0.0778 7 C -1.0378 -0.4738 -0.2748 C.3 1 UNL111 -0.1516 8 C -2.5474 -0.5164 -0.6882 C.3 1 UNL111 0.0980 9 C 0.9755 0.6911 0.7085 C.3 1 UNL111 0.0519 10 C -3.3227 0.4095 0.2840 C.3 1 UNL111 -0.1478 11 C -1.3187 1.8330 0.7589 C.3 1 UNL111 -0.3005 12 C -2.7503 1.8334 0.2178 C.3 1 UNL111 -0.2731 13 C -4.8669 0.4016 0.1174 C.3 1 UNL111 0.0342 14 C 1.8029 -0.3809 0.0246 C.2 1 UNL111 -0.0470 15 C 3.2381 -0.4893 0.4848 C.3 1 UNL111 -0.1144 16 C -3.0298 -1.9873 -0.4879 C.3 1 UNL111 -0.3598 17 C -0.1608 -1.2811 -1.2449 C.3 1 UNL111 -0.2796 18 C 1.7450 2.0306 0.7802 C.3 1 UNL111 -0.2950 19 C 3.9563 0.8774 0.4178 C.3 1 UNL111 -0.0109 20 C -0.0977 1.6116 -1.4148 C.3 1 UNL111 -0.4723 21 C 3.1789 1.8801 1.2890 C.3 1 UNL111 -0.2808 22 C -5.3968 -1.0148 -0.2098 C.3 1 UNL111 0.1137 23 C -4.4024 -2.1363 0.1634 C.3 1 UNL111 0.1268 24 C -2.7717 -0.1413 -2.1549 C.3 1 UNL111 -0.4698 25 C 1.2742 -1.2544 -0.8401 C.2 1 UNL111 -0.1794 26 C 0.7233 0.1990 2.1525 C.3 1 UNL111 -0.4590 27 C 4.0430 -1.5689 -0.2547 C.3 1 UNL111 -0.3161 28 C 5.4007 0.7562 0.9436 C.3 1 UNL111 -0.2803 29 C 5.4834 -1.7032 0.2774 C.3 1 UNL111 0.1182 30 C -5.4595 0.7801 1.5090 C.3 1 UNL111 -0.0344 31 C -5.3986 1.3989 -0.9079 C.3 1 UNL111 -0.4397 32 C 6.1876 -0.3322 0.2104 C.3 1 UNL111 -0.2979 33 C 4.0163 1.3929 -1.0026 C.2 1 UNL111 0.6440 34 C 5.4897 -2.2513 1.7125 C.3 1 UNL111 -0.4645 35 C 6.2434 -2.6921 -0.6263 C.3 1 UNL111 -0.4705 36 H -0.9936 -0.9833 0.7267 H 1 UNL111 0.1329 37 H -3.1130 0.0089 1.3136 H 1 UNL111 0.1421 38 H -0.9236 2.8657 0.7687 H 1 UNL111 0.1358 39 H -1.3394 1.5119 1.8171 H 1 UNL111 0.1368 40 H -2.7756 2.2177 -0.8182 H 1 UNL111 0.1484 41 H -3.3709 2.5310 0.8090 H 1 UNL111 0.1308 42 H 3.2034 -0.7895 1.5701 H 1 UNL111 0.1518 43 H -2.2926 -2.5647 0.1058 H 1 UNL111 0.1388 44 H -3.0577 -2.4896 -1.4764 H 1 UNL111 0.1621 45 H -0.5193 -2.3267 -1.3087 H 1 UNL111 0.1379 46 H -0.2489 -0.8763 -2.2776 H 1 UNL111 0.1608 47 H 1.7797 2.5092 -0.2187 H 1 UNL111 0.1539 48 H 1.1922 2.7375 1.4261 H 1 UNL111 0.1412 49 H 0.7778 1.1710 -1.9116 H 1 UNL111 0.1632 50 H 0.0922 2.6826 -1.2987 H 1 UNL111 0.1379 51 H -0.9411 1.5188 -2.1073 H 1 UNL111 0.1547 52 H 3.6853 2.8670 1.2795 H 1 UNL111 0.1573 53 H 3.1865 1.5487 2.3439 H 1 UNL111 0.1428 54 H -6.3730 -1.1831 0.3010 H 1 UNL111 0.1376 55 H -4.8429 -3.1316 -0.0832 H 1 UNL111 0.1204 56 H -2.5557 0.9148 -2.3503 H 1 UNL111 0.1464 57 H -3.8187 -0.3126 -2.4471 H 1 UNL111 0.1776 58 H -2.1604 -0.7407 -2.8358 H 1 UNL111 0.1403 59 H 1.8729 -2.0183 -1.3344 H 1 UNL111 0.1480 60 H 0.1214 -0.7162 2.1645 H 1 UNL111 0.1457 61 H 1.6637 -0.0287 2.6649 H 1 UNL111 0.1440 62 H 0.2083 0.9519 2.7566 H 1 UNL111 0.1441 63 H 4.0701 -1.3336 -1.3399 H 1 UNL111 0.1705 64 H 3.5307 -2.5449 -0.1635 H 1 UNL111 0.1430 65 H 5.9202 1.7303 0.8408 H 1 UNL111 0.1532 66 H 5.3810 0.5382 2.0282 H 1 UNL111 0.1454 67 H -5.1271 1.7821 1.8332 H 1 UNL111 0.1183 68 H -5.1964 0.0253 2.2705 H 1 UNL111 0.1299 69 H -6.4915 1.3119 -0.9976 H 1 UNL111 0.1588 70 H -4.9805 1.2193 -1.9047 H 1 UNL111 0.1565 71 H -5.1860 2.4340 -0.6270 H 1 UNL111 0.1392 72 H 7.2047 -0.4090 0.6340 H 1 UNL111 0.1385 73 H 6.3250 -0.0454 -0.8504 H 1 UNL111 0.1466 74 H -6.4811 -1.4420 -1.8189 H 1 UNL111 0.3142 75 H -3.4666 -2.3893 1.9072 H 1 UNL111 0.3209 76 H 6.2632 -2.3490 -1.6670 H 1 UNL111 0.1492 77 H 7.2802 -2.8148 -0.2992 H 1 UNL111 0.1417 78 H 5.7764 -3.6825 -0.6105 H 1 UNL111 0.1449 79 H 4.9965 -3.2264 1.7650 H 1 UNL111 0.1434 80 H 4.9680 -1.5846 2.4046 H 1 UNL111 0.1422 81 H 6.5120 -2.3769 2.0843 H 1 UNL111 0.1418 82 H -7.3124 0.7056 2.2060 H 1 UNL111 0.3091 83 H 4.5462 3.0643 -1.9208 H 1 UNL111 0.3500 @BOND 1 58 24 1 2 57 24 1 3 56 24 1 4 46 17 1 5 24 8 1 6 51 20 1 7 5 33 2 8 83 4 1 9 49 20 1 10 70 31 1 11 74 1 1 12 76 35 1 13 1 22 1 14 44 16 1 15 20 50 1 16 20 6 1 17 63 27 1 18 59 25 1 19 45 17 1 20 17 25 1 21 17 7 1 22 4 33 1 23 33 19 1 24 69 31 1 25 31 71 1 26 31 13 1 27 73 32 1 28 25 14 2 29 40 12 1 30 8 16 1 31 8 7 1 32 8 10 1 33 35 78 1 34 35 77 1 35 35 29 1 36 16 43 1 37 16 23 1 38 7 6 1 39 7 36 1 40 27 64 1 41 27 29 1 42 27 15 1 43 47 18 1 44 22 13 1 45 22 23 1 46 22 54 1 47 55 23 1 48 6 9 1 49 6 11 1 50 14 15 1 51 14 9 1 52 13 10 1 53 13 30 1 54 23 2 1 55 32 29 1 56 32 72 1 57 32 28 1 58 12 10 1 59 12 11 1 60 12 41 1 61 29 34 1 62 10 37 1 63 19 15 1 64 19 28 1 65 19 21 1 66 15 42 1 67 9 18 1 68 9 26 1 69 11 38 1 70 11 39 1 71 18 21 1 72 18 48 1 73 65 28 1 74 28 66 1 75 52 21 1 76 21 53 1 77 3 30 1 78 3 82 1 79 30 67 1 80 30 68 1 81 2 75 1 82 34 79 1 83 34 81 1 84 34 80 1 85 26 60 1 86 26 61 1 87 26 62 1