@MOLECULE (2alpha)-2-hydroxy-3-oxoolean-12-en-30-oic acid 80 84 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.3844 0.2926 -0.3261 C.3 1 UNL1 -0.1425 2 C 0.7318 -1.1191 -0.2958 C.3 1 UNL1 0.0714 3 C 2.9205 0.3440 -0.6210 C.3 1 UNL1 0.0701 4 C -0.6985 -0.9461 0.3756 C.3 1 UNL1 0.0526 5 C 3.5930 -0.6223 0.3956 C.3 1 UNL1 -0.1431 6 C -2.9990 0.0427 -0.3979 C.3 1 UNL1 -0.1417 7 C -3.5776 -1.3886 -0.4011 C.3 1 UNL1 0.0894 8 C 4.9291 1.8898 -0.3920 C.3 1 UNL1 0.0555 9 C -4.9930 0.9025 0.9577 C.3 1 UNL1 0.0174 10 C 0.5583 -1.7067 -1.7071 C.3 1 UNL1 -0.4694 11 C 3.2507 0.0373 -2.0826 C.3 1 UNL1 -0.4607 12 C -0.5821 -0.3812 1.8121 C.3 1 UNL1 -0.4612 13 C 5.5934 -1.2475 1.7824 C.3 1 UNL1 -0.4492 14 C 5.8729 -1.2290 -0.6928 C.3 1 UNL1 -0.4539 15 C -3.3366 -2.0176 -1.7875 C.3 1 UNL1 -0.4696 16 C -5.3885 1.6962 2.2097 C.3 1 UNL1 -0.4579 17 H 5.8787 3.2364 0.7187 H 1 UNL1 0.3381 18 O 6.4453 1.2645 1.3039 O.2 1 UNL1 -0.4616 19 O -5.0788 2.2839 -1.0771 O.2 1 UNL1 -0.5192 20 C 1.5856 -2.1047 0.5306 C.3 1 UNL1 -0.3028 21 C 0.5823 1.2091 -1.2659 C.3 1 UNL1 -0.2747 22 C 3.0725 -2.0468 0.1673 C.3 1 UNL1 -0.2671 23 C 3.4062 1.7793 -0.3024 C.3 1 UNL1 -0.3370 24 C -1.3917 -2.3235 0.4723 C.3 1 UNL1 -0.2915 25 C -2.9033 -2.2296 0.6942 C.3 1 UNL1 -0.2865 26 C -3.4656 0.8851 0.8065 C.3 1 UNL1 -0.2877 27 C -5.1074 -1.3516 -0.1796 C.3 1 UNL1 -0.3012 28 C -5.5218 -0.5374 1.0468 C.3 1 UNL1 -0.2750 29 O 5.2717 3.2168 -0.0580 O.3 1 UNL1 -0.5491 30 O -6.9620 1.4594 -0.2425 O.3 1 UNL1 -0.5702 31 C -5.6094 1.6180 -0.2276 C.2 1 UNL1 0.6311 32 C 5.5896 0.8861 0.5412 C.2 1 UNL1 0.3975 33 H -7.4041 1.9303 -0.9888 H 1 UNL1 0.3503 34 C -0.8920 1.0372 -1.1240 C.2 1 UNL1 -0.2122 35 C 5.1401 -0.5680 0.4771 C.3 1 UNL1 -0.0092 36 C -1.4901 0.0602 -0.4270 C.2 1 UNL1 -0.0240 37 H 1.2773 0.7105 0.7105 H 1 UNL1 0.1430 38 H 3.2332 -0.2958 1.4116 H 1 UNL1 0.1452 39 H -3.3829 0.5510 -1.3260 H 1 UNL1 0.1619 40 H 1.4716 -1.8986 1.6126 H 1 UNL1 0.1404 41 H 1.2104 -3.1349 0.3872 H 1 UNL1 0.1369 42 H 0.8519 2.2693 -1.0753 H 1 UNL1 0.1463 43 H 0.8601 1.0159 -2.3249 H 1 UNL1 0.1507 44 H 3.2319 -2.3643 -0.8782 H 1 UNL1 0.1416 45 H 3.6316 -2.7725 0.7869 H 1 UNL1 0.1351 46 H 2.9540 2.5100 -1.0015 H 1 UNL1 0.1661 47 H 3.0702 2.0983 0.7024 H 1 UNL1 0.1566 48 H -1.4770 1.7819 -1.6660 H 1 UNL1 0.1531 49 H -1.2050 -2.9151 -0.4442 H 1 UNL1 0.1448 50 H -0.9351 -2.9056 1.2950 H 1 UNL1 0.1338 51 H 1.5083 -1.7376 -2.2495 H 1 UNL1 0.1483 52 H 0.1809 -2.7341 -1.6781 H 1 UNL1 0.1386 53 H -0.1437 -1.1177 -2.3086 H 1 UNL1 0.1574 54 H 5.3028 1.7590 -1.4353 H 1 UNL1 0.1528 55 H 2.6783 0.6767 -2.7660 H 1 UNL1 0.1507 56 H 4.3083 0.2003 -2.3145 H 1 UNL1 0.1417 57 H 3.0244 -1.0040 -2.3432 H 1 UNL1 0.1522 58 H -3.1169 -1.7925 1.6871 H 1 UNL1 0.1380 59 H -3.3380 -3.2461 0.7136 H 1 UNL1 0.1333 60 H -3.0143 0.4979 1.7393 H 1 UNL1 0.1517 61 H -3.0811 1.9189 0.6879 H 1 UNL1 0.1576 62 H -0.3770 0.6955 1.8066 H 1 UNL1 0.1524 63 H -1.5150 -0.5297 2.3672 H 1 UNL1 0.1464 64 H 0.2108 -0.8729 2.3841 H 1 UNL1 0.1443 65 H -5.5993 -0.9319 -1.0795 H 1 UNL1 0.1458 66 H -5.4913 -2.3848 -0.0898 H 1 UNL1 0.1404 67 H 5.3820 -2.3205 1.7776 H 1 UNL1 0.1452 68 H 6.6749 -1.1232 1.9354 H 1 UNL1 0.1639 69 H 5.1034 -0.8093 2.6593 H 1 UNL1 0.1510 70 H 5.6496 -0.7561 -1.6549 H 1 UNL1 0.1503 71 H 6.9612 -1.1894 -0.5507 H 1 UNL1 0.1554 72 H 5.5986 -2.2871 -0.7818 H 1 UNL1 0.1561 73 H -5.1428 -1.0138 1.9706 H 1 UNL1 0.1440 74 H -6.6267 -0.5338 1.1401 H 1 UNL1 0.1552 75 H -2.2778 -1.9611 -2.0678 H 1 UNL1 0.1554 76 H -3.6317 -3.0703 -1.8047 H 1 UNL1 0.1428 77 H -3.8999 -1.4970 -2.5690 H 1 UNL1 0.1459 78 H -5.0232 2.7296 2.1687 H 1 UNL1 0.1559 79 H -6.4797 1.7354 2.3294 H 1 UNL1 0.1624 80 H -4.9756 1.2389 3.1160 H 1 UNL1 0.1543 @BOND 1 55 11 1 2 77 15 1 3 57 11 1 4 43 21 1 5 56 11 1 6 53 10 1 7 51 10 1 8 11 3 1 9 75 15 1 10 76 15 1 11 15 7 1 12 10 52 1 13 10 2 1 14 48 34 1 15 70 14 1 16 54 8 1 17 39 6 1 18 21 34 1 19 21 42 1 20 21 1 1 21 34 36 2 22 65 27 1 23 19 31 2 24 46 23 1 25 33 30 1 26 44 22 1 27 72 14 1 28 14 71 1 29 14 35 1 30 3 1 1 31 3 23 1 32 3 5 1 33 49 24 1 34 36 6 1 35 36 4 1 36 7 6 1 37 7 27 1 38 7 25 1 39 6 26 1 40 8 23 1 41 8 29 1 42 8 32 1 43 1 2 1 44 1 37 1 45 23 47 1 46 2 4 1 47 2 20 1 48 30 31 1 49 31 9 1 50 27 66 1 51 27 28 1 52 29 17 1 53 22 5 1 54 22 20 1 55 22 45 1 56 4 24 1 57 4 12 1 58 41 20 1 59 5 35 1 60 5 38 1 61 24 25 1 62 24 50 1 63 35 32 1 64 35 13 1 65 20 40 1 66 32 18 2 67 61 26 1 68 25 59 1 69 25 58 1 70 26 9 1 71 26 60 1 72 9 28 1 73 9 16 1 74 28 74 1 75 28 73 1 76 67 13 1 77 13 68 1 78 13 69 1 79 62 12 1 80 12 63 1 81 12 64 1 82 78 16 1 83 16 79 1 84 16 80 1