@MOLECULE 18a-glycyrrhetinic acid 80 84 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.5365 0.3872 0.0913 C.3 1 UNL1 -0.2738 2 C 0.9869 -0.9972 -0.3504 C.3 1 UNL1 0.0892 3 C 3.0229 0.6940 -0.2854 C.3 1 UNL1 0.1114 4 C -0.3875 -1.2342 0.4105 C.3 1 UNL1 0.0158 5 C 3.8632 -0.4935 0.2696 C.3 1 UNL1 -0.1540 6 C -2.7947 -0.3316 0.4194 C.3 1 UNL1 -0.1499 7 C -3.2894 -1.6260 -0.2722 C.3 1 UNL1 0.0959 8 C 5.7267 1.0396 0.9483 C.3 1 UNL1 0.1342 9 C -5.1628 0.5917 0.4698 C.3 1 UNL1 0.0229 10 C 0.7456 -1.0261 -1.8695 C.3 1 UNL1 -0.4761 11 C 3.1955 0.9391 -1.7857 C.3 1 UNL1 -0.4601 12 C -0.2050 -1.2431 1.9452 C.3 1 UNL1 -0.4597 13 C 6.0740 -1.4192 1.0561 C.3 1 UNL1 -0.4688 14 C 6.0098 -0.3214 -1.1726 C.3 1 UNL1 -0.4487 15 C -3.1460 -1.5427 -1.7953 C.3 1 UNL1 -0.4599 16 C -5.3406 0.5570 1.9909 C.3 1 UNL1 -0.4541 17 H 7.3916 2.1182 1.0610 H 1 UNL1 0.3095 18 O 0.8913 2.5290 -0.7885 O.2 1 UNL1 -0.4741 19 O -5.6165 2.8165 -0.4721 O.2 1 UNL1 -0.5054 20 C 1.9785 -2.1225 0.0095 C.3 1 UNL1 -0.2971 21 C 3.4181 -1.7984 -0.4024 C.3 1 UNL1 -0.2703 22 C -0.9599 -2.6056 -0.0124 C.3 1 UNL1 -0.2869 23 C 3.4440 1.9743 0.4836 C.3 1 UNL1 -0.3024 24 C -2.4466 -2.7907 0.2899 C.3 1 UNL1 -0.3066 25 C -3.7000 0.8585 0.0719 C.3 1 UNL1 -0.2891 26 C 4.9476 2.2339 0.3921 C.3 1 UNL1 -0.3304 27 C -4.7647 -1.8875 0.1070 C.3 1 UNL1 -0.2964 28 C -5.6742 -0.6955 -0.1969 C.3 1 UNL1 -0.2745 29 O 7.1206 1.2361 0.7528 O.3 1 UNL1 -0.5715 30 O -7.3208 1.4922 0.0585 O.3 1 UNL1 -0.5689 31 C -5.9908 1.7606 -0.0372 C.2 1 UNL1 0.6121 32 C 0.5542 1.4456 -0.3709 C.2 1 UNL1 0.4891 33 H -7.8954 2.2351 -0.2488 H 1 UNL1 0.3534 34 C -0.8765 1.1240 -0.2245 C.2 1 UNL1 -0.3865 35 C 5.4024 -0.2998 0.2303 C.3 1 UNL1 0.0748 36 C -1.3374 -0.0840 0.1309 C.2 1 UNL1 0.0997 37 H 1.5079 0.4103 1.2159 H 1 UNL1 0.1642 38 H 3.6032 -0.5749 1.3600 H 1 UNL1 0.1331 39 H -2.8684 -0.4925 1.5320 H 1 UNL1 0.1554 40 H 1.9570 -2.3213 1.0984 H 1 UNL1 0.1376 41 H 1.6640 -3.0670 -0.4725 H 1 UNL1 0.1367 42 H -1.5275 1.9755 -0.4289 H 1 UNL1 0.1888 43 H 3.5059 -1.7262 -1.5014 H 1 UNL1 0.1440 44 H 4.0812 -2.6333 -0.1085 H 1 UNL1 0.1364 45 H -0.8033 -2.7690 -1.0982 H 1 UNL1 0.1509 46 H -0.3839 -3.4082 0.4884 H 1 UNL1 0.1408 47 H 2.8935 2.8464 0.0704 H 1 UNL1 0.1761 48 H 3.1402 1.9024 1.5427 H 1 UNL1 0.1300 49 H 1.6839 -0.9010 -2.4222 H 1 UNL1 0.1634 50 H 0.3198 -1.9777 -2.2049 H 1 UNL1 0.1424 51 H 0.0684 -0.2299 -2.1982 H 1 UNL1 0.1563 52 H -2.6058 -2.8835 1.3800 H 1 UNL1 0.1350 53 H -2.7940 -3.7480 -0.1420 H 1 UNL1 0.1387 54 H 2.3343 1.4706 -2.2110 H 1 UNL1 0.1654 55 H 4.0674 1.5699 -1.9968 H 1 UNL1 0.1492 56 H 3.3322 0.0103 -2.3480 H 1 UNL1 0.1415 57 H 5.5620 0.9397 2.0451 H 1 UNL1 0.1091 58 H -3.3418 1.7761 0.5833 H 1 UNL1 0.1616 59 H -3.6381 1.0812 -1.0131 H 1 UNL1 0.1642 60 H 0.0406 -0.2492 2.3366 H 1 UNL1 0.1518 61 H -1.1228 -1.5700 2.4467 H 1 UNL1 0.1474 62 H 0.5898 -1.9295 2.2572 H 1 UNL1 0.1529 63 H 5.2060 3.1544 0.9468 H 1 UNL1 0.1351 64 H 5.2510 2.4260 -0.6556 H 1 UNL1 0.1572 65 H -5.1313 -2.7786 -0.4374 H 1 UNL1 0.1412 66 H -4.8371 -2.1452 1.1803 H 1 UNL1 0.1370 67 H 6.0309 -2.3826 0.5410 H 1 UNL1 0.1413 68 H 7.1360 -1.1853 1.2160 H 1 UNL1 0.1635 69 H 5.6124 -1.5401 2.0390 H 1 UNL1 0.1362 70 H 5.7082 0.5462 -1.7668 H 1 UNL1 0.1498 71 H 7.1077 -0.2867 -1.1136 H 1 UNL1 0.1609 72 H 5.7313 -1.2234 -1.7229 H 1 UNL1 0.1358 73 H -6.7072 -0.9130 0.1430 H 1 UNL1 0.1559 74 H -5.7506 -0.5483 -1.2925 H 1 UNL1 0.1478 75 H -2.1312 -1.2433 -2.0866 H 1 UNL1 0.1565 76 H -3.3579 -2.5056 -2.2700 H 1 UNL1 0.1420 77 H -3.8316 -0.8048 -2.2267 H 1 UNL1 0.1516 78 H -4.9659 1.4726 2.4645 H 1 UNL1 0.1557 79 H -6.3981 0.4459 2.2670 H 1 UNL1 0.1624 80 H -4.8007 -0.2862 2.4368 H 1 UNL1 0.1542 @BOND 1 49 10 1 2 56 11 1 3 76 15 1 4 77 15 1 5 54 11 1 6 50 10 1 7 51 10 1 8 75 15 1 9 55 11 1 10 10 2 1 11 15 7 1 12 11 3 1 13 70 14 1 14 72 14 1 15 43 21 1 16 74 28 1 17 14 71 1 18 14 35 1 19 45 22 1 20 59 25 1 21 18 32 2 22 64 26 1 23 41 20 1 24 19 31 2 25 65 27 1 26 42 34 1 27 21 44 1 28 21 20 1 29 21 5 1 30 32 34 1 31 32 1 1 32 2 20 1 33 2 1 1 34 2 4 1 35 3 1 1 36 3 5 1 37 3 23 1 38 7 27 1 39 7 24 1 40 7 6 1 41 33 30 1 42 34 36 2 43 28 27 1 44 28 73 1 45 28 9 1 46 53 24 1 47 31 30 1 48 31 9 1 49 22 24 1 50 22 4 1 51 22 46 1 52 20 40 1 53 47 23 1 54 25 6 1 55 25 9 1 56 25 58 1 57 1 37 1 58 27 66 1 59 36 4 1 60 36 6 1 61 35 5 1 62 35 8 1 63 35 13 1 64 5 38 1 65 24 52 1 66 26 23 1 67 26 63 1 68 26 8 1 69 4 12 1 70 6 39 1 71 9 16 1 72 23 48 1 73 67 13 1 74 29 8 1 75 29 17 1 76 8 57 1 77 13 68 1 78 13 69 1 79 12 62 1 80 12 60 1 81 12 61 1 82 16 79 1 83 16 80 1 84 16 78 1