@MOLECULE (2beta,3beta)-2,3-dihydroxyolean-12-en-28-oic acid 82 86 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.0287 -0.3545 -1.1596 O.3 1 UNL1111111111 -0.5561 2 O -5.3100 -2.9491 -0.5485 O.3 1 UNL1111111111 -0.5748 3 O 4.2495 3.0118 -0.6685 O.3 1 UNL1111111111 -0.5750 4 O 3.0432 1.8064 -2.0882 O.2 1 UNL1111111111 -0.5100 5 C -0.4699 0.8705 0.1810 C.3 1 UNL1111111111 0.0795 6 C -1.2526 -0.3866 -0.2929 C.3 1 UNL1111111111 -0.1483 7 C -2.7946 -0.2237 -0.5261 C.3 1 UNL1111111111 0.0871 8 C 0.9467 0.3636 0.6923 C.3 1 UNL1111111111 0.0569 9 C -3.3832 0.4430 0.7468 C.3 1 UNL1111111111 -0.1504 10 C -1.2243 1.5728 1.3282 C.3 1 UNL1111111111 -0.3035 11 C -2.7002 1.7964 0.9912 C.3 1 UNL1111111111 -0.2665 12 C 1.6270 -0.3881 -0.4266 C.2 1 UNL1111111111 -0.0395 13 C -4.9327 0.5688 0.7861 C.3 1 UNL1111111111 0.0683 14 C 3.1325 -0.5042 -0.4618 C.3 1 UNL1111111111 -0.1194 15 C -0.5509 -0.9825 -1.5254 C.3 1 UNL1111111111 -0.2752 16 C -3.3848 -1.6576 -0.6714 C.3 1 UNL1111111111 -0.3332 17 C 1.7700 1.5738 1.1867 C.3 1 UNL1111111111 -0.2980 18 C 3.8444 0.7794 0.0093 C.3 1 UNL1111111111 -0.0050 19 C -0.2573 1.8819 -0.9579 C.3 1 UNL1111111111 -0.4745 20 C 3.2618 1.2689 1.3402 C.3 1 UNL1111111111 -0.2735 21 C -5.6097 -0.6756 0.1521 C.3 1 UNL1111111111 0.0716 22 C -3.1275 0.5553 -1.7991 C.3 1 UNL1111111111 -0.4715 23 C -4.6593 -1.8864 0.1412 C.3 1 UNL1111111111 0.0976 24 C 0.9325 -1.0223 -1.3821 C.2 1 UNL1111111111 -0.1867 25 C 0.8032 -0.6238 1.8748 C.3 1 UNL1111111111 -0.4611 26 C 3.5499 -1.7330 0.3684 C.3 1 UNL1111111111 -0.2995 27 C 5.3697 0.5684 0.0928 C.3 1 UNL1111111111 -0.2795 28 C 5.0745 -1.9423 0.4092 C.3 1 UNL1111111111 0.1141 29 C -5.3619 0.6014 2.2725 C.3 1 UNL1111111111 -0.4754 30 C -5.4745 1.8312 0.1110 C.3 1 UNL1111111111 -0.4448 31 C 5.7469 -0.6553 0.9279 C.3 1 UNL1111111111 -0.2889 32 C 3.6267 1.8565 -1.0393 C.2 1 UNL1111111111 0.6239 33 C 5.6129 -2.3262 -0.9757 C.3 1 UNL1111111111 -0.4621 34 C 5.3842 -3.0895 1.3904 C.3 1 UNL1111111111 -0.4736 35 H -1.1684 -1.1365 0.5389 H 1 UNL1111111111 0.1371 36 H -3.1008 -0.2289 1.6004 H 1 UNL1111111111 0.1340 37 H -0.7445 2.5423 1.5542 H 1 UNL1111111111 0.1359 38 H -1.1517 0.9791 2.2594 H 1 UNL1111111111 0.1350 39 H -3.1920 2.3335 1.8233 H 1 UNL1111111111 0.1299 40 H -2.8010 2.4533 0.1084 H 1 UNL1111111111 0.1476 41 H 3.4515 -0.6854 -1.5251 H 1 UNL1111111111 0.1574 42 H -0.7946 -0.3803 -2.4298 H 1 UNL1111111111 0.1595 43 H -0.9409 -1.9995 -1.7311 H 1 UNL1111111111 0.1405 44 H -2.6440 -2.4265 -0.3825 H 1 UNL1111111111 0.1500 45 H -3.5979 -1.8714 -1.7399 H 1 UNL1111111111 0.1668 46 H 1.3641 1.9219 2.1557 H 1 UNL1111111111 0.1413 47 H 1.6496 2.4296 0.4936 H 1 UNL1111111111 0.1510 48 H -1.1661 2.0266 -1.5496 H 1 UNL1111111111 0.1531 49 H 0.0357 2.8670 -0.5837 H 1 UNL1111111111 0.1364 50 H 0.5287 1.5543 -1.6542 H 1 UNL1111111111 0.1713 51 H 3.8013 2.1764 1.6839 H 1 UNL1111111111 0.1529 52 H 3.4273 0.5046 2.1229 H 1 UNL1111111111 0.1483 53 H -6.5550 -0.9236 0.6898 H 1 UNL1111111111 0.1188 54 H -4.2115 0.5577 -1.9858 H 1 UNL1111111111 0.1723 55 H -2.8142 1.6030 -1.7344 H 1 UNL1111111111 0.1498 56 H -2.6521 0.1209 -2.6849 H 1 UNL1111111111 0.1431 57 H -4.4341 -2.2232 1.1761 H 1 UNL1111111111 0.1183 58 H 1.4357 -1.5889 -2.1656 H 1 UNL1111111111 0.1434 59 H 0.4542 -1.6062 1.5371 H 1 UNL1111111111 0.1501 60 H 1.7643 -0.7787 2.3765 H 1 UNL1111111111 0.1441 61 H 0.1021 -0.2582 2.6311 H 1 UNL1111111111 0.1439 62 H 3.1674 -1.6339 1.4015 H 1 UNL1111111111 0.1451 63 H 3.0562 -2.6322 -0.0468 H 1 UNL1111111111 0.1446 64 H 5.8465 1.4751 0.5180 H 1 UNL1111111111 0.1540 65 H 5.7898 0.4645 -0.9275 H 1 UNL1111111111 0.1463 66 H -6.4416 0.7566 2.3713 H 1 UNL1111111111 0.1472 67 H -4.8718 1.4237 2.8050 H 1 UNL1111111111 0.1506 68 H -5.1061 -0.3255 2.7934 H 1 UNL1111111111 0.1381 69 H -5.1218 1.9177 -0.9244 H 1 UNL1111111111 0.1631 70 H -5.1841 2.7403 0.6437 H 1 UNL1111111111 0.1373 71 H -6.5708 1.8071 0.0580 H 1 UNL1111111111 0.1517 72 H 6.8457 -0.7798 0.9292 H 1 UNL1111111111 0.1378 73 H 5.4634 -0.4901 1.9848 H 1 UNL1111111111 0.1382 74 H -5.9156 -1.1358 -1.7460 H 1 UNL1111111111 0.3296 75 H 5.4135 -1.5480 -1.7203 H 1 UNL1111111111 0.1496 76 H 6.6955 -2.4858 -0.9516 H 1 UNL1111111111 0.1418 77 H 5.1503 -3.2500 -1.3390 H 1 UNL1111111111 0.1445 78 H 4.9139 -4.0243 1.0680 H 1 UNL1111111111 0.1459 79 H 6.4610 -3.2724 1.4597 H 1 UNL1111111111 0.1438 80 H 5.0215 -2.8692 2.3988 H 1 UNL1111111111 0.1414 81 H -6.1162 -3.2328 -0.0797 H 1 UNL1111111111 0.3145 82 H 4.1453 3.7419 -1.3214 H 1 UNL1111111111 0.3499 @BOND 1 1 21 1 2 1 74 1 3 2 23 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 19 1 12 6 7 1 13 6 15 1 14 6 35 1 15 7 9 1 16 7 16 1 17 7 22 1 18 8 12 1 19 8 17 1 20 8 25 1 21 9 11 1 22 9 13 1 23 9 36 1 24 10 11 1 25 10 37 1 26 10 38 1 27 11 39 1 28 11 40 1 29 12 14 1 30 12 24 2 31 13 21 1 32 13 29 1 33 13 30 1 34 14 18 1 35 14 26 1 36 14 41 1 37 15 24 1 38 15 42 1 39 15 43 1 40 16 23 1 41 16 44 1 42 16 45 1 43 17 20 1 44 17 46 1 45 17 47 1 46 18 20 1 47 18 27 1 48 18 32 1 49 19 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