@MOLECULE (5xi,18alpha)-3,22-dihydroxyolean-12-en-29-oic acid 82 86 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.2782 1.2527 0.0355 O.3 1 UNL11 -0.5692 2 O -4.9503 -2.6580 -0.4720 O.3 1 UNL11 -0.5627 3 O -4.7221 2.6874 1.3915 O.3 1 UNL11 -0.5609 4 O -5.6438 0.7537 1.9755 O.2 1 UNL11 -0.5239 5 C 1.0193 -0.8424 0.2213 C.3 1 UNL11 0.0760 6 C 1.6750 0.4572 -0.3316 C.3 1 UNL11 -0.1492 7 C 3.2023 0.3969 -0.6706 C.3 1 UNL11 0.0743 8 C -0.3961 -0.4423 0.7946 C.3 1 UNL11 0.0478 9 C 3.9366 -0.2069 0.5559 C.3 1 UNL11 -0.1474 10 C 1.8980 -1.4297 1.3457 C.3 1 UNL11 -0.3014 11 C -1.1806 0.3244 -0.2473 C.2 1 UNL11 -0.0101 12 C 3.3564 -1.5830 0.9084 C.3 1 UNL11 -0.2710 13 C -2.6618 0.2157 -0.0406 C.3 1 UNL11 -0.1500 14 C 5.4891 -0.2521 0.4432 C.3 1 UNL11 0.0708 15 C -3.0808 -1.2157 -0.4722 C.3 1 UNL11 0.0672 16 C -1.2180 -1.6727 1.2717 C.3 1 UNL11 -0.2878 17 C 0.8555 0.9954 -1.5184 C.3 1 UNL11 -0.2787 18 C 3.6807 1.8707 -0.8718 C.3 1 UNL11 -0.2999 19 C -2.1765 -2.2598 0.2265 C.3 1 UNL11 -0.2939 20 C 0.8365 -1.9070 -0.8690 C.3 1 UNL11 -0.4642 21 C -0.6120 0.9995 -1.2498 C.2 1 UNL11 -0.2145 22 C 5.9715 0.9399 -0.4258 C.3 1 UNL11 0.1378 23 C 3.4916 -0.3771 -1.9612 C.3 1 UNL11 -0.4627 24 C -0.2631 0.5058 2.0127 C.3 1 UNL11 -0.4611 25 C 5.0589 2.1591 -0.2706 C.3 1 UNL11 -0.3332 26 C -3.5100 1.2804 -0.7444 C.3 1 UNL11 -0.2923 27 C -4.5497 -1.3793 -0.0079 C.3 1 UNL11 0.1310 28 C -4.9950 1.1162 -0.3680 C.3 1 UNL11 0.0270 29 C -5.4845 -0.3185 -0.6191 C.3 1 UNL11 -0.3489 30 C 6.0782 -0.1213 1.8604 C.3 1 UNL11 -0.4489 31 C 6.0282 -1.5482 -0.1788 C.3 1 UNL11 -0.4653 32 C -2.9768 -1.4187 -1.9887 C.3 1 UNL11 -0.4517 33 C -5.8530 2.1070 -1.1633 C.3 1 UNL11 -0.4556 34 C -5.1739 1.4382 1.1046 C.2 1 UNL11 0.6224 35 H 1.5935 1.2130 0.4966 H 1 UNL11 0.1401 36 H 3.7067 0.4794 1.4156 H 1 UNL11 0.1426 37 H 1.8599 -0.7853 2.2438 H 1 UNL11 0.1401 38 H 1.4992 -2.4102 1.6645 H 1 UNL11 0.1363 39 H 3.9428 -2.0440 1.7256 H 1 UNL11 0.1350 40 H 3.4338 -2.2775 0.0534 H 1 UNL11 0.1421 41 H -2.8638 0.3175 1.0626 H 1 UNL11 0.1521 42 H -1.8100 -1.3943 2.1662 H 1 UNL11 0.1392 43 H -0.5301 -2.4657 1.6184 H 1 UNL11 0.1397 44 H 1.0438 0.3776 -2.4238 H 1 UNL11 0.1512 45 H 1.1971 2.0167 -1.7793 H 1 UNL11 0.1394 46 H 2.9528 2.5745 -0.4251 H 1 UNL11 0.1402 47 H 3.6870 2.1074 -1.9516 H 1 UNL11 0.1389 48 H -1.5947 -2.8118 -0.5359 H 1 UNL11 0.1482 49 H -2.8063 -3.0379 0.7030 H 1 UNL11 0.1521 50 H 0.0849 -1.5979 -1.6047 H 1 UNL11 0.1529 51 H 0.5146 -2.8641 -0.4459 H 1 UNL11 0.1434 52 H 1.7676 -2.0966 -1.4117 H 1 UNL11 0.1470 53 H -1.1969 1.5692 -1.9668 H 1 UNL11 0.1424 54 H 6.0666 0.6489 -1.4956 H 1 UNL11 0.1137 55 H 3.2867 -1.4482 -1.8448 H 1 UNL11 0.1511 56 H 4.5397 -0.2808 -2.2636 H 1 UNL11 0.1446 57 H 2.8857 -0.0165 -2.7992 H 1 UNL11 0.1431 58 H 0.1690 -0.0054 2.8779 H 1 UNL11 0.1455 59 H -1.2401 0.8973 2.3179 H 1 UNL11 0.1469 60 H 0.3636 1.3750 1.7834 H 1 UNL11 0.1491 61 H 5.5082 3.0439 -0.7552 H 1 UNL11 0.1344 62 H 4.9723 2.4227 0.8011 H 1 UNL11 0.1528 63 H -3.1524 2.2922 -0.4662 H 1 UNL11 0.1632 64 H -3.3945 1.2119 -1.8424 H 1 UNL11 0.1560 65 H -4.6172 -1.3745 1.1042 H 1 UNL11 0.1302 66 H -5.5719 -0.5018 -1.7084 H 1 UNL11 0.1660 67 H -6.5051 -0.4494 -0.2107 H 1 UNL11 0.1534 68 H 5.8630 0.8593 2.2966 H 1 UNL11 0.1441 69 H 5.8856 -2.4056 0.4868 H 1 UNL11 0.1455 70 H 5.5452 -1.7847 -1.1302 H 1 UNL11 0.1427 71 H 7.1074 -1.4611 -0.3630 H 1 UNL11 0.1548 72 H 5.6885 -0.8912 2.5312 H 1 UNL11 0.1363 73 H 7.1725 -0.2165 1.8374 H 1 UNL11 0.1620 74 H -1.9536 -1.2439 -2.3405 H 1 UNL11 0.1468 75 H -3.2655 -2.4443 -2.2570 H 1 UNL11 0.1606 76 H -3.6356 -0.7486 -2.5473 H 1 UNL11 0.1405 77 H -5.7604 1.9358 -2.2422 H 1 UNL11 0.1555 78 H -5.5486 3.1451 -0.9689 H 1 UNL11 0.1659 79 H -6.9159 2.0235 -0.9087 H 1 UNL11 0.1522 80 H 7.6390 2.0162 -0.4481 H 1 UNL11 0.3070 81 H -5.8372 -2.8814 -0.1346 H 1 UNL11 0.3116 82 H -4.8275 2.9354 2.3422 H 1 UNL11 0.3518 @BOND 1 1 22 1 2 1 80 1 3 2 27 1 4 2 81 1 5 3 34 1 6 3 82 1 7 4 34 2 8 5 6 1 9 5 10 1 10 5 20 1 11 6 7 1 12 6 17 1 13 6 35 1 14 7 9 1 15 7 18 1 16 7 23 1 17 8 5 1 18 8 11 1 19 8 16 1 20 8 24 1 21 9 12 1 22 9 14 1 23 9 36 1 24 10 12 1 25 10 37 1 26 10 38 1 27 11 13 1 28 11 21 2 29 12 39 1 30 12 40 1 31 13 15 1 32 13 26 1 33 13 41 1 34 14 22 1 35 14 30 1 36 14 31 1 37 15 19 1 38 15 27 1 39 15 32 1 40 16 19 1 41 16 42 1 42 16 43 1 43 17 21 1 44 17 44 1 45 17 45 1 46 18 25 1 47 18 46 1 48 18 47 1 49 19 48 1 50 19 49 1 51 20 50 1 52 20 51 1 53 20 52 1 54 21 53 1 55 22 25 1 56 22 54 1 57 23 55 1 58 23 56 1 59 23 57 1 60 24 58 1 61 24 59 1 62 24 60 1 63 25 61 1 64 25 62 1 65 26 28 1 66 26 63 1 67 26 64 1 68 27 29 1 69 27 65 1 70 28 29 1 71 28 33 1 72 28 34 1 73 29 66 1 74 29 67 1 75 30 68 1 76 30 72 1 77 30 73 1 78 31 69 1 79 31 70 1 80 31 71 1 81 32 74 1 82 32 75 1 83 32 76 1 84 33 77 1 85 33 78 1 86 33 79 1