@MOLECULE 23-hydroxy-3-(beta-d-ribopyranosyloxy)olean-12-ene-28,29-dioic acid 99 104 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 4.4971 -0.3112 0.5194 O.3 1 UNL1 -0.4359 2 O 1.9931 -0.5925 3.6248 O.3 1 UNL1 -0.5554 3 O -5.4376 -2.6272 -1.9032 O.3 1 UNL1 -0.5664 4 O -4.6688 -0.7055 -2.5846 O.2 1 UNL1 -0.4384 5 O 5.1452 1.6935 -0.3150 O.3 1 UNL1 -0.4295 6 O -5.3215 2.5606 2.1139 O.3 1 UNL1 -0.5772 7 O -6.4136 4.1835 1.0658 O.2 1 UNL1 -0.5074 8 O 7.2360 -1.0714 0.8125 O.3 1 UNL1 -0.5620 9 O 8.7799 0.1804 -1.3226 O.3 1 UNL1 -0.5661 10 O 8.3559 3.0444 -1.1803 O.3 1 UNL1 -0.5544 11 C -1.0027 -1.5776 -0.3800 C.3 1 UNL1 0.0799 12 C 1.3965 -0.5940 -0.9023 C.3 1 UNL1 0.0738 13 C -0.0785 -0.3354 -0.4956 C.3 1 UNL1 -0.1398 14 C -2.3137 -1.1186 0.3937 C.3 1 UNL1 0.0570 15 C 2.0466 -1.7140 -0.0386 C.3 1 UNL1 -0.1357 16 C -0.3074 -2.7120 0.3963 C.3 1 UNL1 -0.3027 17 C 2.5685 -1.3248 1.3722 C.3 1 UNL1 -0.0077 18 C 1.1403 -2.9573 -0.0338 C.3 1 UNL1 -0.2758 19 C -2.9170 0.0848 -0.3055 C.2 1 UNL1 -0.0570 20 C 2.2166 0.7163 -0.7838 C.3 1 UNL1 -0.2913 21 C -0.7580 0.6935 -1.4195 C.3 1 UNL1 -0.2778 22 C -4.3469 0.3794 0.0581 C.3 1 UNL1 -0.1068 23 C -3.2890 -2.3228 0.4773 C.3 1 UNL1 -0.3045 24 C -5.2214 -0.8702 -0.2039 C.3 1 UNL1 -0.0584 25 C 3.3505 0.0135 1.3121 C.3 1 UNL1 0.1231 26 C -1.4135 -2.1175 -1.7622 C.3 1 UNL1 -0.4753 27 C -4.7403 -1.9411 0.7862 C.3 1 UNL1 -0.2896 28 C 1.5505 -1.0130 -2.3836 C.3 1 UNL1 -0.4674 29 C 2.5315 1.1180 0.6518 C.3 1 UNL1 -0.3162 30 C -2.1993 0.8923 -1.0937 C.2 1 UNL1 -0.1648 31 C -2.0224 -0.6563 1.8391 C.3 1 UNL1 -0.4618 32 C -4.9769 1.6002 -0.6209 C.3 1 UNL1 -0.2945 33 C -6.7247 -0.5562 -0.0402 C.3 1 UNL1 -0.2791 34 C 1.4706 -1.1553 2.4370 C.3 1 UNL1 -0.0198 35 C 3.5377 -2.4214 1.8615 C.3 1 UNL1 -0.4579 36 C -6.3273 1.9487 0.0444 C.3 1 UNL1 0.0246 37 C -6.9555 0.7308 0.7545 C.3 1 UNL1 -0.2755 38 C -5.0482 -1.3413 -1.6425 C.2 1 UNL1 0.6186 39 C -7.2913 2.5242 -0.9962 C.3 1 UNL1 -0.4542 40 C -6.0675 3.0329 1.0763 C.2 1 UNL1 0.6139 41 C 5.5374 0.6177 0.5320 C.3 1 UNL1 0.2638 42 C 6.7108 -0.1506 -0.1228 C.3 1 UNL1 0.0314 43 C 7.8720 0.8027 -0.4350 C.3 1 UNL1 0.0688 44 C 6.1559 2.6606 -0.4915 C.3 1 UNL1 -0.0616 45 C 7.3668 2.0370 -1.2074 C.3 1 UNL1 0.0857 46 H 2.6190 -1.2065 4.0537 H 1 UNL1 0.3101 47 H -5.7355 -3.1432 -1.1279 H 1 UNL1 0.3378 48 H -5.1052 3.2479 2.7889 H 1 UNL1 0.3542 49 H 6.5199 -1.6639 1.1311 H 1 UNL1 0.3329 50 H 9.0691 -0.6821 -0.9518 H 1 UNL1 0.3373 51 H 9.1980 2.6861 -1.5397 H 1 UNL1 0.3358 52 H -0.0222 0.1238 0.5263 H 1 UNL1 0.1407 53 H 2.9852 -2.0005 -0.5968 H 1 UNL1 0.1509 54 H -0.8780 -3.6533 0.2630 H 1 UNL1 0.1356 55 H -0.3480 -2.5157 1.4820 H 1 UNL1 0.1352 56 H 1.5822 -3.7400 0.6113 H 1 UNL1 0.1295 57 H 1.1384 -3.3917 -1.0552 H 1 UNL1 0.1421 58 H 1.7011 1.5404 -1.3073 H 1 UNL1 0.1355 59 H 3.1831 0.5902 -1.3231 H 1 UNL1 0.1665 60 H -0.6718 0.3748 -2.4813 H 1 UNL1 0.1583 61 H -0.2253 1.6653 -1.3544 H 1 UNL1 0.1448 62 H -4.3523 0.5884 1.1690 H 1 UNL1 0.1737 63 H -2.9214 -3.0286 1.2464 H 1 UNL1 0.1438 64 H -3.2726 -2.8920 -0.4739 H 1 UNL1 0.1549 65 H 3.6987 0.3173 2.3248 H 1 UNL1 0.1282 66 H -2.1480 -1.4639 -2.2534 H 1 UNL1 0.1682 67 H -1.8583 -3.1156 -1.7042 H 1 UNL1 0.1374 68 H -0.5581 -2.2032 -2.4390 H 1 UNL1 0.1535 69 H -4.8275 -1.5540 1.8216 H 1 UNL1 0.1566 70 H -5.3820 -2.8404 0.7666 H 1 UNL1 0.1266 71 H 1.0472 -1.9629 -2.5960 H 1 UNL1 0.1504 72 H 2.6052 -1.1425 -2.6508 H 1 UNL1 0.1433 73 H 1.1379 -0.2573 -3.0591 H 1 UNL1 0.1465 74 H 1.6118 1.3160 1.2322 H 1 UNL1 0.1465 75 H 3.0980 2.0716 0.6585 H 1 UNL1 0.1588 76 H -2.6388 1.7610 -1.5832 H 1 UNL1 0.1467 77 H -1.4425 0.2743 1.8547 H 1 UNL1 0.1544 78 H -1.4771 -1.4089 2.4148 H 1 UNL1 0.1426 79 H -2.9525 -0.4532 2.3823 H 1 UNL1 0.1474 80 H -5.1193 1.3993 -1.7039 H 1 UNL1 0.1796 81 H -4.2912 2.4680 -0.5734 H 1 UNL1 0.1538 82 H -7.2430 -1.3983 0.4548 H 1 UNL1 0.1402 83 H -7.2104 -0.4561 -1.0342 H 1 UNL1 0.1557 84 H 0.7067 -0.4130 2.1355 H 1 UNL1 0.1522 85 H 0.9858 -2.1156 2.6851 H 1 UNL1 0.1205 86 H 4.3025 -2.6372 1.1053 H 1 UNL1 0.1535 87 H 3.0143 -3.3599 2.0710 H 1 UNL1 0.1454 88 H 4.0653 -2.1178 2.7707 H 1 UNL1 0.1375 89 H -6.5357 0.6140 1.7750 H 1 UNL1 0.1603 90 H -8.0401 0.8960 0.9008 H 1 UNL1 0.1461 91 H -7.5561 1.7754 -1.7520 H 1 UNL1 0.1577 92 H -6.8515 3.3844 -1.5199 H 1 UNL1 0.1640 93 H -8.2217 2.8817 -0.5376 H 1 UNL1 0.1561 94 H 5.7505 1.0009 1.5491 H 1 UNL1 0.1211 95 H 6.3738 -0.7050 -1.0272 H 1 UNL1 0.1593 96 H 8.4289 1.0859 0.4868 H 1 UNL1 0.1510 97 H 6.4426 3.1174 0.4718 H 1 UNL1 0.1379 98 H 5.6602 3.4250 -1.1197 H 1 UNL1 0.1602 99 H 7.1448 1.7797 -2.2667 H 1 UNL1 0.1483 @BOND 1 73 28 1 2 72 28 1 3 71 28 1 4 4 38 2 5 60 21 1 6 68 26 1 7 28 12 1 8 99 45 1 9 66 26 1 10 3 38 1 11 3 47 1 12 26 67 1 13 26 11 1 14 91 39 1 15 80 32 1 16 38 24 1 17 76 30 1 18 51 10 1 19 92 39 1 20 21 61 1 21 21 30 1 22 21 13 1 23 59 20 1 24 9 50 1 25 9 43 1 26 58 20 1 27 45 10 1 28 45 44 1 29 45 43 1 30 98 44 1 31 30 19 2 32 57 18 1 33 83 33 1 34 95 42 1 35 39 93 1 36 39 36 1 37 12 20 1 38 12 13 1 39 12 15 1 40 20 29 1 41 32 81 1 42 32 36 1 43 32 22 1 44 53 15 1 45 13 11 1 46 13 52 1 47 44 5 1 48 44 97 1 49 64 23 1 50 43 42 1 51 43 96 1 52 11 14 1 53 11 16 1 54 5 41 1 55 19 22 1 56 19 14 1 57 24 33 1 58 24 22 1 59 24 27 1 60 42 41 1 61 42 8 1 62 33 82 1 63 33 37 1 64 15 18 1 65 15 17 1 66 18 16 1 67 18 56 1 68 36 37 1 69 36 40 1 70 22 62 1 71 54 16 1 72 14 23 1 73 14 31 1 74 16 55 1 75 23 27 1 76 23 63 1 77 1 41 1 78 1 25 1 79 41 94 1 80 29 75 1 81 29 74 1 82 29 25 1 83 37 90 1 84 37 89 1 85 70 27 1 86 27 69 1 87 8 49 1 88 7 40 2 89 40 6 1 90 86 35 1 91 25 17 1 92 25 65 1 93 17 35 1 94 17 34 1 95 31 77 1 96 31 79 1 97 31 78 1 98 35 87 1 99 35 88 1 100 6 48 1 101 84 34 1 102 34 85 1 103 34 2 1 104 2 46 1