@MOLECULE (3beta,4alpha,7alpha,9xi,15alpha,16beta)-4,7,14,16,20-pentahydroxy-15-{[(2r)-2-methylbutanoyl]oxy}-4,9-epoxycevan-3-yl (2s)-2-hydroxy-2-methylbutanoate 108 114 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6810 0.2310 -0.8634 O.3 1 UNL11 -0.5171 2 O 0.4425 -1.1945 -1.7454 O.3 1 UNL11 -0.5734 3 O -3.2542 -1.1864 -1.6884 O.3 1 UNL11 -0.5622 4 O -1.3068 -2.8230 -0.8366 O.3 1 UNL11 -0.6297 5 O 1.9994 -2.9404 -0.4453 O.3 1 UNL11 -0.4396 6 O -5.2054 0.6721 -0.5477 O.3 1 UNL11 -0.4210 7 O 4.4648 -1.7562 -0.7037 O.3 1 UNL11 -0.5248 8 O 5.3132 0.4618 0.5528 O.3 1 UNL11 -0.5400 9 O 1.5811 -3.4300 1.7076 O.2 1 UNL11 -0.5247 10 O -6.0738 2.5852 -1.3723 O.2 1 UNL11 -0.5245 11 O -8.5785 1.8449 -0.5904 O.3 1 UNL11 -0.5479 12 N 4.0824 2.9801 0.2188 N.3 1 UNL11 -0.4437 13 C -1.0841 0.2773 0.4376 C.3 1 UNL11 0.2661 14 C -2.2853 0.4002 1.4047 C.3 1 UNL11 0.0146 15 C -0.2888 -1.0440 0.5883 C.3 1 UNL11 -0.3055 16 C 0.8450 -0.8138 -0.4463 C.3 1 UNL11 0.2609 17 C 1.0868 0.7379 -0.4901 C.3 1 UNL11 -0.1741 18 C -3.1777 -0.6925 0.7472 C.3 1 UNL11 -0.2035 19 C -0.0095 1.3631 0.3898 C.3 1 UNL11 -0.3220 20 C -3.0463 -0.2305 -0.7312 C.3 1 UNL11 0.4664 21 C -1.1696 -2.3016 0.4774 C.3 1 UNL11 0.1754 22 C 2.5185 1.1025 -0.0907 C.3 1 UNL11 -0.1311 23 C -2.6229 -2.0971 0.9595 C.3 1 UNL11 -0.3214 24 C -2.9983 1.7659 1.2749 C.3 1 UNL11 -0.2831 25 C 2.1476 -1.5544 -0.1439 C.3 1 UNL11 0.0226 26 C 3.5013 0.4259 -1.0704 C.3 1 UNL11 -0.2065 27 C -3.8977 1.0290 -1.0095 C.3 1 UNL11 0.0939 28 C 3.2782 -1.1047 -1.1015 C.3 1 UNL11 0.1409 29 C -1.9444 0.1534 2.8640 C.3 1 UNL11 -0.4589 30 C -3.3301 2.1781 -0.1689 C.3 1 UNL11 -0.3148 31 C 4.9501 0.8755 -0.7404 C.3 1 UNL11 0.3295 32 C 2.6868 2.6340 -0.1531 C.3 1 UNL11 -0.1343 33 C 5.0231 2.4549 -0.8057 C.3 1 UNL11 -0.0383 34 C 5.9836 0.2760 -1.6942 C.3 1 UNL11 -0.4859 35 C 6.4664 2.8928 -0.4943 C.3 1 UNL11 -0.2830 36 C 4.1814 4.4508 0.3934 C.3 1 UNL11 -0.1267 37 C 5.6102 4.8871 0.7814 C.3 1 UNL11 -0.0855 38 C 6.5834 4.4049 -0.3033 C.3 1 UNL11 -0.2827 39 C 1.7627 -3.8029 0.5777 C.2 1 UNL11 0.6088 40 C -6.2081 1.5362 -0.7951 C.2 1 UNL11 0.5515 41 C 5.9879 4.3554 2.1659 C.3 1 UNL11 -0.4451 42 C 1.7649 -5.2102 0.0321 C.3 1 UNL11 -0.1552 43 C -7.5183 1.0047 -0.2008 C.3 1 UNL11 0.2662 44 C 2.6774 -6.0782 0.9122 C.3 1 UNL11 -0.2552 45 C 0.3243 -5.7183 0.0446 C.3 1 UNL11 -0.4510 46 C -7.4136 0.9950 1.3328 C.3 1 UNL11 -0.2980 47 C -7.8395 -0.3650 -0.7871 C.3 1 UNL11 -0.4693 48 C 4.1354 -5.6321 0.8270 C.3 1 UNL11 -0.4469 49 C -7.1131 2.3793 1.9001 C.3 1 UNL11 -0.4403 50 H 0.1777 -1.0731 1.6067 H 1 UNL11 0.1799 51 H 0.9193 1.0653 -1.5496 H 1 UNL11 0.1683 52 H -4.2288 -0.6409 1.0924 H 1 UNL11 0.1686 53 H -0.3931 2.3025 -0.0396 H 1 UNL11 0.1593 54 H 0.3478 1.5995 1.4054 H 1 UNL11 0.1563 55 H -0.6994 -3.1364 1.0568 H 1 UNL11 0.1348 56 H 2.7402 0.7653 0.9505 H 1 UNL11 0.1617 57 H -3.2689 -2.8299 0.4218 H 1 UNL11 0.1754 58 H -2.6991 -2.3723 2.0283 H 1 UNL11 0.1507 59 H 2.4548 -1.4270 0.9217 H 1 UNL11 0.1731 60 H -2.3766 2.5527 1.7410 H 1 UNL11 0.1410 61 H -3.9350 1.7288 1.8665 H 1 UNL11 0.1449 62 H 3.2821 0.7988 -2.1039 H 1 UNL11 0.1493 63 H -3.9528 1.2671 -2.0930 H 1 UNL11 0.1660 64 H 3.0444 -1.4409 -2.1411 H 1 UNL11 0.1408 65 H -2.8438 0.1813 3.4919 H 1 UNL11 0.1514 66 H -1.4746 -0.8249 3.0278 H 1 UNL11 0.1577 67 H -1.2513 0.9120 3.2473 H 1 UNL11 0.1509 68 H -4.0406 3.0291 -0.1639 H 1 UNL11 0.1644 69 H -2.4178 2.5608 -0.6734 H 1 UNL11 0.1642 70 H 2.0021 3.1114 0.5828 H 1 UNL11 0.1405 71 H 2.4015 3.0159 -1.1555 H 1 UNL11 0.1191 72 H -0.4202 -0.7259 -1.9501 H 1 UNL11 0.3633 73 H 4.7479 2.7943 -1.8326 H 1 UNL11 0.1165 74 H -2.5949 -1.9396 -1.5500 H 1 UNL11 0.3774 75 H -0.4902 -2.6144 -1.3721 H 1 UNL11 0.3720 76 H 6.9817 0.2966 -1.2346 H 1 UNL11 0.1641 77 H 5.7888 -0.7847 -1.9075 H 1 UNL11 0.1878 78 H 6.0185 0.8070 -2.6471 H 1 UNL11 0.1385 79 H 6.8192 2.3682 0.4188 H 1 UNL11 0.1656 80 H 7.1384 2.5670 -1.3099 H 1 UNL11 0.1395 81 H 3.8658 5.0026 -0.5186 H 1 UNL11 0.1110 82 H 3.4811 4.7351 1.2102 H 1 UNL11 0.1362 83 H 4.2852 -2.7083 -0.5562 H 1 UNL11 0.3093 84 H 4.9229 1.0757 1.2175 H 1 UNL11 0.3277 85 H 5.6317 6.0040 0.8138 H 1 UNL11 0.1251 86 H 7.6213 4.6710 -0.0298 H 1 UNL11 0.1392 87 H 6.3758 4.9277 -1.2551 H 1 UNL11 0.1317 88 H 5.8399 3.2674 2.2204 H 1 UNL11 0.1637 89 H 7.0363 4.5609 2.4021 H 1 UNL11 0.1412 90 H 5.3697 4.8040 2.9493 H 1 UNL11 0.1379 91 H 2.1490 -5.2109 -1.0215 H 1 UNL11 0.1725 92 H 2.5849 -7.1373 0.6023 H 1 UNL11 0.1440 93 H 2.3321 -6.0413 1.9661 H 1 UNL11 0.1548 94 H 0.2532 -6.7198 -0.3949 H 1 UNL11 0.1534 95 H -0.3429 -5.0628 -0.5387 H 1 UNL11 0.1754 96 H -0.0806 -5.7750 1.0629 H 1 UNL11 0.1562 97 H -6.6362 0.2701 1.6448 H 1 UNL11 0.1524 98 H -8.3727 0.6229 1.7482 H 1 UNL11 0.1599 99 H -7.9823 -0.3028 -1.8758 H 1 UNL11 0.1708 100 H -7.0370 -1.0885 -0.5939 H 1 UNL11 0.1710 101 H -8.7749 -0.7608 -0.3719 H 1 UNL11 0.1639 102 H -8.2648 2.7561 -0.7906 H 1 UNL11 0.3378 103 H 4.2758 -4.6269 1.2448 H 1 UNL11 0.1530 104 H 4.7875 -6.3061 1.3964 H 1 UNL11 0.1486 105 H 4.5035 -5.6230 -0.2041 H 1 UNL11 0.1454 106 H -7.9128 3.0902 1.6531 H 1 UNL11 0.1544 107 H -7.0348 2.3503 2.9930 H 1 UNL11 0.1442 108 H -6.1735 2.7928 1.5151 H 1 UNL11 0.1460 @BOND 1 1 13 1 2 1 20 1 3 2 16 1 4 2 72 1 5 3 20 1 6 3 74 1 7 4 21 1 8 4 75 1 9 5 25 1 10 5 39 1 11 6 27 1 12 6 40 1 13 7 28 1 14 7 83 1 15 8 31 1 16 8 84 1 17 9 39 2 18 10 40 2 19 11 102 1 20 12 32 1 21 12 33 1 22 12 36 1 23 13 14 1 24 13 19 1 25 14 18 1 26 14 24 1 27 14 29 1 28 15 13 1 29 15 50 1 30 16 15 1 31 17 16 1 32 17 19 1 33 17 51 1 34 18 20 1 35 18 23 1 36 18 52 1 37 19 53 1 38 19 54 1 39 20 27 1 40 21 15 1 41 21 23 1 42 21 55 1 43 22 17 1 44 22 32 1 45 22 56 1 46 23 57 1 47 23 58 1 48 24 30 1 49 24 60 1 50 24 61 1 51 25 16 1 52 25 59 1 53 26 22 1 54 26 28 1 55 26 62 1 56 27 30 1 57 27 63 1 58 28 25 1 59 28 64 1 60 29 65 1 61 29 66 1 62 29 67 1 63 30 68 1 64 30 69 1 65 31 26 1 66 31 34 1 67 32 70 1 68 32 71 1 69 33 31 1 70 33 35 1 71 33 73 1 72 34 76 1 73 34 77 1 74 34 78 1 75 35 38 1 76 35 79 1 77 35 80 1 78 36 37 1 79 36 81 1 80 36 82 1 81 37 38 1 82 37 41 1 83 37 85 1 84 38 86 1 85 38 87 1 86 39 42 1 87 40 43 1 88 41 88 1 89 41 89 1 90 41 90 1 91 42 44 1 92 42 45 1 93 42 91 1 94 43 11 1 95 43 46 1 96 43 47 1 97 44 48 1 98 44 92 1 99 44 93 1 100 45 94 1 101 45 95 1 102 45 96 1 103 46 49 1 104 46 97 1 105 46 98 1 106 47 99 1 107 47 100 1 108 47 101 1 109 48 103 1 110 48 104 1 111 48 105 1 112 49 106 1 113 49 107 1 114 49 108 1