@MOLECULE (9xi,17xi)-3-oxolup-20(29)-en-28-oic acid 79 83 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.3235 -2.8779 1.1101 O.3 1 UNL1 -0.5598 2 O -3.6036 -1.0391 2.0307 O.2 1 UNL1 -0.4488 3 O 6.7280 1.2153 -0.6248 O.2 1 UNL1 -0.4793 4 C -0.7824 -0.7718 -0.6902 C.3 1 UNL1 0.0590 5 C 0.6113 -0.9113 0.0524 C.3 1 UNL1 0.0721 6 C 1.2828 0.4966 0.0620 C.3 1 UNL1 -0.1443 7 C -1.6472 0.2457 0.1150 C.3 1 UNL1 -0.1470 8 C 2.7761 0.5319 0.5293 C.3 1 UNL1 0.0699 9 C -3.0487 0.3227 -0.4917 C.3 1 UNL1 -0.1130 10 C -3.7475 -1.0620 -0.4207 C.3 1 UNL1 -0.0772 11 C 3.5455 -0.4722 -0.3739 C.3 1 UNL1 -0.1410 12 C -1.5163 -2.1392 -0.7505 C.3 1 UNL1 -0.3014 13 C 1.5150 -1.9051 -0.7128 C.3 1 UNL1 -0.3031 14 C 0.4055 1.5033 0.8251 C.3 1 UNL1 -0.2769 15 C -0.9730 1.6202 0.1664 C.3 1 UNL1 -0.2813 16 C -2.9561 -2.0386 -1.2875 C.3 1 UNL1 -0.2820 17 C 2.9634 -1.8828 -0.2126 C.3 1 UNL1 -0.2712 18 C -4.0830 1.2709 0.1535 C.3 1 UNL1 -0.1526 19 C -0.5864 -0.3050 -2.1462 C.3 1 UNL1 -0.4659 20 C 0.3934 -1.4693 1.4681 C.3 1 UNL1 -0.4669 21 C -5.1855 -0.7284 -0.8633 C.3 1 UNL1 -0.2897 22 C 3.3362 1.9436 0.2076 C.3 1 UNL1 -0.2889 23 C 5.0858 -0.4628 -0.2351 C.3 1 UNL1 -0.0121 24 C -5.4543 0.6841 -0.2939 C.3 1 UNL1 -0.2692 25 C 2.9220 0.2776 2.0293 C.3 1 UNL1 -0.4574 26 C 4.8329 2.0549 0.4783 C.3 1 UNL1 -0.3803 27 C -3.8495 -1.5987 0.9994 C.2 1 UNL1 0.6263 28 C 5.6328 0.9642 -0.1822 C.2 1 UNL1 0.4659 29 C -3.9479 2.7054 -0.2692 C.2 1 UNL1 0.0752 30 C 5.6962 -1.1310 -1.4826 C.3 1 UNL1 -0.4513 31 C 5.6204 -1.1776 1.0110 C.3 1 UNL1 -0.4532 32 C -4.0367 3.6997 0.8435 C.3 1 UNL1 -0.4637 33 C -3.7889 3.0892 -1.5387 C.2 1 UNL1 -0.3969 34 H -4.5280 -3.3237 0.2633 H 1 UNL1 0.3366 35 H 1.3106 0.8345 -1.0095 H 1 UNL1 0.1374 36 H -1.7348 -0.1240 1.1691 H 1 UNL1 0.1676 37 H -2.9499 0.6100 -1.5694 H 1 UNL1 0.1513 38 H 3.3387 -0.1497 -1.4327 H 1 UNL1 0.1410 39 H -1.5404 -2.5980 0.2582 H 1 UNL1 0.1511 40 H -0.9399 -2.8382 -1.3834 H 1 UNL1 0.1427 41 H 1.5069 -1.6767 -1.7948 H 1 UNL1 0.1384 42 H 1.1090 -2.9287 -0.6167 H 1 UNL1 0.1360 43 H 0.8844 2.4989 0.8501 H 1 UNL1 0.1326 44 H 0.2919 1.2001 1.8828 H 1 UNL1 0.1436 45 H -1.6028 2.3263 0.7409 H 1 UNL1 0.1427 46 H -0.8914 2.0566 -0.8448 H 1 UNL1 0.1405 47 H -2.9486 -1.6954 -2.3406 H 1 UNL1 0.1536 48 H -3.4198 -3.0408 -1.3170 H 1 UNL1 0.1296 49 H 3.0196 -2.2129 0.8400 H 1 UNL1 0.1421 50 H 3.5608 -2.6163 -0.7862 H 1 UNL1 0.1353 51 H -3.9955 1.1886 1.2657 H 1 UNL1 0.1702 52 H -0.0126 0.6266 -2.2080 H 1 UNL1 0.1507 53 H -1.5432 -0.1152 -2.6434 H 1 UNL1 0.1427 54 H -0.0618 -1.0572 -2.7442 H 1 UNL1 0.1432 55 H -0.0959 -0.7462 2.1298 H 1 UNL1 0.1551 56 H 1.3413 -1.7465 1.9416 H 1 UNL1 0.1492 57 H -0.2234 -2.3745 1.4651 H 1 UNL1 0.1440 58 H -5.9278 -1.4568 -0.5031 H 1 UNL1 0.1437 59 H -5.2633 -0.7283 -1.9635 H 1 UNL1 0.1476 60 H 2.8024 2.7050 0.8092 H 1 UNL1 0.1458 61 H 3.1285 2.1974 -0.8495 H 1 UNL1 0.1412 62 H -5.9326 1.3261 -1.0504 H 1 UNL1 0.1462 63 H -6.1467 0.6429 0.5617 H 1 UNL1 0.1440 64 H 2.7913 -0.7814 2.2799 H 1 UNL1 0.1508 65 H 2.1813 0.8433 2.6061 H 1 UNL1 0.1486 66 H 3.9080 0.5728 2.4035 H 1 UNL1 0.1415 67 H 5.0414 2.0312 1.5688 H 1 UNL1 0.1684 68 H 5.2077 3.0449 0.1390 H 1 UNL1 0.1704 69 H 5.3827 -0.6299 -2.4044 H 1 UNL1 0.1469 70 H 5.4177 -2.1856 -1.5568 H 1 UNL1 0.1436 71 H 6.7943 -1.0787 -1.4550 H 1 UNL1 0.1664 72 H 5.2380 -0.7435 1.9394 H 1 UNL1 0.1495 73 H 6.7175 -1.1270 1.0508 H 1 UNL1 0.1567 74 H 5.3473 -2.2388 1.0074 H 1 UNL1 0.1525 75 H -5.0384 3.6885 1.2982 H 1 UNL1 0.1598 76 H -3.8455 4.7272 0.5089 H 1 UNL1 0.1523 77 H -3.3162 3.4815 1.6449 H 1 UNL1 0.1602 78 H -3.7395 2.4087 -2.3712 H 1 UNL1 0.1449 79 H -3.6986 4.1175 -1.8445 H 1 UNL1 0.1476 @BOND 1 54 19 1 2 53 19 1 3 69 30 1 4 78 33 1 5 47 16 1 6 52 19 1 7 19 4 1 8 59 21 1 9 79 33 1 10 41 13 1 11 37 9 1 12 70 30 1 13 33 29 2 14 30 71 1 15 30 23 1 16 38 11 1 17 40 12 1 18 48 16 1 19 16 12 1 20 16 10 1 21 62 24 1 22 35 6 1 23 21 58 1 24 21 10 1 25 21 24 1 26 61 22 1 27 46 15 1 28 50 17 1 29 12 4 1 30 12 39 1 31 13 42 1 32 13 17 1 33 13 5 1 34 4 5 1 35 4 7 1 36 3 28 2 37 9 10 1 38 9 7 1 39 9 18 1 40 10 27 1 41 11 23 1 42 11 17 1 43 11 8 1 44 24 18 1 45 24 63 1 46 29 18 1 47 29 32 1 48 23 28 1 49 23 31 1 50 17 49 1 51 28 26 1 52 5 6 1 53 5 20 1 54 6 8 1 55 6 14 1 56 7 15 1 57 7 36 1 58 68 26 1 59 18 51 1 60 15 45 1 61 15 14 1 62 22 26 1 63 22 8 1 64 22 60 1 65 34 1 1 66 26 67 1 67 76 32 1 68 8 25 1 69 14 43 1 70 14 44 1 71 32 75 1 72 32 77 1 73 27 1 1 74 27 2 2 75 74 31 1 76 31 73 1 77 31 72 1 78 57 20 1 79 20 56 1 80 20 55 1 81 25 64 1 82 25 66 1 83 25 65 1