@MOLECULE (3beta,20beta)-3,20-dihydroxyursan-28-oic acid 84 88 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -5.7176 1.2695 -0.2032 C.3 1 UNL1 0.1350 2 C -3.0499 0.2589 0.7149 C.3 1 UNL1 0.0766 3 C -3.6925 -0.1366 -0.6464 C.3 1 UNL1 -0.1520 4 C -1.5157 0.4219 0.4434 C.3 1 UNL1 -0.1483 5 C -0.8105 -0.8121 -0.1924 C.3 1 UNL1 0.0694 6 C 1.4093 0.1043 0.6375 C.3 1 UNL1 -0.1401 7 C 0.6540 -0.3628 -0.6359 C.3 1 UNL1 0.0616 8 C 2.9422 0.3315 0.4952 C.3 1 UNL1 -0.1297 9 C 3.5493 -0.9878 -0.0652 C.3 1 UNL1 -0.0155 10 C 4.9757 1.5693 -0.4354 C.3 1 UNL1 0.3239 11 C 3.4248 1.5446 -0.3298 C.3 1 UNL1 -0.1213 12 C -5.9058 -1.2372 0.1345 C.3 1 UNL1 -0.4477 13 C -5.7159 -0.2748 -2.1489 C.3 1 UNL1 -0.4662 14 C 5.6883 1.9268 0.8711 C.3 1 UNL1 -0.5089 15 C -3.3363 -0.7174 1.8589 C.3 1 UNL1 -0.4570 16 C -0.7313 -1.9996 0.7837 C.3 1 UNL1 -0.4708 17 C 2.9696 2.8955 0.2304 C.3 1 UNL1 -0.4458 18 C 0.5825 0.7447 -1.6994 C.3 1 UNL1 -0.4654 19 H -7.5119 1.9836 0.2628 H 1 UNL1 0.3076 20 H 6.1588 2.8067 -1.4613 H 1 UNL1 0.3151 21 O 3.2160 -2.0015 2.1493 O.2 1 UNL1 -0.5288 22 C -5.1373 1.6775 1.1538 C.3 1 UNL1 -0.3345 23 C -3.6091 1.6554 1.1064 C.3 1 UNL1 -0.2948 24 C -3.1006 -1.4635 -1.1386 C.3 1 UNL1 -0.2722 25 C -1.6064 -1.2855 -1.4307 C.3 1 UNL1 -0.3010 26 C 0.6864 1.2831 1.3024 C.3 1 UNL1 -0.2778 27 C -0.7432 0.8863 1.6899 C.3 1 UNL1 -0.2821 28 C 1.3936 -1.5663 -1.2658 C.3 1 UNL1 -0.3049 29 C 2.9006 -1.3460 -1.4081 C.3 1 UNL1 -0.2681 30 C 5.0861 -0.9229 -0.1975 C.3 1 UNL1 -0.2843 31 C 5.5227 0.2656 -1.0416 C.3 1 UNL1 -0.3371 32 O -7.1317 1.1685 -0.1077 O.3 1 UNL1 -0.5689 33 O 5.2126 2.5984 -1.3918 O.3 1 UNL1 -0.5899 34 O 3.3577 -3.3242 0.3744 O.3 1 UNL1 -0.5612 35 C 3.3329 -2.0942 0.9544 C.2 1 UNL1 0.6254 36 H 3.2577 -4.0638 1.0220 H 1 UNL1 0.3494 37 C -5.2438 -0.1293 -0.6852 C.3 1 UNL1 0.0739 38 H -3.3746 0.6562 -1.3781 H 1 UNL1 0.1351 39 H -1.4441 1.2464 -0.3155 H 1 UNL1 0.1368 40 H 1.3275 -0.7478 1.3739 H 1 UNL1 0.1541 41 H 3.3298 0.4735 1.5392 H 1 UNL1 0.1522 42 H -5.4929 2.6854 1.4345 H 1 UNL1 0.1326 43 H -5.5184 0.9988 1.9414 H 1 UNL1 0.1560 44 H -5.4922 2.0410 -0.9738 H 1 UNL1 0.1098 45 H -3.2099 1.9517 2.0947 H 1 UNL1 0.1413 46 H -3.2478 2.4170 0.3909 H 1 UNL1 0.1355 47 H -3.2641 -2.2661 -0.3979 H 1 UNL1 0.1407 48 H -3.6156 -1.8007 -2.0573 H 1 UNL1 0.1359 49 H -1.4912 -0.5635 -2.2609 H 1 UNL1 0.1381 50 H -1.1880 -2.2396 -1.7999 H 1 UNL1 0.1355 51 H 1.2432 1.6097 2.1998 H 1 UNL1 0.1359 52 H 0.6465 2.1554 0.6239 H 1 UNL1 0.1433 53 H -1.2476 1.7491 2.1613 H 1 UNL1 0.1320 54 H -0.7255 0.0962 2.4626 H 1 UNL1 0.1417 55 H 1.2262 -2.4832 -0.6651 H 1 UNL1 0.1498 56 H 0.9614 -1.7877 -2.2599 H 1 UNL1 0.1411 57 H 3.1016 -0.5447 -2.1452 H 1 UNL1 0.1489 58 H 3.3680 -2.2611 -1.8257 H 1 UNL1 0.1517 59 H 5.5501 -0.8578 0.8085 H 1 UNL1 0.1513 60 H 5.4622 -1.8661 -0.6434 H 1 UNL1 0.1533 61 H 5.1617 0.1686 -2.0846 H 1 UNL1 0.1583 62 H 6.6240 0.3044 -1.1176 H 1 UNL1 0.1418 63 H 3.0330 1.4544 -1.3766 H 1 UNL1 0.1574 64 H -5.7731 -1.0910 1.2098 H 1 UNL1 0.1465 65 H -6.9914 -1.2465 -0.0417 H 1 UNL1 0.1602 66 H -5.5140 -2.2236 -0.1271 H 1 UNL1 0.1376 67 H -5.5703 -1.2932 -2.5200 H 1 UNL1 0.1430 68 H -6.7898 -0.0538 -2.2240 H 1 UNL1 0.1616 69 H -5.1900 0.4078 -2.8210 H 1 UNL1 0.1375 70 H 6.7713 1.7934 0.7970 H 1 UNL1 0.1444 71 H 5.5023 2.9733 1.1430 H 1 UNL1 0.1619 72 H 5.3345 1.3072 1.7034 H 1 UNL1 0.1640 73 H -4.2798 -0.4888 2.3676 H 1 UNL1 0.1439 74 H -3.4138 -1.7514 1.5050 H 1 UNL1 0.1489 75 H -2.5529 -0.6876 2.6236 H 1 UNL1 0.1468 76 H -0.1202 -2.8177 0.3871 H 1 UNL1 0.1406 77 H -0.3112 -1.7163 1.7542 H 1 UNL1 0.1498 78 H -1.7222 -2.4241 0.9757 H 1 UNL1 0.1535 79 H 3.0343 2.9339 1.3213 H 1 UNL1 0.1420 80 H 3.5881 3.7120 -0.1715 H 1 UNL1 0.1615 81 H 1.9396 3.1269 -0.0651 H 1 UNL1 0.1440 82 H 0.0967 1.6511 -1.3249 H 1 UNL1 0.1465 83 H 1.5861 1.0370 -2.0348 H 1 UNL1 0.1509 84 H 0.0368 0.4208 -2.5916 H 1 UNL1 0.1417 @BOND 1 69 13 1 2 84 18 1 3 67 13 1 4 49 25 1 5 56 28 1 6 68 13 1 7 13 37 1 8 57 29 1 9 61 31 1 10 48 24 1 11 83 18 1 12 58 29 1 13 50 25 1 14 18 82 1 15 18 7 1 16 20 33 1 17 25 24 1 18 25 5 1 19 29 28 1 20 29 9 1 21 33 10 1 22 38 3 1 23 63 11 1 24 28 55 1 25 28 7 1 26 24 3 1 27 24 47 1 28 62 31 1 29 31 10 1 30 31 30 1 31 44 1 1 32 37 3 1 33 37 1 1 34 37 12 1 35 3 2 1 36 60 30 1 37 7 5 1 38 7 6 1 39 10 11 1 40 10 14 1 41 11 17 1 42 11 8 1 43 39 4 1 44 1 32 1 45 1 22 1 46 30 9 1 47 30 59 1 48 5 4 1 49 5 16 1 50 80 17 1 51 66 12 1 52 32 19 1 53 9 8 1 54 9 35 1 55 81 17 1 56 65 12 1 57 12 64 1 58 17 79 1 59 34 35 1 60 34 36 1 61 76 16 1 62 46 23 1 63 4 2 1 64 4 27 1 65 8 6 1 66 8 41 1 67 52 26 1 68 6 26 1 69 6 40 1 70 2 23 1 71 2 15 1 72 16 78 1 73 16 77 1 74 70 14 1 75 14 71 1 76 14 72 1 77 35 21 2 78 23 22 1 79 23 45 1 80 22 42 1 81 22 43 1 82 26 27 1 83 26 51 1 84 74 15 1 85 27 53 1 86 27 54 1 87 15 73 1 88 15 75 1