@MOLECULE (3beta,5xi,9xi,14xi,18xi)-3-hydroxyolean-12-ene-28,29-dioic acid 81 85 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.1580 0.9416 -0.6990 C.3 1 UNL1 0.0493 2 C 1.1947 0.9341 0.1331 C.3 1 UNL1 0.0776 3 C -2.5240 -0.0442 -0.6371 C.3 1 UNL1 -0.1059 4 C 3.2459 -0.7145 0.4964 C.3 1 UNL1 0.0764 5 C -3.1006 1.3554 -0.3218 C.3 1 UNL1 -0.0114 6 C 1.7509 -0.5169 0.0750 C.3 1 UNL1 -0.1495 7 C 4.0694 0.3012 -0.3437 C.3 1 UNL1 -0.1516 8 C -4.8709 -1.0369 -0.5668 C.3 1 UNL1 0.0289 9 C 5.9305 -1.3497 -0.6629 C.3 1 UNL1 0.1345 10 C 0.0869 0.6436 -2.1965 C.3 1 UNL1 -0.4607 11 C 0.8988 1.3689 1.5796 C.3 1 UNL1 -0.4725 12 C 3.4544 -0.5885 2.0071 C.3 1 UNL1 -0.4589 13 C 6.2395 0.9961 -1.4191 C.3 1 UNL1 -0.4663 14 C 6.2625 0.5219 1.0188 C.3 1 UNL1 -0.4476 15 C -4.9871 -1.3429 -2.0643 C.3 1 UNL1 -0.4552 16 H 7.6085 -2.4093 -0.5759 H 1 UNL1 0.3080 17 O -2.9760 0.8778 2.0981 O.2 1 UNL1 -0.5087 18 O -5.2981 -3.1803 0.5541 O.2 1 UNL1 -0.5096 19 C -3.4211 -1.1524 -0.0662 C.3 1 UNL1 -0.3066 20 C -0.7994 2.3442 -0.5871 C.3 1 UNL1 -0.2988 21 C 2.1920 1.9396 -0.4820 C.3 1 UNL1 -0.3016 22 C 0.7972 -1.4391 0.8504 C.3 1 UNL1 -0.2808 23 C -2.2502 2.3996 -1.0655 C.3 1 UNL1 -0.2809 24 C 3.6657 -2.1478 0.0685 C.3 1 UNL1 -0.2940 25 C -4.5663 1.4670 -0.7865 C.3 1 UNL1 -0.2808 26 C 3.6255 1.7261 0.0127 C.3 1 UNL1 -0.2697 27 C -5.4382 0.3473 -0.2172 C.3 1 UNL1 -0.2793 28 C 5.1735 -2.3678 0.1952 C.3 1 UNL1 -0.3333 29 O -3.2313 2.9657 1.4042 O.3 1 UNL1 -0.5791 30 O -6.9865 -1.7711 0.2349 O.3 1 UNL1 -0.5700 31 O 7.3282 -1.4866 -0.4469 O.3 1 UNL1 -0.5688 32 C -3.0747 1.6300 1.1662 C.2 1 UNL1 0.6414 33 C -5.6751 -2.1181 0.1366 C.2 1 UNL1 0.6174 34 H -3.2392 3.1932 2.3639 H 1 UNL1 0.3509 35 H -7.5436 -2.4559 0.6778 H 1 UNL1 0.3527 36 C -0.6292 -1.2138 0.4773 C.2 1 UNL1 -0.1731 37 C 5.6101 0.1280 -0.3065 C.3 1 UNL1 0.0741 38 C -1.0822 -0.1522 -0.2002 C.2 1 UNL1 -0.0547 39 H 3.7802 0.1204 -1.4157 H 1 UNL1 0.1353 40 H -2.5253 -0.1574 -1.7574 H 1 UNL1 0.1520 41 H 1.7107 -0.8275 -1.0028 H 1 UNL1 0.1371 42 H -1.2902 -2.0062 0.8297 H 1 UNL1 0.1538 43 H -3.0153 -2.1482 -0.3387 H 1 UNL1 0.1619 44 H -3.4023 -1.1165 1.0462 H 1 UNL1 0.1833 45 H -0.7679 2.7001 0.4626 H 1 UNL1 0.1557 46 H -0.1931 3.0696 -1.1620 H 1 UNL1 0.1435 47 H 2.1852 1.8644 -1.5861 H 1 UNL1 0.1368 48 H 1.8721 2.9730 -0.2533 H 1 UNL1 0.1359 49 H 1.0670 -2.4999 0.6712 H 1 UNL1 0.1418 50 H 0.9098 -1.2846 1.9461 H 1 UNL1 0.1588 51 H -2.3084 2.2283 -2.1561 H 1 UNL1 0.1408 52 H -2.6571 3.4177 -0.8980 H 1 UNL1 0.1568 53 H 3.1316 -2.8916 0.6889 H 1 UNL1 0.1419 54 H 3.3484 -2.3378 -0.9734 H 1 UNL1 0.1351 55 H -4.9787 2.4533 -0.4900 H 1 UNL1 0.1553 56 H -4.6056 1.4517 -1.8927 H 1 UNL1 0.1472 57 H 3.6947 1.9027 1.1008 H 1 UNL1 0.1437 58 H 4.2940 2.4732 -0.4531 H 1 UNL1 0.1357 59 H 5.7435 -1.5357 -1.7450 H 1 UNL1 0.1099 60 H -6.4755 0.4444 -0.5962 H 1 UNL1 0.1591 61 H -5.5197 0.4486 0.8848 H 1 UNL1 0.1576 62 H 5.4342 -3.3967 -0.1124 H 1 UNL1 0.1331 63 H 5.4987 -2.2835 1.2499 H 1 UNL1 0.1562 64 H -0.8411 0.7233 -2.7711 H 1 UNL1 0.1413 65 H 0.8008 1.3429 -2.6426 H 1 UNL1 0.1457 66 H 0.4715 -0.3716 -2.3462 H 1 UNL1 0.1497 67 H -0.0059 0.8839 1.9699 H 1 UNL1 0.1626 68 H 1.7205 1.1128 2.2542 H 1 UNL1 0.1539 69 H 0.7545 2.4504 1.6633 H 1 UNL1 0.1381 70 H 2.7270 -1.1843 2.5691 H 1 UNL1 0.1448 71 H 4.4485 -0.9394 2.3091 H 1 UNL1 0.1487 72 H 3.3715 0.4506 2.3473 H 1 UNL1 0.1503 73 H 6.1902 2.0611 -1.1751 H 1 UNL1 0.1429 74 H 7.3007 0.7404 -1.5441 H 1 UNL1 0.1615 75 H 5.7481 0.8488 -2.3841 H 1 UNL1 0.1371 76 H 5.9892 -0.1567 1.8323 H 1 UNL1 0.1455 77 H 7.3583 0.4768 0.9351 H 1 UNL1 0.1609 78 H 5.9894 1.5375 1.3178 H 1 UNL1 0.1387 79 H -4.6051 -2.3436 -2.3034 H 1 UNL1 0.1567 80 H -6.0289 -1.2917 -2.4049 H 1 UNL1 0.1562 81 H -4.4138 -0.6264 -2.6637 H 1 UNL1 0.1555 @BOND 1 64 10 1 2 81 15 1 3 65 10 1 4 80 15 1 5 75 13 1 6 66 10 1 7 79 15 1 8 10 1 1 9 51 23 1 10 15 8 1 11 56 25 1 12 40 3 1 13 59 9 1 14 47 21 1 15 74 13 1 16 13 73 1 17 13 37 1 18 39 7 1 19 46 20 1 20 23 52 1 21 23 20 1 22 23 5 1 23 41 6 1 24 54 24 1 25 25 55 1 26 25 5 1 27 25 27 1 28 1 20 1 29 1 38 1 30 1 2 1 31 9 31 1 32 9 37 1 33 9 28 1 34 3 5 1 35 3 38 1 36 3 19 1 37 60 27 1 38 20 45 1 39 16 31 1 40 8 27 1 41 8 19 1 42 8 33 1 43 21 48 1 44 21 26 1 45 21 2 1 46 58 26 1 47 7 37 1 48 7 26 1 49 7 4 1 50 43 19 1 51 5 32 1 52 37 14 1 53 27 61 1 54 38 36 2 55 62 28 1 56 19 44 1 57 26 57 1 58 24 28 1 59 24 4 1 60 24 53 1 61 6 2 1 62 6 4 1 63 6 22 1 64 2 11 1 65 33 30 1 66 33 18 2 67 28 63 1 68 30 35 1 69 36 42 1 70 36 22 1 71 4 12 1 72 49 22 1 73 22 50 1 74 77 14 1 75 14 78 1 76 14 76 1 77 32 29 1 78 32 17 2 79 29 34 1 80 11 69 1 81 11 67 1 82 11 68 1 83 12 71 1 84 12 72 1 85 12 70 1