@MOLECULE (5xi,9xi,16alpha,17xi,18xi)-3,16-dihydroxyolean-12-en-28-oic acid 82 86 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4013 -3.0663 0.8595 O.3 1 UNL1111111111 -0.5651 2 O 7.1674 1.0990 0.6982 O.3 1 UNL1111111111 -0.5660 3 O -4.0603 -2.1441 -1.5798 O.3 1 UNL1111111111 -0.6100 4 O -2.9829 -0.3014 -2.1642 O.2 1 UNL1111111111 -0.4930 5 C 0.8239 -0.7391 -0.1772 C.3 1 UNL1111111111 0.0816 6 C 1.5377 0.6391 -0.0826 C.3 1 UNL1111111111 -0.1490 7 C 3.0481 0.6822 -0.4955 C.3 1 UNL1111111111 0.0721 8 C -0.5320 -0.6168 0.6424 C.3 1 UNL1111111111 0.0596 9 C 3.7505 -0.4378 0.3217 C.3 1 UNL1111111111 -0.1468 10 C 1.6996 -1.8564 0.4301 C.3 1 UNL1111111111 -0.2998 11 C -1.3278 0.5828 0.1606 C.2 1 UNL1111111111 -0.0569 12 C 3.1491 -1.7964 -0.0615 C.3 1 UNL1111111111 -0.2738 13 C 5.3005 -0.4286 0.2916 C.3 1 UNL1111111111 0.0372 14 C -2.7858 0.6269 0.5587 C.3 1 UNL1111111111 -0.1091 15 C 0.6981 1.6807 -0.8363 C.3 1 UNL1111111111 -0.2806 16 C -1.3159 -1.9380 0.4936 C.3 1 UNL1111111111 -0.3634 17 C -3.4989 -0.7020 0.2169 C.3 1 UNL1111111111 -0.0907 18 C 3.6174 2.0526 -0.0329 C.3 1 UNL1111111111 -0.2946 19 C -2.7581 -1.8259 0.9903 C.3 1 UNL1111111111 0.1620 20 C 0.4956 -1.1105 -1.6333 C.3 1 UNL1111111111 -0.4749 21 C -0.7481 1.6054 -0.4791 C.2 1 UNL1111111111 -0.1679 22 C 5.7609 0.9914 0.7251 C.3 1 UNL1111111111 0.1388 23 C 3.2538 0.5684 -2.0079 C.3 1 UNL1111111111 -0.4580 24 C 5.1431 2.1083 -0.1230 C.3 1 UNL1111111111 -0.3291 25 C -0.2748 -0.3799 2.1485 C.3 1 UNL1111111111 -0.4608 26 C -3.5537 1.8156 -0.0435 C.3 1 UNL1111111111 -0.3136 27 C -4.9676 -0.6680 0.6674 C.3 1 UNL1111111111 -0.2669 28 C -5.0335 1.8611 0.3890 C.3 1 UNL1111111111 0.1178 29 C -5.7170 0.5186 0.0613 C.3 1 UNL1111111111 -0.2991 30 C 5.9076 -0.8282 -1.0554 C.3 1 UNL1111111111 -0.4605 31 C 5.8315 -1.4097 1.3580 C.3 1 UNL1111111111 -0.4644 32 C -3.4485 -0.9537 -1.2712 C.2 1 UNL1111111111 0.6496 33 C -5.1537 2.1818 1.8864 C.3 1 UNL1111111111 -0.4637 34 C -5.7355 2.9764 -0.4088 C.3 1 UNL1111111111 -0.4723 35 H 1.5268 0.9255 1.0032 H 1 UNL1111111111 0.1382 36 H 3.4794 -0.2481 1.3978 H 1 UNL1111111111 0.1374 37 H 1.2677 -2.8453 0.1891 H 1 UNL1111111111 0.1384 38 H 1.6982 -1.7923 1.5349 H 1 UNL1111111111 0.1387 39 H 3.7283 -2.6226 0.3900 H 1 UNL1111111111 0.1361 40 H 3.1967 -1.9600 -1.1525 H 1 UNL1111111111 0.1417 41 H -2.8137 0.7472 1.6772 H 1 UNL1111111111 0.1533 42 H 0.8004 1.5424 -1.9352 H 1 UNL1111111111 0.1576 43 H 1.0825 2.6999 -0.6284 H 1 UNL1111111111 0.1394 44 H -0.8047 -2.7470 1.0516 H 1 UNL1111111111 0.1629 45 H -1.3254 -2.2802 -0.5585 H 1 UNL1111111111 0.1583 46 H 3.3021 2.2594 1.0068 H 1 UNL1111111111 0.1368 47 H 3.1828 2.8618 -0.6487 H 1 UNL1111111111 0.1410 48 H -2.8106 -1.6476 2.0900 H 1 UNL1111111111 0.1459 49 H 0.2576 -2.1728 -1.7446 H 1 UNL1111111111 0.1390 50 H -0.3629 -0.5372 -2.0122 H 1 UNL1111111111 0.1678 51 H 1.3354 -0.9099 -2.3028 H 1 UNL1111111111 0.1513 52 H -1.3119 2.4756 -0.8137 H 1 UNL1111111111 0.1466 53 H 5.5463 1.1547 1.8073 H 1 UNL1111111111 0.1387 54 H 3.0892 -0.4539 -2.3677 H 1 UNL1111111111 0.1496 55 H 2.5768 1.2291 -2.5610 H 1 UNL1111111111 0.1453 56 H 4.2712 0.8482 -2.3021 H 1 UNL1111111111 0.1448 57 H 5.4809 2.0365 -1.1717 H 1 UNL1111111111 0.1416 58 H 5.5140 3.0883 0.2361 H 1 UNL1111111111 0.1490 59 H -1.2136 -0.2875 2.7037 H 1 UNL1111111111 0.1427 60 H 0.2855 -1.2037 2.6020 H 1 UNL1111111111 0.1475 61 H 0.2882 0.5450 2.3189 H 1 UNL1111111111 0.1504 62 H -3.0642 2.7627 0.2535 H 1 UNL1111111111 0.1438 63 H -3.4935 1.7728 -1.1509 H 1 UNL1111111111 0.1663 64 H -5.0175 -0.6274 1.7731 H 1 UNL1111111111 0.1501 65 H -5.4688 -1.6201 0.3926 H 1 UNL1111111111 0.1633 66 H -5.7882 0.3978 -1.0371 H 1 UNL1111111111 0.1442 67 H -6.7606 0.5285 0.4272 H 1 UNL1111111111 0.1411 68 H 5.4235 -1.7263 -1.4560 H 1 UNL1111111111 0.1513 69 H 5.8041 -0.0414 -1.8091 H 1 UNL1111111111 0.1445 70 H 6.9757 -1.0575 -0.9586 H 1 UNL1111111111 0.1439 71 H 5.3215 -1.2866 2.3181 H 1 UNL1111111111 0.1422 72 H 5.7108 -2.4510 1.0469 H 1 UNL1111111111 0.1431 73 H 6.9022 -1.2403 1.5366 H 1 UNL1111111111 0.1599 74 H -3.6828 -3.2181 -0.0682 H 1 UNL1111111111 0.3391 75 H -6.2022 2.2459 2.1952 H 1 UNL1111111111 0.1425 76 H -4.6769 1.4166 2.5068 H 1 UNL1111111111 0.1441 77 H -4.6812 3.1401 2.1259 H 1 UNL1111111111 0.1427 78 H -5.6733 2.7997 -1.4878 H 1 UNL1111111111 0.1480 79 H -6.7958 3.0461 -0.1469 H 1 UNL1111111111 0.1436 80 H -5.2831 3.9532 -0.2098 H 1 UNL1111111111 0.1449 81 H 7.5223 0.9350 -0.1945 H 1 UNL1111111111 0.3128 82 H -4.0520 -2.3587 -2.5416 H 1 UNL1111111111 0.3597 @BOND 1 1 19 1 2 1 74 1 3 2 22 1 4 2 81 1 5 3 32 1 6 3 82 1 7 4 32 2 8 5 6 1 9 5 8 1 10 5 10 1 11 5 20 1 12 6 7 1 13 6 15 1 14 6 35 1 15 7 9 1 16 7 18 1 17 7 23 1 18 8 11 1 19 8 16 1 20 8 25 1 21 9 12 1 22 9 13 1 23 9 36 1 24 10 12 1 25 10 37 1 26 10 38 1 27 11 14 1 28 11 21 2 29 12 39 1 30 12 40 1 31 13 22 1 32 13 30 1 33 13 31 1 34 14 17 1 35 14 26 1 36 14 41 1 37 15 21 1 38 15 42 1 39 15 43 1 40 16 19 1 41 16 44 1 42 16 45 1 43 17 19 1 44 17 27 1 45 17 32 1 46 18 24 1 47 18 46 1 48 18 47 1 49 19 48 1 50 20 49 1 51 20 50 1 52 20 51 1 53 21 52 1 54 22 24 1 55 22 53 1 56 23 54 1 57 23 55 1 58 23 56 1 59 24 57 1 60 24 58 1 61 25 59 1 62 25 60 1 63 25 61 1 64 26 28 1 65 26 62 1 66 26 63 1 67 27 29 1 68 27 64 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 69 1 77 30 70 1 78 31 71 1 79 31 72 1 80 31 73 1 81 33 75 1 82 33 76 1 83 33 77 1 84 34 78 1 85 34 79 1 86 34 80 1