@MOLECULE methyl (3beta,18beta)-3-acetoxy-27-(benzoyloxy)lup-20(29)-en-28-oate 102 107 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -5.2636 -0.3994 0.2907 C.3 1 UNL1 0.1159 2 C -2.6095 -1.5199 -0.4935 C.3 1 UNL1 0.0777 3 C -3.0491 -0.0592 -0.8010 C.3 1 UNL1 -0.1482 4 C -1.0941 -1.4468 -0.1032 C.3 1 UNL1 -0.1491 5 C -0.1543 -0.7450 -1.1284 C.3 1 UNL1 0.0809 6 C 1.8230 -1.8980 0.0169 C.3 1 UNL1 -0.1372 7 C 1.2552 -0.5238 -0.4330 C.3 1 UNL1 0.0150 8 C 3.2741 -1.9384 0.5502 C.3 1 UNL1 -0.1205 9 C 4.2339 -1.0213 -0.2739 C.3 1 UNL1 -0.0218 10 C 3.6979 -1.7323 2.0498 C.3 1 UNL1 -0.1376 11 C 2.0440 5.1311 1.0409 C.ar 1 UNL1 -0.0808 12 C 1.7664 6.4123 0.5721 C.ar 1 UNL1 -0.1805 13 C 0.8984 6.5863 -0.5055 C.ar 1 UNL1 -0.1023 14 C 0.3094 5.4815 -1.1200 C.ar 1 UNL1 -0.1815 15 C 0.5832 4.1973 -0.6557 C.ar 1 UNL1 -0.0783 16 C 1.1560 0.3888 0.7994 C.3 1 UNL1 -0.0496 17 C -5.1631 -0.4539 -2.2474 C.3 1 UNL1 -0.4507 18 C -4.8590 1.6820 -1.0101 C.3 1 UNL1 -0.4677 19 C -8.9316 -0.2359 0.5241 C.3 1 UNL1 -0.5135 20 C -2.8748 -2.5128 -1.6275 C.3 1 UNL1 -0.4597 21 C 0.0317 -1.5660 -2.4152 C.3 1 UNL1 -0.4685 22 C 6.5070 -1.9212 -3.0278 C.3 1 UNL1 -0.1725 23 C 2.3037 -2.9803 3.7432 C.3 1 UNL1 -0.4674 24 C 1.4479 4.0276 0.4264 C.ar 1 UNL1 -0.1455 25 O -7.1749 -0.3386 2.1833 O.2 1 UNL1 -0.5236 26 O 4.1937 -2.7082 -2.0470 O.2 1 UNL1 -0.5231 27 O 2.5568 2.4425 1.8395 O.2 1 UNL1 -0.5318 28 C -4.9052 -1.8516 0.5966 C.3 1 UNL1 -0.3232 29 C -3.3920 -1.9917 0.7640 C.3 1 UNL1 -0.2939 30 C -2.2252 0.4969 -1.9698 C.3 1 UNL1 -0.2744 31 C -0.7630 0.6181 -1.5255 C.3 1 UNL1 -0.2959 32 C 0.8492 -2.6223 0.9508 C.3 1 UNL1 -0.2880 33 C -0.5132 -2.8167 0.2770 C.3 1 UNL1 -0.2817 34 C 2.2529 0.0886 -1.4346 C.3 1 UNL1 -0.2884 35 C 3.6248 0.2870 -0.7992 C.3 1 UNL1 -0.2844 36 C 5.3869 -0.6644 0.6913 C.3 1 UNL1 -0.2799 37 C 4.6844 -0.5447 2.0468 C.3 1 UNL1 -0.2788 38 C -7.5306 -0.3117 1.0324 C.2 1 UNL1 0.6290 39 C 4.7318 -1.7944 -1.4765 C.2 1 UNL1 0.5780 40 C 1.7596 2.6896 0.9653 C.2 1 UNL1 0.6128 41 C 2.6772 -1.6543 3.1439 C.2 1 UNL1 0.0696 42 O -6.6691 -0.3400 -0.0088 O.3 1 UNL1 -0.4465 43 O 5.9325 -1.3029 -1.8821 O.3 1 UNL1 -0.4110 44 O 1.0203 1.7433 0.3496 O.3 1 UNL1 -0.4235 45 C -4.5736 0.1647 -0.9798 C.3 1 UNL1 0.0630 46 C 2.2009 -0.5289 3.6819 C.2 1 UNL1 -0.3977 47 H 3.5848 -3.0045 0.3427 H 1 UNL1 0.1440 48 H -1.0722 -0.8109 0.8248 H 1 UNL1 0.1381 49 H -2.7710 0.5416 0.1107 H 1 UNL1 0.1428 50 H 1.8823 -2.5108 -0.9346 H 1 UNL1 0.1642 51 H -5.4233 -2.1747 1.5225 H 1 UNL1 0.1562 52 H -5.2838 -2.5169 -0.2013 H 1 UNL1 0.1502 53 H -5.0605 0.2525 1.1710 H 1 UNL1 0.1407 54 H -3.1455 -3.0481 0.9811 H 1 UNL1 0.1425 55 H -3.0641 -1.4153 1.6501 H 1 UNL1 0.1423 56 H -2.3180 -0.1423 -2.8639 H 1 UNL1 0.1371 57 H -2.5998 1.4907 -2.2762 H 1 UNL1 0.1335 58 H -0.7238 1.3216 -0.6709 H 1 UNL1 0.1553 59 H -0.1631 1.0787 -2.3301 H 1 UNL1 0.1347 60 H 1.2659 -3.6046 1.2397 H 1 UNL1 0.1364 61 H 0.7139 -2.0528 1.8894 H 1 UNL1 0.1512 62 H -1.1902 -3.3539 0.9659 H 1 UNL1 0.1345 63 H -0.4151 -3.4670 -0.6107 H 1 UNL1 0.1420 64 H 2.3524 -0.5649 -2.3240 H 1 UNL1 0.1493 65 H 1.8718 1.0589 -1.8075 H 1 UNL1 0.1504 66 H 3.5558 1.0197 0.0335 H 1 UNL1 0.1692 67 H 4.3162 0.7547 -1.5296 H 1 UNL1 0.1473 68 H -6.1994 -0.1237 -2.3976 H 1 UNL1 0.1513 69 H -4.5910 -0.1716 -3.1361 H 1 UNL1 0.1414 70 H -5.1902 -1.5468 -2.1979 H 1 UNL1 0.1496 71 H -4.3636 2.2092 -0.1889 H 1 UNL1 0.1459 72 H -4.5226 2.1342 -1.9482 H 1 UNL1 0.1458 73 H -5.9349 1.8750 -0.9276 H 1 UNL1 0.1510 74 H -9.5807 -0.9361 1.0723 H 1 UNL1 0.1838 75 H -9.3403 0.7757 0.6741 H 1 UNL1 0.1831 76 H -9.0041 -0.4685 -0.5490 H 1 UNL1 0.1821 77 H -3.8972 -2.9066 -1.5973 H 1 UNL1 0.1435 78 H -2.7452 -2.0542 -2.6140 H 1 UNL1 0.1467 79 H -2.2048 -3.3777 -1.5732 H 1 UNL1 0.1469 80 H 0.6588 -1.0422 -3.1446 H 1 UNL1 0.1430 81 H 0.4935 -2.5411 -2.2271 H 1 UNL1 0.1500 82 H -0.9237 -1.7545 -2.9128 H 1 UNL1 0.1496 83 H 0.2587 0.2097 1.4168 H 1 UNL1 0.1387 84 H 2.0596 0.2794 1.4302 H 1 UNL1 0.1730 85 H 5.8515 -1.7920 -3.8952 H 1 UNL1 0.1388 86 H 7.4509 -1.3798 -3.1550 H 1 UNL1 0.1433 87 H 6.6798 -2.9857 -2.8379 H 1 UNL1 0.1386 88 H 2.7228 4.9822 1.8851 H 1 UNL1 0.1736 89 H 2.2261 7.2768 1.0469 H 1 UNL1 0.1556 90 H 0.6801 7.5897 -0.8687 H 1 UNL1 0.1478 91 H -0.3656 5.6227 -1.9619 H 1 UNL1 0.1552 92 H 0.1227 3.3298 -1.1362 H 1 UNL1 0.1734 93 H 6.1602 -1.4510 0.7070 H 1 UNL1 0.1449 94 H 5.9074 0.2603 0.3971 H 1 UNL1 0.1522 95 H 4.1601 0.4264 2.1372 H 1 UNL1 0.1660 96 H 5.3838 -0.5917 2.8936 H 1 UNL1 0.1391 97 H 4.3250 -2.6422 2.2867 H 1 UNL1 0.1408 98 H 1.5052 -0.5114 4.5039 H 1 UNL1 0.1471 99 H 2.4710 0.4689 3.3638 H 1 UNL1 0.1704 100 H 2.3902 -3.8113 3.0322 H 1 UNL1 0.1526 101 H 2.9653 -3.2108 4.5913 H 1 UNL1 0.1548 102 H 1.2760 -2.9877 4.1292 H 1 UNL1 0.1551 @BOND 1 85 22 1 2 86 22 1 3 80 21 1 4 69 17 1 5 22 87 1 6 22 43 1 7 82 21 1 8 56 30 1 9 78 20 1 10 21 81 1 11 21 5 1 12 68 17 1 13 59 31 1 14 64 34 1 15 57 30 1 16 17 70 1 17 17 45 1 18 26 39 2 19 30 31 1 20 30 3 1 21 91 14 1 22 72 18 1 23 43 39 1 24 65 34 1 25 20 77 1 26 20 79 1 27 20 2 1 28 67 35 1 29 31 5 1 30 31 58 1 31 39 9 1 32 34 35 1 33 34 7 1 34 92 15 1 35 5 7 1 36 5 4 1 37 14 15 ar 38 14 13 ar 39 18 45 1 40 18 73 1 41 18 71 1 42 45 3 1 43 45 1 1 44 50 6 1 45 90 13 1 46 3 2 1 47 3 49 1 48 35 9 1 49 35 66 1 50 15 24 ar 51 63 33 1 52 76 19 1 53 13 12 ar 54 2 4 1 55 2 29 1 56 7 6 1 57 7 16 1 58 9 8 1 59 9 36 1 60 52 28 1 61 4 33 1 62 4 48 1 63 42 1 1 64 42 38 1 65 6 8 1 66 6 32 1 67 33 32 1 68 33 62 1 69 1 28 1 70 1 53 1 71 47 8 1 72 44 16 1 73 44 40 1 74 94 36 1 75 24 40 1 76 24 11 ar 77 19 75 1 78 19 38 1 79 19 74 1 80 8 10 1 81 12 11 ar 82 12 89 1 83 28 29 1 84 28 51 1 85 36 93 1 86 36 37 1 87 29 54 1 88 29 55 1 89 16 83 1 90 16 84 1 91 32 60 1 92 32 61 1 93 40 27 2 94 38 25 2 95 11 88 1 96 37 10 1 97 37 95 1 98 37 96 1 99 10 97 1 100 10 41 1 101 100 23 1 102 41 46 2 103 41 23 1 104 99 46 1 105 46 98 1 106 23 102 1 107 23 101 1