@MOLECULE methyl ursolate 84 88 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.7509 0.0071 -0.7026 C.3 1 UNL1 0.0542 2 C 0.6330 0.6662 -0.2753 C.3 1 UNL1 0.0797 3 C -2.9640 -0.6702 0.5251 C.3 1 UNL1 -0.1401 4 C 2.9391 -0.1529 0.7545 C.3 1 UNL1 0.0773 5 C -3.6548 0.5125 -0.1876 C.3 1 UNL1 -0.0124 6 C 1.4107 -0.4118 0.5318 C.3 1 UNL1 -0.1468 7 C 3.5412 0.1206 -0.6523 C.3 1 UNL1 -0.1514 8 C -3.3620 -2.0341 -0.0998 C.3 1 UNL1 -0.0913 9 C 5.6163 -1.1713 -0.1056 C.3 1 UNL1 0.1343 10 C -4.9005 -2.1900 -0.0993 C.3 1 UNL1 -0.0898 11 C -0.5362 -1.2249 -1.6122 C.3 1 UNL1 -0.4579 12 C 0.3541 1.9214 0.5703 C.3 1 UNL1 -0.4742 13 C 3.2107 0.9571 1.7720 C.3 1 UNL1 -0.4594 14 C 5.5144 0.1277 -2.2213 C.3 1 UNL1 -0.4662 15 C 5.7435 1.3627 -0.0782 C.3 1 UNL1 -0.4475 16 C -2.7109 -3.1757 0.6897 C.3 1 UNL1 -0.4586 17 C -5.3278 -3.5135 -0.7460 C.3 1 UNL1 -0.4568 18 C -3.4626 4.1138 0.6042 C.3 1 UNL1 -0.1733 19 H 7.4420 -1.7961 0.3633 H 1 UNL1 0.3075 20 O -3.2017 1.8119 1.8429 O.2 1 UNL1 -0.5118 21 C -1.5739 1.0463 -1.4972 C.3 1 UNL1 -0.2988 22 C 1.4174 1.0942 -1.5346 C.3 1 UNL1 -0.2992 23 C 0.6674 -0.6849 1.8501 C.3 1 UNL1 -0.2779 24 C -3.0635 0.7114 -1.5868 C.3 1 UNL1 -0.2727 25 C 3.5576 -1.4705 1.2978 C.3 1 UNL1 -0.2944 26 C 2.8934 1.3799 -1.2428 C.3 1 UNL1 -0.2706 27 C -5.1814 0.3120 -0.2385 C.3 1 UNL1 -0.2897 28 C 5.0859 -1.4310 1.3076 C.3 1 UNL1 -0.3340 29 C -5.5478 -1.0287 -0.8733 C.3 1 UNL1 -0.2773 30 O 7.0291 -1.0260 -0.0650 O.3 1 UNL1 -0.5689 31 C -3.4428 1.7560 0.6656 C.2 1 UNL1 0.5815 32 O -3.6248 2.8781 -0.0822 O.3 1 UNL1 -0.4119 33 C -0.8057 -0.8065 1.6579 C.2 1 UNL1 -0.1894 34 C 5.0897 0.1474 -0.7358 C.3 1 UNL1 0.0736 35 C -1.4653 -0.4838 0.5356 C.2 1 UNL1 -0.0360 36 H 3.2278 -0.7471 -1.2960 H 1 UNL1 0.1357 37 H -3.3327 -0.6763 1.5882 H 1 UNL1 0.1625 38 H 1.3646 -1.3544 -0.0750 H 1 UNL1 0.1378 39 H -1.3363 -1.1658 2.5402 H 1 UNL1 0.1464 40 H -3.0003 -2.0714 -1.1534 H 1 UNL1 0.1385 41 H -1.4686 2.0521 -1.0434 H 1 UNL1 0.1544 42 H -1.1554 1.1416 -2.5172 H 1 UNL1 0.1417 43 H 1.3547 0.3095 -2.3135 H 1 UNL1 0.1370 44 H 0.9488 1.9908 -1.9806 H 1 UNL1 0.1358 45 H 1.0615 -1.6073 2.3224 H 1 UNL1 0.1382 46 H 0.8622 0.1318 2.5802 H 1 UNL1 0.1564 47 H -3.2208 -0.2004 -2.1933 H 1 UNL1 0.1467 48 H -3.5974 1.5233 -2.1197 H 1 UNL1 0.1504 49 H 3.1883 -1.6573 2.3233 H 1 UNL1 0.1412 50 H 3.2125 -2.3270 0.6893 H 1 UNL1 0.1354 51 H 2.9972 2.2389 -0.5565 H 1 UNL1 0.1426 52 H 3.4039 1.6814 -2.1757 H 1 UNL1 0.1345 53 H -5.6011 0.3638 0.7868 H 1 UNL1 0.1499 54 H -5.6500 1.1431 -0.8011 H 1 UNL1 0.1489 55 H 5.3901 -2.0338 -0.7727 H 1 UNL1 0.1093 56 H -5.2620 -2.1701 0.9560 H 1 UNL1 0.1366 57 H 5.4878 -2.3834 1.6977 H 1 UNL1 0.1323 58 H 5.4579 -0.6494 1.9973 H 1 UNL1 0.1559 59 H -5.2344 -1.0548 -1.9331 H 1 UNL1 0.1396 60 H -6.6476 -1.1484 -0.8833 H 1 UNL1 0.1369 61 H -1.4715 -1.5192 -2.1007 H 1 UNL1 0.1456 62 H 0.1929 -1.0297 -2.4048 H 1 UNL1 0.1447 63 H -0.1881 -2.0917 -1.0395 H 1 UNL1 0.1480 64 H -0.4181 1.7361 1.3293 H 1 UNL1 0.1646 65 H 1.2501 2.2610 1.0964 H 1 UNL1 0.1517 66 H 0.0122 2.7619 -0.0412 H 1 UNL1 0.1367 67 H 2.6165 0.8281 2.6831 H 1 UNL1 0.1444 68 H 4.2626 0.9744 2.0814 H 1 UNL1 0.1475 69 H 2.9864 1.9499 1.3643 H 1 UNL1 0.1504 70 H 5.3077 1.0833 -2.7114 H 1 UNL1 0.1430 71 H 6.5950 -0.0527 -2.3034 H 1 UNL1 0.1608 72 H 5.0052 -0.6580 -2.7851 H 1 UNL1 0.1372 73 H 5.6483 1.3445 1.0119 H 1 UNL1 0.1456 74 H 6.8223 1.3790 -0.2908 H 1 UNL1 0.1597 75 H 5.3133 2.2998 -0.4411 H 1 UNL1 0.1388 76 H -3.0756 -3.2124 1.7212 H 1 UNL1 0.1449 77 H -2.9103 -4.1475 0.2282 H 1 UNL1 0.1399 78 H -1.6202 -3.0584 0.7301 H 1 UNL1 0.1558 79 H -5.0152 -4.3741 -0.1450 H 1 UNL1 0.1444 80 H -6.4170 -3.5721 -0.8465 H 1 UNL1 0.1402 81 H -4.8960 -3.6329 -1.7447 H 1 UNL1 0.1423 82 H -4.1646 4.1806 1.4421 H 1 UNL1 0.1388 83 H -2.4327 4.2086 0.9647 H 1 UNL1 0.1391 84 H -3.6892 4.8578 -0.1670 H 1 UNL1 0.1412 @BOND 1 72 14 1 2 70 14 1 3 42 21 1 4 62 11 1 5 43 22 1 6 71 14 1 7 14 34 1 8 47 24 1 9 52 26 1 10 48 24 1 11 61 11 1 12 44 22 1 13 59 29 1 14 81 17 1 15 11 63 1 16 11 1 1 17 24 21 1 18 24 5 1 19 22 26 1 20 22 2 1 21 21 41 1 22 21 1 1 23 36 7 1 24 26 7 1 25 26 51 1 26 40 8 1 27 60 29 1 28 29 27 1 29 29 10 1 30 80 17 1 31 54 27 1 32 55 9 1 33 17 79 1 34 17 10 1 35 34 7 1 36 34 9 1 37 34 15 1 38 1 2 1 39 1 35 1 40 7 4 1 41 75 15 1 42 74 15 1 43 2 6 1 44 2 12 1 45 27 5 1 46 27 53 1 47 5 3 1 48 5 31 1 49 84 18 1 50 9 30 1 51 9 28 1 52 8 10 1 53 8 3 1 54 8 16 1 55 10 56 1 56 32 18 1 57 32 31 1 58 15 73 1 59 38 6 1 60 30 19 1 61 66 12 1 62 77 16 1 63 3 35 1 64 3 37 1 65 6 4 1 66 6 23 1 67 35 33 2 68 12 65 1 69 12 64 1 70 18 83 1 71 18 82 1 72 31 20 2 73 50 25 1 74 16 78 1 75 16 76 1 76 4 25 1 77 4 13 1 78 25 28 1 79 25 49 1 80 28 57 1 81 28 58 1 82 69 13 1 83 33 23 1 84 33 39 1 85 13 68 1 86 13 67 1 87 23 45 1 88 23 46 1