@MOLECULE methyl (3beta)-3-acetoxy-27-(benzoyloxy)olean-12-en-28-oate 102 107 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.1064 1.7139 0.1745 C.3 1 UNL1 0.0833 2 C -0.7759 0.6797 -0.5786 C.3 1 UNL1 -0.1446 3 C 1.4096 0.9359 0.6501 C.3 1 UNL1 0.0104 4 C -2.2700 1.0738 -0.8262 C.3 1 UNL1 0.0784 5 C -2.8396 1.4863 0.5598 C.3 1 UNL1 -0.1483 6 C 3.5375 -0.0500 -0.5014 C.3 1 UNL1 -0.1212 7 C 4.3775 1.0459 0.1860 C.3 1 UNL1 -0.0112 8 C -5.0285 0.3792 0.0690 C.3 1 UNL1 0.1173 9 C -1.0050 -4.4563 0.7674 C.ar 1 UNL1 -0.0762 10 C 0.3747 -3.3181 -0.8711 C.ar 1 UNL1 -0.0783 11 C -1.1922 -5.5083 -0.1255 C.ar 1 UNL1 -0.1798 12 C 0.1833 -4.3723 -1.7601 C.ar 1 UNL1 -0.1815 13 C -0.5976 -5.4658 -1.3863 C.ar 1 UNL1 -0.1010 14 C 1.0708 -0.1868 1.6690 C.3 1 UNL1 -0.0432 15 C 0.5215 2.8811 -0.7378 C.3 1 UNL1 -0.4742 16 C -2.4308 2.1436 -1.9080 C.3 1 UNL1 -0.4602 17 C -4.7940 1.7606 2.1228 C.3 1 UNL1 -0.4682 18 C -4.9069 2.9112 -0.0796 C.3 1 UNL1 -0.4510 19 C 5.2702 -3.1456 1.0955 C.3 1 UNL1 -0.4714 20 C 5.7521 -2.1429 -1.1392 C.3 1 UNL1 -0.4641 21 C 4.7039 4.5986 -0.7778 C.3 1 UNL1 -0.1733 22 C -8.6950 0.2352 -0.2107 C.3 1 UNL1 -0.5145 23 C -0.2182 -3.3656 0.3915 C.ar 1 UNL1 -0.1455 24 O 4.2504 2.2811 -1.9265 O.2 1 UNL1 -0.5153 25 O -0.6428 -2.1134 2.3977 O.2 1 UNL1 -0.5132 26 O -6.9908 -1.4667 0.0068 O.2 1 UNL1 -0.5227 27 C -0.6311 2.3016 1.3975 C.3 1 UNL1 -0.3036 28 C -0.0624 0.2555 -1.8731 C.3 1 UNL1 -0.2737 29 C 2.3463 1.9204 1.3875 C.3 1 UNL1 -0.3019 30 C -2.0716 2.7105 1.0755 C.3 1 UNL1 -0.2700 31 C -3.0130 -0.2078 -1.2912 C.3 1 UNL1 -0.2928 32 C 3.7777 1.4027 1.5494 C.3 1 UNL1 -0.2723 33 C 3.7170 -1.4159 0.1825 C.3 1 UNL1 -0.2887 34 C 5.8533 0.6120 0.3020 C.3 1 UNL1 -0.2869 35 C -4.5289 -0.0168 -1.3186 C.3 1 UNL1 -0.3188 36 C 6.0095 -0.7558 0.9702 C.3 1 UNL1 -0.2864 37 C 4.3918 2.2611 -0.7315 C.2 1 UNL1 0.5774 38 C -0.0522 -2.2625 1.3555 C.2 1 UNL1 0.5962 39 C -7.3116 -0.3080 -0.0718 C.2 1 UNL1 0.6293 40 O 0.8827 -1.3872 0.9142 O.3 1 UNL1 -0.4078 41 O -6.4245 0.7104 -0.0421 O.3 1 UNL1 -0.4479 42 O 4.6522 3.3929 -0.0237 O.3 1 UNL1 -0.4124 43 C 1.3877 -0.0159 -1.6588 C.2 1 UNL1 -0.1839 44 C -4.3782 1.6683 0.6381 C.3 1 UNL1 0.0669 45 C 5.1906 -1.8536 0.2594 C.3 1 UNL1 0.1151 46 C 2.0702 0.3000 -0.5484 C.2 1 UNL1 -0.0194 47 H -0.8324 -0.2268 0.0789 H 1 UNL1 0.1466 48 H -2.6104 0.6304 1.2553 H 1 UNL1 0.1474 49 H 3.9183 -0.1447 -1.5567 H 1 UNL1 0.1615 50 H -0.6514 1.5736 2.2324 H 1 UNL1 0.1394 51 H -0.0770 3.1770 1.7840 H 1 UNL1 0.1358 52 H -0.5555 -0.6433 -2.2969 H 1 UNL1 0.1417 53 H -0.1652 1.0452 -2.6492 H 1 UNL1 0.1529 54 H 2.3843 2.8870 0.8445 H 1 UNL1 0.1601 55 H 1.9258 2.1658 2.3811 H 1 UNL1 0.1419 56 H -2.0878 3.5298 0.3352 H 1 UNL1 0.1403 57 H -2.5511 3.1207 1.9831 H 1 UNL1 0.1348 58 H 1.8830 -0.4772 -2.5134 H 1 UNL1 0.1441 59 H -2.6609 -0.5014 -2.2972 H 1 UNL1 0.1419 60 H -2.7609 -1.0551 -0.6242 H 1 UNL1 0.1439 61 H 1.9101 -0.3992 2.3538 H 1 UNL1 0.1348 62 H 0.1714 0.0415 2.2711 H 1 UNL1 0.1525 63 H 3.8051 0.5154 2.2106 H 1 UNL1 0.1497 64 H 4.3970 2.1711 2.0540 H 1 UNL1 0.1511 65 H -0.3334 3.2805 -1.2910 H 1 UNL1 0.1528 66 H 0.9474 3.7161 -0.1734 H 1 UNL1 0.1363 67 H 1.2702 2.5731 -1.4791 H 1 UNL1 0.1625 68 H -4.9186 -0.4675 0.7851 H 1 UNL1 0.1446 69 H 3.2920 -1.3891 1.2034 H 1 UNL1 0.1512 70 H 3.1207 -2.1744 -0.3595 H 1 UNL1 0.1467 71 H -1.8668 1.8932 -2.8131 H 1 UNL1 0.1435 72 H -3.4778 2.2572 -2.2123 H 1 UNL1 0.1469 73 H -2.0935 3.1285 -1.5661 H 1 UNL1 0.1461 74 H 6.3137 0.5825 -0.7069 H 1 UNL1 0.1503 75 H 6.4222 1.3741 0.8696 H 1 UNL1 0.1452 76 H -5.0256 -0.9564 -1.6365 H 1 UNL1 0.1561 77 H -4.8239 0.7418 -2.0661 H 1 UNL1 0.1482 78 H -4.4743 2.7059 2.5714 H 1 UNL1 0.1445 79 H -5.8841 1.7066 2.2244 H 1 UNL1 0.1509 80 H -4.3657 0.9477 2.7184 H 1 UNL1 0.1480 81 H -4.8475 2.8129 -1.1684 H 1 UNL1 0.1479 82 H -5.9646 3.0811 0.1598 H 1 UNL1 0.1510 83 H -4.3530 3.8095 0.2076 H 1 UNL1 0.1411 84 H 7.0783 -1.0391 0.9880 H 1 UNL1 0.1371 85 H 5.6987 -0.6922 2.0302 H 1 UNL1 0.1389 86 H 4.6906 -3.9520 0.6332 H 1 UNL1 0.1479 87 H 6.3022 -3.4960 1.1900 H 1 UNL1 0.1407 88 H 4.8767 -2.9989 2.1062 H 1 UNL1 0.1432 89 H 5.7213 -1.2566 -1.7822 H 1 UNL1 0.1498 90 H 6.7938 -2.4741 -1.0898 H 1 UNL1 0.1399 91 H 5.1774 -2.9288 -1.6406 H 1 UNL1 0.1449 92 H 5.4953 4.5408 -1.5326 H 1 UNL1 0.1393 93 H 3.7367 4.7843 -1.2570 H 1 UNL1 0.1393 94 H 4.9288 5.3567 -0.0201 H 1 UNL1 0.1417 95 H -8.7135 1.3328 -0.2866 H 1 UNL1 0.1814 96 H -9.1806 -0.1752 -1.1096 H 1 UNL1 0.1829 97 H -9.3108 -0.0551 0.6546 H 1 UNL1 0.1829 98 H -1.4729 -4.4749 1.7549 H 1 UNL1 0.1715 99 H 0.9814 -2.4534 -1.1614 H 1 UNL1 0.1814 100 H -1.8051 -6.3610 0.1596 H 1 UNL1 0.1546 101 H 0.6418 -4.3421 -2.7462 H 1 UNL1 0.1541 102 H -0.7467 -6.2894 -2.0828 H 1 UNL1 0.1452 @BOND 1 71 16 1 2 101 12 1 3 53 28 1 4 58 43 1 5 59 31 1 6 52 28 1 7 72 16 1 8 102 13 1 9 77 35 1 10 24 37 2 11 16 73 1 12 16 4 1 13 28 43 1 14 28 2 1 15 89 20 1 16 12 13 ar 17 12 10 ar 18 43 46 2 19 91 20 1 20 76 35 1 21 49 6 1 22 92 21 1 23 67 15 1 24 13 11 ar 25 35 31 1 26 35 8 1 27 31 4 1 28 31 60 1 29 65 15 1 30 93 21 1 31 81 18 1 32 99 10 1 33 20 90 1 34 20 45 1 35 96 22 1 36 10 23 ar 37 4 2 1 38 4 5 1 39 21 42 1 40 21 94 1 41 15 66 1 42 15 1 1 43 37 42 1 44 37 7 1 45 74 34 1 46 2 47 1 47 2 1 1 48 46 6 1 49 46 3 1 50 6 33 1 51 6 7 1 52 70 33 1 53 95 22 1 54 22 39 1 55 22 97 1 56 11 100 1 57 11 9 ar 58 18 82 1 59 18 83 1 60 18 44 1 61 39 41 1 62 39 26 2 63 41 8 1 64 8 44 1 65 8 68 1 66 1 3 1 67 1 27 1 68 33 45 1 69 33 69 1 70 7 34 1 71 7 32 1 72 45 36 1 73 45 19 1 74 34 75 1 75 34 36 1 76 56 30 1 77 23 9 ar 78 23 38 1 79 5 44 1 80 5 30 1 81 5 48 1 82 86 19 1 83 44 17 1 84 3 29 1 85 3 14 1 86 9 98 1 87 54 29 1 88 40 38 1 89 40 14 1 90 36 84 1 91 36 85 1 92 30 27 1 93 30 57 1 94 19 87 1 95 19 88 1 96 38 25 2 97 29 32 1 98 29 55 1 99 27 51 1 100 27 50 1 101 32 64 1 102 32 63 1 103 14 62 1 104 14 61 1 105 17 79 1 106 17 78 1 107 17 80 1