@MOLECULE (3beta,22alpha)-3,24-dihydroxy-22,29-epoxyoleana-11,13(18)-dien-29-one 78 83 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.1622 -0.5867 -0.1130 C.3 1 UNL1 -0.1686 2 C 0.5367 0.8184 0.1248 C.3 1 UNL1 0.0784 3 C 2.6571 -0.7402 0.3115 C.3 1 UNL1 0.0797 4 C -0.8976 0.7958 -0.5391 C.3 1 UNL1 0.0512 5 C 3.4328 0.3672 -0.4583 C.3 1 UNL1 -0.1424 6 C -3.7315 1.3355 0.3016 C.3 1 UNL1 0.0392 7 C 4.9754 0.2796 -0.3649 C.3 1 UNL1 -0.0411 8 C -5.1827 1.1035 -0.2089 C.3 1 UNL1 0.1000 9 C -5.2979 -1.1152 0.5109 C.3 1 UNL1 -0.0105 10 C 5.4133 -1.1469 -0.7981 C.3 1 UNL1 0.1439 11 C 5.5203 0.6135 1.0338 C.3 1 UNL1 -0.0059 12 C 0.3744 1.1431 1.6196 C.3 1 UNL1 -0.4654 13 C 2.8139 -0.7075 1.8325 C.3 1 UNL1 -0.4602 14 C -0.8657 0.3213 -2.0088 C.3 1 UNL1 -0.4591 15 C -3.7671 2.1142 1.6260 C.3 1 UNL1 -0.4540 16 C 5.5943 1.2668 -1.3726 C.3 1 UNL1 -0.4522 17 C -6.0967 -2.3298 0.9232 C.3 1 UNL1 -0.4511 18 H 7.0162 -1.6130 0.3004 H 1 UNL1 0.3218 19 H 7.3481 0.3731 0.3104 H 1 UNL1 0.3358 20 O -4.9535 -1.9085 -1.8222 O.2 1 UNL1 -0.4425 21 C 1.4307 1.8910 -0.5256 C.3 1 UNL1 -0.2962 22 C 2.8958 1.7571 -0.0900 C.3 1 UNL1 -0.2731 23 C -1.5084 2.2118 -0.5243 C.3 1 UNL1 -0.2888 24 C 3.1593 -2.1089 -0.2236 C.3 1 UNL1 -0.2935 25 C -3.0138 2.1670 -0.7760 C.3 1 UNL1 -0.2876 26 C 4.6712 -2.2693 -0.0693 C.3 1 UNL1 -0.3347 27 O 6.8116 -1.2819 -0.5972 O.3 1 UNL1 -0.5805 28 O 6.9059 0.8938 1.0163 O.3 1 UNL1 -0.5749 29 C 0.2586 -1.6341 0.4508 C.2 1 UNL1 -0.1313 30 C -1.0681 -1.4618 0.5456 C.2 1 UNL1 -0.1998 31 C -3.8989 -1.0635 1.1563 C.3 1 UNL1 -0.2929 32 C -5.9938 0.2369 0.7712 C.3 1 UNL1 -0.3454 33 C -1.7508 -0.2097 0.2121 C.2 1 UNL1 -0.0213 34 C -5.0903 -1.0447 -1.0093 C.2 1 UNL1 0.5804 35 O -5.0877 0.2817 -1.3915 O.3 1 UNL1 -0.4139 36 C -3.0421 0.0072 0.5290 C.2 1 UNL1 -0.0659 37 H 1.1661 -0.7442 -1.2328 H 1 UNL1 0.1596 38 H 3.1933 0.2066 -1.5473 H 1 UNL1 0.1426 39 H -5.6813 2.0254 -0.5455 H 1 UNL1 0.1459 40 H 1.3647 1.8242 -1.6277 H 1 UNL1 0.1403 41 H 1.0628 2.8998 -0.2614 H 1 UNL1 0.1389 42 H 0.7270 -2.5692 0.7495 H 1 UNL1 0.1439 43 H 2.9939 1.9443 0.9943 H 1 UNL1 0.1401 44 H 3.4953 2.5464 -0.5821 H 1 UNL1 0.1413 45 H -1.3074 2.7153 0.4401 H 1 UNL1 0.1403 46 H -1.0199 2.8381 -1.2949 H 1 UNL1 0.1412 47 H -1.6949 -2.2794 0.9069 H 1 UNL1 0.1495 48 H 2.6465 -2.9315 0.3095 H 1 UNL1 0.1434 49 H 2.8796 -2.2226 -1.2885 H 1 UNL1 0.1415 50 H -3.2172 1.7289 -1.7769 H 1 UNL1 0.1645 51 H -3.4259 3.1917 -0.8073 H 1 UNL1 0.1372 52 H -3.9907 -0.8793 2.2457 H 1 UNL1 0.1578 53 H -3.4295 -2.0661 1.0682 H 1 UNL1 0.1611 54 H -5.9324 0.5659 1.8155 H 1 UNL1 0.1612 55 H -7.0638 0.2146 0.5120 H 1 UNL1 0.1562 56 H 1.3302 1.3916 2.0896 H 1 UNL1 0.1494 57 H -0.2883 1.9999 1.7803 H 1 UNL1 0.1396 58 H -0.0556 0.2989 2.1703 H 1 UNL1 0.1542 59 H 5.3242 -1.2595 -1.9042 H 1 UNL1 0.1421 60 H 1.9289 -1.1228 2.3314 H 1 UNL1 0.1537 61 H 3.6705 -1.2946 2.1786 H 1 UNL1 0.1419 62 H 2.9475 0.3116 2.2110 H 1 UNL1 0.1495 63 H -0.6281 -0.7457 -2.0922 H 1 UNL1 0.1544 64 H -1.8533 0.4407 -2.4757 H 1 UNL1 0.1618 65 H -0.1465 0.8866 -2.6060 H 1 UNL1 0.1426 66 H 4.9925 -3.2489 -0.4757 H 1 UNL1 0.1503 67 H 4.9514 -2.2892 1.0009 H 1 UNL1 0.1444 68 H 5.0787 1.5406 1.4427 H 1 UNL1 0.1368 69 H 5.3720 -0.2102 1.7534 H 1 UNL1 0.1151 70 H -2.7510 2.3763 1.9478 H 1 UNL1 0.1560 71 H -4.3355 3.0444 1.5315 H 1 UNL1 0.1456 72 H -4.2081 1.5256 2.4369 H 1 UNL1 0.1452 73 H 5.5884 2.2924 -0.9851 H 1 UNL1 0.1548 74 H 6.6452 1.0188 -1.5774 H 1 UNL1 0.1605 75 H 5.0684 1.2616 -2.3317 H 1 UNL1 0.1419 76 H -6.2190 -2.3850 2.0112 H 1 UNL1 0.1520 77 H -7.1006 -2.3287 0.4778 H 1 UNL1 0.1568 78 H -5.6098 -3.2603 0.5933 H 1 UNL1 0.1672 @BOND 1 65 14 1 2 64 14 1 3 75 16 1 4 63 14 1 5 14 4 1 6 59 10 1 7 20 34 2 8 50 25 1 9 40 21 1 10 74 16 1 11 38 5 1 12 35 34 1 13 35 8 1 14 16 73 1 15 16 7 1 16 46 23 1 17 49 24 1 18 37 1 1 19 34 9 1 20 51 25 1 21 10 27 1 22 10 7 1 23 10 26 1 24 25 23 1 25 25 6 1 26 27 18 1 27 44 22 1 28 39 8 1 29 4 23 1 30 4 2 1 31 4 33 1 32 21 41 1 33 21 22 1 34 21 2 1 35 23 45 1 36 66 26 1 37 5 7 1 38 5 22 1 39 5 3 1 40 7 11 1 41 24 26 1 42 24 48 1 43 24 3 1 44 8 6 1 45 8 32 1 46 1 2 1 47 1 3 1 48 1 29 1 49 22 43 1 50 26 67 1 51 2 12 1 52 33 36 2 53 33 30 1 54 6 36 1 55 6 15 1 56 19 28 1 57 3 13 1 58 29 30 2 59 29 42 1 60 77 17 1 61 9 32 1 62 9 17 1 63 9 31 1 64 55 32 1 65 36 31 1 66 30 47 1 67 78 17 1 68 32 54 1 69 17 76 1 70 28 11 1 71 11 68 1 72 11 69 1 73 53 31 1 74 31 52 1 75 71 15 1 76 12 57 1 77 12 56 1 78 12 58 1 79 15 70 1 80 15 72 1 81 13 61 1 82 13 62 1 83 13 60 1