@MOLECULE (3alpha,5beta,8alpha,9beta,10alpha,13alpha,16beta)-17-(beta-l-glucopyranosyloxy)-16-hydroxykauran-3-yl beta-d-glucopyranoside 99 104 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4574 3.2111 1.0994 O.3 1 UNL11 -0.5758 2 O 4.9309 0.5176 -0.5586 O.3 1 UNL11 -0.4255 3 O -5.3601 0.7159 0.4883 O.3 1 UNL11 -0.3916 4 O 5.8479 -1.1075 0.6974 O.3 1 UNL11 -0.4746 5 O -5.7291 -1.0482 -0.8568 O.3 1 UNL11 -0.4717 6 O 7.0780 0.2609 -2.4452 O.3 1 UNL11 -0.5588 7 O -7.5872 -0.0213 2.1343 O.3 1 UNL11 -0.5263 8 O 9.4811 -0.5762 -1.0441 O.3 1 UNL11 -0.5641 9 O 8.9046 -2.9752 0.4579 O.3 1 UNL11 -0.5511 10 O -7.8912 -2.9286 2.0186 O.3 1 UNL11 -0.5586 11 O -7.9619 -3.8519 -0.7095 O.3 1 UNL11 -0.5497 12 O 5.3375 -3.0579 2.6126 O.3 1 UNL11 -0.5382 13 O -5.4285 -2.1214 -3.4632 O.3 1 UNL11 -0.5360 14 C -1.3233 2.0504 0.8186 C.3 1 UNL11 0.0802 15 C -0.7028 1.2106 -0.3279 C.3 1 UNL11 -0.1408 16 C 0.8198 1.4726 -0.5920 C.3 1 UNL11 0.0776 17 C 1.5466 1.3066 0.7744 C.3 1 UNL11 -0.1493 18 C -1.6274 3.4952 0.3678 C.3 1 UNL11 -0.2950 19 C -2.8231 3.2769 -0.5764 C.3 1 UNL11 -0.1284 20 C -2.7495 1.4915 1.1298 C.3 1 UNL11 -0.3560 21 C -0.4635 2.0047 2.0843 C.3 1 UNL11 -0.3000 22 C -3.7173 2.3331 0.2695 C.3 1 UNL11 0.2861 23 C -1.5720 1.2919 -1.6066 C.3 1 UNL11 -0.2759 24 C 1.0023 2.3271 1.7840 C.3 1 UNL11 -0.2701 25 C 3.0971 1.3057 0.7183 C.3 1 UNL11 0.0679 26 C -2.2997 2.6248 -1.8596 C.3 1 UNL11 -0.2761 27 C 1.3366 0.3473 -1.5299 C.3 1 UNL11 -0.2983 28 C 3.5412 0.2495 -0.3305 C.3 1 UNL11 0.1051 29 C 1.0626 2.8227 -1.2661 C.3 1 UNL11 -0.4590 30 C 2.8554 0.3850 -1.6920 C.3 1 UNL11 -0.3184 31 C -4.7256 1.4915 -0.5303 C.3 1 UNL11 -0.1083 32 C 3.7227 2.6671 0.4085 C.3 1 UNL11 -0.4464 33 C 3.6462 0.8284 2.0809 C.3 1 UNL11 -0.4707 34 C 5.7491 -0.6068 -0.6322 C.3 1 UNL11 0.2701 35 C -6.3668 -0.1305 0.0231 C.3 1 UNL11 0.2675 36 C 7.1236 -0.0505 -1.0685 C.3 1 UNL11 0.0322 37 C -6.8556 -0.8691 1.2894 C.3 1 UNL11 0.0275 38 C 8.1917 -1.1466 -0.9451 C.3 1 UNL11 0.0693 39 C 6.7264 -2.2100 0.8316 C.3 1 UNL11 0.0482 40 C 8.1600 -1.7763 0.4612 C.3 1 UNL11 0.0718 41 C -7.7276 -2.0751 0.9048 C.3 1 UNL11 0.0368 42 C -6.5714 -2.0797 -1.3394 C.3 1 UNL11 0.0478 43 C -7.0301 -2.9510 -0.1531 C.3 1 UNL11 0.0742 44 C 6.6285 -2.5709 2.3222 C.3 1 UNL11 -0.0118 45 C -5.6670 -2.8724 -2.2942 C.3 1 UNL11 -0.0132 46 H -0.7555 0.1425 0.0189 H 1 UNL11 0.1303 47 H 1.2621 0.2855 1.1509 H 1 UNL11 0.1375 48 H -1.9147 4.1274 1.2262 H 1 UNL11 0.1505 49 H -0.7817 3.9924 -0.1185 H 1 UNL11 0.1451 50 H -3.3613 4.2195 -0.7996 H 1 UNL11 0.1505 51 H -2.8337 0.4169 0.9200 H 1 UNL11 0.1529 52 H -2.9962 1.6132 2.1977 H 1 UNL11 0.1567 53 H -0.5371 1.0039 2.5525 H 1 UNL11 0.1401 54 H -0.8604 2.7150 2.8346 H 1 UNL11 0.1429 55 H -2.3254 0.4804 -1.5510 H 1 UNL11 0.1290 56 H -0.9582 1.0522 -2.4955 H 1 UNL11 0.1372 57 H 1.0999 3.3565 1.3954 H 1 UNL11 0.1411 58 H 1.5893 2.3023 2.7206 H 1 UNL11 0.1395 59 H -1.6124 3.3368 -2.3591 H 1 UNL11 0.1420 60 H -3.1250 2.4644 -2.5772 H 1 UNL11 0.1285 61 H 1.0264 -0.6395 -1.1388 H 1 UNL11 0.1380 62 H 0.8610 0.4415 -2.5244 H 1 UNL11 0.1410 63 H 3.4035 -0.7737 0.0804 H 1 UNL11 0.1272 64 H 2.0695 2.8943 -1.6923 H 1 UNL11 0.1448 65 H 0.9596 3.6548 -0.5597 H 1 UNL11 0.1500 66 H 0.3589 2.9922 -2.0880 H 1 UNL11 0.1466 67 H 3.1892 -0.4255 -2.3662 H 1 UNL11 0.1388 68 H 3.1766 1.3239 -2.1829 H 1 UNL11 0.1532 69 H -5.4722 2.1269 -1.0342 H 1 UNL11 0.1326 70 H -4.2424 0.8198 -1.2575 H 1 UNL11 0.1459 71 H 3.5797 2.9586 -0.6364 H 1 UNL11 0.1455 72 H 3.3049 3.4565 1.0401 H 1 UNL11 0.1437 73 H 4.8077 2.6434 0.5800 H 1 UNL11 0.1540 74 H 4.7185 0.5962 2.0012 H 1 UNL11 0.1676 75 H 3.5399 1.5987 2.8503 H 1 UNL11 0.1459 76 H 3.1394 -0.0721 2.4372 H 1 UNL11 0.1370 77 H -5.0976 2.7030 1.6389 H 1 UNL11 0.3298 78 H 5.3379 -1.3889 -1.2997 H 1 UNL11 0.1227 79 H -7.1521 0.4242 -0.5271 H 1 UNL11 0.1121 80 H 7.3932 0.8630 -0.4935 H 1 UNL11 0.1600 81 H -5.9907 -1.1689 1.9326 H 1 UNL11 0.1895 82 H 8.0892 -1.9118 -1.7483 H 1 UNL11 0.1520 83 H 6.3772 -3.0508 0.1925 H 1 UNL11 0.1508 84 H 8.6013 -1.0831 1.2120 H 1 UNL11 0.1497 85 H -8.7434 -1.7664 0.5699 H 1 UNL11 0.1414 86 H -7.4366 -1.6407 -1.8834 H 1 UNL11 0.1494 87 H -6.1944 -3.5296 0.2997 H 1 UNL11 0.1514 88 H 6.3900 0.9443 -2.6084 H 1 UNL11 0.3364 89 H 7.2998 -3.4158 2.5724 H 1 UNL11 0.1612 90 H 6.8434 -1.7043 2.9725 H 1 UNL11 0.1287 91 H -8.2806 0.4734 1.6511 H 1 UNL11 0.3141 92 H 9.5478 -0.0495 -1.8717 H 1 UNL11 0.3390 93 H -4.7015 -3.1357 -1.8262 H 1 UNL11 0.1318 94 H -6.1792 -3.7844 -2.6616 H 1 UNL11 0.1643 95 H 9.8094 -2.7980 0.1138 H 1 UNL11 0.3376 96 H -8.0750 -2.3978 2.8267 H 1 UNL11 0.3396 97 H -8.3817 -4.3769 0.0101 H 1 UNL11 0.3392 98 H 4.6688 -2.3891 2.3466 H 1 UNL11 0.3218 99 H -5.0255 -1.2593 -3.2253 H 1 UNL11 0.3189 @BOND 1 1 77 1 2 2 28 1 3 2 34 1 4 3 31 1 5 3 35 1 6 4 34 1 7 4 39 1 8 5 35 1 9 5 42 1 10 6 36 1 11 6 88 1 12 7 37 1 13 7 91 1 14 8 38 1 15 8 92 1 16 9 40 1 17 9 95 1 18 10 41 1 19 10 96 1 20 11 43 1 21 11 97 1 22 12 44 1 23 12 98 1 24 13 45 1 25 13 99 1 26 14 15 1 27 14 18 1 28 14 20 1 29 14 21 1 30 15 16 1 31 15 23 1 32 15 46 1 33 16 17 1 34 16 27 1 35 16 29 1 36 17 24 1 37 17 25 1 38 17 47 1 39 18 19 1 40 18 48 1 41 18 49 1 42 19 22 1 43 19 26 1 44 19 50 1 45 20 22 1 46 20 51 1 47 20 52 1 48 21 24 1 49 21 53 1 50 21 54 1 51 22 1 1 52 22 31 1 53 23 26 1 54 23 55 1 55 23 56 1 56 24 57 1 57 24 58 1 58 25 28 1 59 25 32 1 60 25 33 1 61 26 59 1 62 26 60 1 63 27 30 1 64 27 61 1 65 27 62 1 66 28 30 1 67 28 63 1 68 29 64 1 69 29 65 1 70 29 66 1 71 30 67 1 72 30 68 1 73 31 69 1 74 31 70 1 75 32 71 1 76 32 72 1 77 32 73 1 78 33 74 1 79 33 75 1 80 33 76 1 81 34 36 1 82 34 78 1 83 35 37 1 84 35 79 1 85 36 38 1 86 36 80 1 87 37 41 1 88 37 81 1 89 38 40 1 90 38 82 1 91 39 40 1 92 39 44 1 93 39 83 1 94 40 84 1 95 41 43 1 96 41 85 1 97 42 43 1 98 42 45 1 99 42 86 1 100 43 87 1 101 44 89 1 102 44 90 1 103 45 93 1 104 45 94 1