@MOLECULE (3beta)-28-hydroxyurs-12-en-3-yl (2e)-3-(3,4-dihydroxyphenyl)acrylate 100 105 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.9470 0.1450 0.5717 C.3 1 UNL1 -0.1483 2 C -2.9063 1.1648 -0.1004 C.3 1 UNL1 0.0758 3 C -0.4681 0.6141 0.7779 C.3 1 UNL1 0.0747 4 C -4.1965 0.3476 -0.5472 C.3 1 UNL1 0.0515 5 C 0.0268 1.0834 -0.6200 C.3 1 UNL1 -0.1468 6 C -6.2311 -0.7816 0.6558 C.3 1 UNL1 -0.1607 7 C -7.1329 0.3380 0.0882 C.3 1 UNL1 0.0502 8 C -6.4062 -2.1257 -0.1050 C.3 1 UNL1 -0.0912 9 C 2.2604 0.0426 -0.2642 C.3 1 UNL1 0.1170 10 C -7.8944 -2.5451 -0.1238 C.3 1 UNL1 -0.0915 11 C 9.3102 -1.5607 -0.1558 C.ar 1 UNL1 -0.1877 12 C 8.7141 0.7390 0.3392 C.ar 1 UNL1 -0.1271 13 C 10.0622 1.0998 0.3820 C.ar 1 UNL1 -0.2427 14 C -7.0994 1.5265 1.0818 C.3 1 UNL1 -0.0308 15 C -3.3124 2.2869 0.8713 C.3 1 UNL1 -0.4677 16 C -0.3239 1.6722 1.8748 C.3 1 UNL1 -0.4591 17 C -3.8335 -0.7544 -1.5709 C.3 1 UNL1 -0.4592 18 C 1.9114 1.5103 -2.2415 C.3 1 UNL1 -0.4669 19 C 2.0626 2.5619 0.0052 C.3 1 UNL1 -0.4507 20 C -5.5575 -3.2171 0.5595 C.3 1 UNL1 -0.4607 21 C -8.0953 -3.8500 -0.9055 C.3 1 UNL1 -0.4554 22 H -7.8757 3.3464 1.0315 H 1 UNL1 0.3045 23 H 12.4855 -1.8379 -0.2997 H 1 UNL1 0.3417 24 H 12.5706 1.3189 0.2893 H 1 UNL1 0.3403 25 C 8.3339 -0.5774 0.0670 C.ar 1 UNL1 -0.0366 26 C 10.6527 -1.2071 -0.1150 C.ar 1 UNL1 0.1973 27 C 11.0242 0.1265 0.1533 C.ar 1 UNL1 0.1532 28 O 4.1955 -1.8020 -0.2706 O.2 1 UNL1 -0.5242 29 C -2.2516 1.8198 -1.3371 C.3 1 UNL1 -0.2994 30 C -2.5814 -0.3756 1.8731 C.3 1 UNL1 -0.2755 31 C -0.8140 2.2812 -1.0797 C.3 1 UNL1 -0.2732 32 C -5.1932 1.3114 -1.2278 C.3 1 UNL1 -0.2924 33 C 0.3521 -0.6354 1.1977 C.3 1 UNL1 -0.2937 34 C -6.6268 0.7817 -1.2902 C.3 1 UNL1 -0.2777 35 C 1.8590 -0.3880 1.1444 C.3 1 UNL1 -0.3222 36 C -8.5977 -0.1325 0.0012 C.3 1 UNL1 -0.2898 37 C -8.7404 -1.4395 -0.7756 C.3 1 UNL1 -0.2855 38 O -7.9291 2.5271 0.5073 O.3 1 UNL1 -0.5509 39 O 11.5570 -2.1922 -0.3378 O.3 1 UNL1 -0.4446 40 O 12.3657 0.3586 0.1788 O.3 1 UNL1 -0.4869 41 C 4.5388 -0.6436 -0.2492 C.2 1 UNL1 0.6072 42 O 3.6579 0.3833 -0.2528 O.3 1 UNL1 -0.4373 43 C 5.9147 -0.1281 -0.2130 C.2 1 UNL1 -0.2885 44 C 6.9305 -0.9742 0.0115 C.2 1 UNL1 -0.0327 45 C -4.0336 -0.6780 1.7228 C.2 1 UNL1 -0.2226 46 C 1.5525 1.3346 -0.7502 C.3 1 UNL1 0.0660 47 C -4.7814 -0.3557 0.6566 C.2 1 UNL1 -0.0162 48 H -1.8751 -0.7292 -0.1296 H 1 UNL1 0.1424 49 H -0.1921 0.2344 -1.3258 H 1 UNL1 0.1402 50 H -6.5586 -0.9685 1.7118 H 1 UNL1 0.1404 51 H -2.2496 1.1142 -2.1910 H 1 UNL1 0.1401 52 H -2.8611 2.6806 -1.6695 H 1 UNL1 0.1372 53 H -2.0474 -1.2881 2.2105 H 1 UNL1 0.1408 54 H -2.4484 0.3638 2.6918 H 1 UNL1 0.1485 55 H -0.7919 3.0924 -0.3307 H 1 UNL1 0.1397 56 H -0.3969 2.7207 -2.0045 H 1 UNL1 0.1349 57 H -5.2072 2.2887 -0.7071 H 1 UNL1 0.1465 58 H -4.8415 1.5343 -2.2533 H 1 UNL1 0.1370 59 H -4.4633 -1.2007 2.5764 H 1 UNL1 0.1422 60 H 0.0659 -0.9398 2.2217 H 1 UNL1 0.1425 61 H 0.0969 -1.4921 0.5450 H 1 UNL1 0.1417 62 H -6.0651 -1.9907 -1.1577 H 1 UNL1 0.1402 63 H 2.1081 -0.7875 -0.9915 H 1 UNL1 0.1402 64 H -2.4354 2.8051 1.2694 H 1 UNL1 0.1499 65 H -3.9288 3.0482 0.3817 H 1 UNL1 0.1392 66 H -3.8793 1.8994 1.7239 H 1 UNL1 0.1504 67 H -6.6955 -0.0588 -2.0045 H 1 UNL1 0.1369 68 H -7.2943 1.5749 -1.6861 H 1 UNL1 0.1539 69 H -0.9483 1.4417 2.7452 H 1 UNL1 0.1437 70 H 0.7080 1.7421 2.2383 H 1 UNL1 0.1462 71 H -0.6028 2.6715 1.5225 H 1 UNL1 0.1471 72 H -3.3521 -1.6123 -1.0884 H 1 UNL1 0.1490 73 H -4.7328 -1.1316 -2.0720 H 1 UNL1 0.1496 74 H -3.1619 -0.3865 -2.3527 H 1 UNL1 0.1456 75 H 2.4061 -1.3122 1.4227 H 1 UNL1 0.1589 76 H 2.1688 0.3731 1.8835 H 1 UNL1 0.1498 77 H -9.0122 -0.2575 1.0194 H 1 UNL1 0.1368 78 H -9.2083 0.6653 -0.4675 H 1 UNL1 0.1557 79 H -8.2382 -2.6953 0.9258 H 1 UNL1 0.1319 80 H -7.5157 1.2489 2.0649 H 1 UNL1 0.1100 81 H -6.0790 1.9249 1.2117 H 1 UNL1 0.1239 82 H 1.5507 2.4672 -2.6311 H 1 UNL1 0.1456 83 H 2.9993 1.4954 -2.3820 H 1 UNL1 0.1541 84 H 1.4874 0.7159 -2.8626 H 1 UNL1 0.1435 85 H 2.0159 2.4274 1.0903 H 1 UNL1 0.1484 86 H 3.1143 2.7612 -0.2396 H 1 UNL1 0.1525 87 H 1.4863 3.4570 -0.2464 H 1 UNL1 0.1415 88 H -8.4393 -1.2992 -1.8297 H 1 UNL1 0.1383 89 H -9.8031 -1.7435 -0.8059 H 1 UNL1 0.1335 90 H -5.8853 -3.4149 1.5846 H 1 UNL1 0.1416 91 H -5.6093 -4.1585 0.0035 H 1 UNL1 0.1419 92 H -4.4997 -2.9283 0.6004 H 1 UNL1 0.1543 93 H -7.6389 -4.7015 -0.3905 H 1 UNL1 0.1424 94 H -9.1597 -4.0794 -1.0248 H 1 UNL1 0.1406 95 H -7.6552 -3.7912 -1.9060 H 1 UNL1 0.1430 96 H 6.0313 0.9410 -0.3770 H 1 UNL1 0.1805 97 H 6.7345 -2.0479 0.1572 H 1 UNL1 0.1753 98 H 9.0353 -2.5947 -0.3653 H 1 UNL1 0.1834 99 H 7.9554 1.4982 0.5285 H 1 UNL1 0.1623 100 H 10.3486 2.1259 0.5932 H 1 UNL1 0.1615 @BOND 1 84 18 1 2 82 18 1 3 83 18 1 4 74 17 1 5 58 32 1 6 18 46 1 7 51 29 1 8 73 17 1 9 56 31 1 10 67 34 1 11 95 21 1 12 88 37 1 13 68 34 1 14 52 29 1 15 17 72 1 16 17 4 1 17 29 31 1 18 29 2 1 19 49 5 1 20 34 32 1 21 34 7 1 22 32 57 1 23 32 4 1 24 62 8 1 25 31 5 1 26 31 55 1 27 94 21 1 28 63 9 1 29 21 93 1 30 21 10 1 31 89 37 1 32 37 10 1 33 37 36 1 34 46 5 1 35 46 9 1 36 46 19 1 37 5 3 1 38 4 2 1 39 4 47 1 40 78 36 1 41 96 43 1 42 98 11 1 43 39 23 1 44 39 26 1 45 28 41 2 46 9 42 1 47 9 35 1 48 42 41 1 49 41 43 1 50 87 19 1 51 86 19 1 52 43 44 2 53 11 26 ar 54 11 25 ar 55 48 1 1 56 10 8 1 57 10 79 1 58 26 27 ar 59 8 20 1 60 8 6 1 61 2 1 1 62 2 15 1 63 36 7 1 64 36 77 1 65 91 20 1 66 19 85 1 67 44 25 1 68 44 97 1 69 25 12 ar 70 7 6 1 71 7 14 1 72 27 40 1 73 27 13 ar 74 40 24 1 75 12 13 ar 76 12 99 1 77 65 15 1 78 13 100 1 79 38 22 1 80 38 14 1 81 61 33 1 82 20 92 1 83 20 90 1 84 1 3 1 85 1 30 1 86 6 47 1 87 6 50 1 88 47 45 2 89 3 33 1 90 3 16 1 91 15 64 1 92 15 66 1 93 14 81 1 94 14 80 1 95 35 33 1 96 35 75 1 97 35 76 1 98 33 60 1 99 71 16 1 100 45 30 1 101 45 59 1 102 30 53 1 103 30 54 1 104 16 70 1 105 16 69 1