@MOLECULE protopanaxatriol 86 89 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.2029 -0.9054 -0.3674 C.3 1 UNL1 0.0649 2 C -0.1959 -1.1321 0.2975 C.3 1 UNL1 0.0627 3 C 1.7287 0.4637 0.1629 C.3 1 UNL1 -0.1482 4 C -1.1674 -0.0198 -0.2044 C.3 1 UNL1 -0.2083 5 C 3.2095 0.7906 -0.2307 C.3 1 UNL1 0.0775 6 C 4.0897 -0.3699 0.3322 C.3 1 UNL1 -0.1873 7 C -2.5540 -0.5376 0.2251 C.3 1 UNL1 -0.1824 8 C -0.6817 1.3374 0.2970 C.3 1 UNL1 0.1515 9 C 3.6367 -1.6957 -0.3082 C.3 1 UNL1 0.1636 10 C -3.7734 0.0939 -0.4992 C.3 1 UNL1 0.3271 11 C 5.9240 1.2352 0.9394 C.3 1 UNL1 0.1301 12 C -5.0688 -0.6618 -0.1214 C.3 1 UNL1 -0.2993 13 C -6.3237 0.1312 -0.5181 C.3 1 UNL1 -0.2544 14 C 1.0702 -0.9537 -1.8997 C.3 1 UNL1 -0.4638 15 C -0.1028 -1.1494 1.8359 C.3 1 UNL1 -0.4671 16 C 3.3646 1.0249 -1.7351 C.3 1 UNL1 -0.4582 17 C 6.3641 -1.1911 1.1016 C.3 1 UNL1 -0.4561 18 C 6.2055 -0.1684 -1.1560 C.3 1 UNL1 -0.4493 19 C -3.5952 0.1926 -2.0198 C.3 1 UNL1 -0.4998 20 C -8.6394 1.6978 0.5728 C.3 1 UNL1 -0.4544 21 C -9.7839 -0.4836 1.1261 C.3 1 UNL1 -0.4558 22 H -1.4608 2.4600 -1.1651 H 1 UNL1 0.3186 23 H 4.1491 -3.5973 -0.0520 H 1 UNL1 0.3055 24 H -3.1274 1.8975 0.0262 H 1 UNL1 0.3481 25 H 7.5882 2.3023 1.1188 H 1 UNL1 0.3058 26 C 0.7579 1.6018 -0.1892 C.3 1 UNL1 -0.3417 27 C 2.1756 -2.0162 0.0582 C.3 1 UNL1 -0.3702 28 C -0.9476 -2.4211 -0.1129 C.3 1 UNL1 -0.2959 29 C -2.4489 -2.0675 -0.0118 C.3 1 UNL1 -0.2714 30 C 3.6107 2.0939 0.5123 C.3 1 UNL1 -0.2902 31 C 5.1015 2.3996 0.3834 C.3 1 UNL1 -0.3346 32 O -1.4938 2.3960 -0.1899 O.3 1 UNL1 -0.5745 33 O 4.4383 -2.7214 0.2626 O.3 1 UNL1 -0.5645 34 O -3.9701 1.3905 0.0204 O.3 1 UNL1 -0.6059 35 O 7.3014 1.4782 0.6882 O.3 1 UNL1 -0.5630 36 C -8.5862 0.2056 0.5546 C.2 1 UNL1 0.0413 37 C -7.5497 -0.4889 0.0659 C.2 1 UNL1 -0.2292 38 C 5.6243 -0.1319 0.2581 C.3 1 UNL1 0.0912 39 H 1.7445 0.3823 1.2839 H 1 UNL1 0.1443 40 H -1.1476 -0.0037 -1.3214 H 1 UNL1 0.1520 41 H 3.8572 -0.4471 1.4288 H 1 UNL1 0.1504 42 H -2.6993 -0.3337 1.3132 H 1 UNL1 0.1544 43 H -0.7957 1.4602 1.3961 H 1 UNL1 0.1490 44 H 1.1012 2.5560 0.2572 H 1 UNL1 0.1566 45 H 0.7509 1.7758 -1.2814 H 1 UNL1 0.1447 46 H 2.1273 -2.1835 1.1531 H 1 UNL1 0.1603 47 H 1.8713 -2.9746 -0.3986 H 1 UNL1 0.1414 48 H 3.8124 -1.7073 -1.4039 H 1 UNL1 0.1153 49 H -0.6917 -2.7341 -1.1377 H 1 UNL1 0.1363 50 H -0.6851 -3.2712 0.5332 H 1 UNL1 0.1382 51 H -2.9334 -2.6196 0.8081 H 1 UNL1 0.1368 52 H -2.9718 -2.3641 -0.9354 H 1 UNL1 0.1373 53 H 3.0302 2.9462 0.1093 H 1 UNL1 0.1422 54 H 3.3381 2.0155 1.5816 H 1 UNL1 0.1378 55 H 0.6730 -0.0213 -2.3108 H 1 UNL1 0.1454 56 H 2.0342 -1.1323 -2.3875 H 1 UNL1 0.1501 57 H 0.4069 -1.7644 -2.2239 H 1 UNL1 0.1456 58 H 0.2943 -0.2189 2.2522 H 1 UNL1 0.1463 59 H -1.0898 -1.3041 2.2895 H 1 UNL1 0.1554 60 H 0.5359 -1.9671 2.1880 H 1 UNL1 0.1469 61 H 2.4947 1.5372 -2.1586 H 1 UNL1 0.1438 62 H 4.2363 1.6528 -1.9613 H 1 UNL1 0.1511 63 H 3.5061 0.0922 -2.2899 H 1 UNL1 0.1474 64 H 5.7891 1.1508 2.0414 H 1 UNL1 0.1102 65 H 5.3476 3.3341 0.9192 H 1 UNL1 0.1343 66 H 5.3834 2.5843 -0.6713 H 1 UNL1 0.1561 67 H 6.4623 -2.1392 0.5570 H 1 UNL1 0.1651 68 H 7.3808 -0.8571 1.3423 H 1 UNL1 0.1516 69 H 5.8427 -1.4148 2.0356 H 1 UNL1 0.1410 70 H 5.8753 0.6730 -1.7685 H 1 UNL1 0.1407 71 H 7.3037 -0.1059 -1.1148 H 1 UNL1 0.1633 72 H 5.9463 -1.0984 -1.6697 H 1 UNL1 0.1406 73 H -5.0800 -1.6572 -0.5950 H 1 UNL1 0.1347 74 H -5.0820 -0.8254 0.9741 H 1 UNL1 0.1506 75 H -2.7770 0.8670 -2.2862 H 1 UNL1 0.1383 76 H -3.3982 -0.7850 -2.4673 H 1 UNL1 0.1480 77 H -4.5020 0.6026 -2.4834 H 1 UNL1 0.1633 78 H -6.2035 1.1871 -0.1861 H 1 UNL1 0.1725 79 H -6.4200 0.1807 -1.6215 H 1 UNL1 0.1385 80 H -7.5524 -1.5763 0.0657 H 1 UNL1 0.1413 81 H -8.6358 2.1066 -0.4479 H 1 UNL1 0.1553 82 H -9.5321 2.0870 1.0762 H 1 UNL1 0.1468 83 H -7.7652 2.1220 1.0919 H 1 UNL1 0.1634 84 H -9.7108 -1.5772 1.0743 H 1 UNL1 0.1470 85 H -9.9218 -0.2189 2.1842 H 1 UNL1 0.1539 86 H -10.7000 -0.1944 0.5927 H 1 UNL1 0.1523 @BOND 1 77 19 1 2 76 19 1 3 56 14 1 4 55 14 1 5 63 16 1 6 75 19 1 7 57 14 1 8 61 16 1 9 19 10 1 10 62 16 1 11 14 1 1 12 70 18 1 13 16 5 1 14 72 18 1 15 79 13 1 16 48 9 1 17 40 4 1 18 45 26 1 19 22 32 1 20 18 71 1 21 18 38 1 22 49 28 1 23 52 29 1 24 66 31 1 25 73 12 1 26 13 78 1 27 13 12 1 28 13 37 1 29 10 12 1 30 10 34 1 31 10 7 1 32 81 20 1 33 47 27 1 34 1 27 1 35 1 3 1 36 1 2 1 37 9 27 1 38 9 33 1 39 9 6 1 40 5 3 1 41 5 6 1 42 5 30 1 43 4 7 1 44 4 8 1 45 4 2 1 46 32 8 1 47 26 3 1 48 26 44 1 49 26 8 1 50 12 74 1 51 28 29 1 52 28 2 1 53 28 50 1 54 23 33 1 55 29 7 1 56 29 51 1 57 34 24 1 58 27 46 1 59 80 37 1 60 37 36 2 61 53 30 1 62 3 39 1 63 7 42 1 64 38 6 1 65 38 11 1 66 38 17 1 67 8 43 1 68 2 15 1 69 6 41 1 70 31 30 1 71 31 65 1 72 31 11 1 73 30 54 1 74 36 20 1 75 36 21 1 76 67 17 1 77 20 82 1 78 20 83 1 79 86 21 1 80 35 11 1 81 35 25 1 82 11 64 1 83 84 21 1 84 17 68 1 85 17 69 1 86 21 85 1 87 15 60 1 88 15 58 1 89 15 59 1