@MOLECULE (3beta,5alpha,12alpha,13beta)-28-methyl-6-oxo-5,6,12,13-tetrahydroveratraman-3-yl beta-d-glucopyranoside 99 104 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3661 0.2104 -3.1825 O.2 1 UNL11 -0.4649 2 O -3.7841 -0.9363 0.3662 O.3 1 UNL11 -0.4453 3 O -5.6307 0.3609 0.4614 O.3 1 UNL11 -0.4788 4 O -5.4113 -3.0813 -0.7091 O.3 1 UNL11 -0.5582 5 O -8.0348 -2.9007 0.5654 O.3 1 UNL11 -0.5656 6 O -9.1307 -0.2905 0.0198 O.3 1 UNL11 -0.5507 7 O -6.6406 2.9938 0.2779 O.3 1 UNL11 -0.5382 8 N 4.6328 -1.7054 0.2811 N.3 1 UNL11 -0.4242 9 C 0.9571 2.1105 0.1083 C.3 1 UNL11 -0.1582 10 C 1.8432 1.9332 -1.1454 C.3 1 UNL11 -0.1129 11 C 2.9195 3.0217 -0.9677 C.3 1 UNL11 -0.1197 12 C 3.1542 3.0931 0.5751 C.3 1 UNL11 -0.1213 13 C -0.0294 0.9303 0.2321 C.3 1 UNL11 0.0890 14 C 1.9803 2.3170 1.2323 C.3 1 UNL11 -0.2878 15 C 4.5413 2.5378 0.9710 C.3 1 UNL11 -0.1043 16 C -0.9486 1.0415 -1.0223 C.3 1 UNL11 -0.2365 17 C 4.2002 2.7211 -1.7464 C.3 1 UNL11 -0.2780 18 C 4.7678 1.1966 0.2416 C.3 1 UNL11 -0.1203 19 C 0.9970 2.0012 -2.4126 C.3 1 UNL11 -0.4034 20 C -0.9038 1.1105 1.4919 C.3 1 UNL11 -0.2878 21 C 4.9162 1.4472 -1.2740 C.3 1 UNL11 -0.2750 22 C -0.1249 0.9888 -2.2961 C.2 1 UNL11 0.4799 23 C -2.0410 -0.0253 -1.0025 C.3 1 UNL11 -0.3185 24 C 0.6937 -0.4184 0.2834 C.3 1 UNL11 -0.4603 25 C 5.9472 0.3694 0.8054 C.3 1 UNL11 -0.1257 26 C -2.0637 0.1119 1.5418 C.3 1 UNL11 -0.3040 27 C -2.8959 0.1806 0.2544 C.3 1 UNL11 0.1424 28 C 4.6499 2.4298 2.4963 C.3 1 UNL11 -0.4555 29 C 5.9571 -1.0425 0.1525 C.3 1 UNL11 0.0399 30 C 7.2964 1.0671 0.5965 C.3 1 UNL11 -0.4519 31 C 7.1033 -1.9209 0.7092 C.3 1 UNL11 -0.3267 32 C 7.1344 -3.2636 -0.0308 C.3 1 UNL11 -0.2787 33 C 4.6568 -3.0033 -0.4289 C.3 1 UNL11 -0.1168 34 C 5.7687 -3.9650 0.0535 C.3 1 UNL11 -0.1281 35 C -5.0464 -0.7536 -0.2020 C.3 1 UNL11 0.2784 36 C 4.1706 -1.8676 1.6751 C.3 1 UNL11 -0.2766 37 C -5.8123 -2.0458 0.1637 C.3 1 UNL11 0.0315 38 C 5.7616 -5.2337 -0.8004 C.3 1 UNL11 -0.4575 39 C -7.3170 -1.8798 -0.0990 C.3 1 UNL11 0.0695 40 C -6.9712 0.6145 0.0778 C.3 1 UNL11 0.0511 41 C -7.8450 -0.5742 0.5265 C.3 1 UNL11 0.0727 42 C -7.3326 1.8988 0.8368 C.3 1 UNL11 -0.0132 43 H 0.3630 3.0511 0.0091 H 1 UNL11 0.1345 44 H 2.3495 0.9342 -1.1119 H 1 UNL11 0.1681 45 H 2.5164 4.0005 -1.3118 H 1 UNL11 0.1250 46 H 3.1057 4.1565 0.8934 H 1 UNL11 0.1222 47 H 2.3196 1.3484 1.6375 H 1 UNL11 0.1496 48 H 1.5573 2.8736 2.0797 H 1 UNL11 0.1304 49 H 5.3164 3.2643 0.6240 H 1 UNL11 0.1325 50 H -1.4431 2.0486 -1.0012 H 1 UNL11 0.1569 51 H 3.9675 2.6326 -2.8248 H 1 UNL11 0.1349 52 H 4.8871 3.5852 -1.6586 H 1 UNL11 0.1312 53 H 3.8413 0.5776 0.3879 H 1 UNL11 0.1633 54 H 0.5773 3.0117 -2.5703 H 1 UNL11 0.1628 55 H 1.6146 1.7910 -3.3088 H 1 UNL11 0.1737 56 H -0.2748 0.9940 2.3947 H 1 UNL11 0.1455 57 H -1.2971 2.1434 1.5334 H 1 UNL11 0.1367 58 H 4.5164 0.5674 -1.8162 H 1 UNL11 0.1443 59 H 5.9821 1.5128 -1.5557 H 1 UNL11 0.1338 60 H -1.6046 -1.0426 -1.0175 H 1 UNL11 0.1678 61 H -2.6592 0.0295 -1.9178 H 1 UNL11 0.1547 62 H 1.1634 -0.6733 -0.6756 H 1 UNL11 0.1590 63 H 1.4884 -0.4218 1.0388 H 1 UNL11 0.1523 64 H 0.0095 -1.2394 0.5245 H 1 UNL11 0.1519 65 H 5.7920 0.2414 1.9033 H 1 UNL11 0.1365 66 H -1.6913 -0.9201 1.6905 H 1 UNL11 0.1557 67 H -2.7131 0.3146 2.4145 H 1 UNL11 0.1476 68 H -3.4696 1.1297 0.2039 H 1 UNL11 0.1287 69 H 4.2782 3.3383 2.9826 H 1 UNL11 0.1414 70 H 5.6913 2.2963 2.8105 H 1 UNL11 0.1442 71 H 4.0737 1.5864 2.8900 H 1 UNL11 0.1431 72 H 6.1221 -0.9096 -0.9513 H 1 UNL11 0.1418 73 H 8.0625 0.6673 1.2688 H 1 UNL11 0.1394 74 H 7.2179 2.1419 0.7992 H 1 UNL11 0.1498 75 H 7.6637 0.9560 -0.4290 H 1 UNL11 0.1445 76 H 8.0732 -1.4081 0.5893 H 1 UNL11 0.1427 77 H 6.9746 -2.0776 1.7936 H 1 UNL11 0.1399 78 H 7.9201 -3.9141 0.3946 H 1 UNL11 0.1343 79 H 7.4143 -3.1042 -1.0889 H 1 UNL11 0.1397 80 H 4.7851 -2.7847 -1.5121 H 1 UNL11 0.1424 81 H 3.6612 -3.4829 -0.3250 H 1 UNL11 0.1374 82 H 5.5711 -4.2403 1.1158 H 1 UNL11 0.1331 83 H -4.9786 -0.5495 -1.2894 H 1 UNL11 0.1279 84 H 3.2021 -2.3950 1.6734 H 1 UNL11 0.1437 85 H 4.8630 -2.4196 2.3271 H 1 UNL11 0.1201 86 H 3.9987 -0.8721 2.1172 H 1 UNL11 0.1425 87 H -5.6065 -2.3531 1.2136 H 1 UNL11 0.1601 88 H 6.5351 -5.9377 -0.4731 H 1 UNL11 0.1462 89 H 4.7983 -5.7521 -0.7369 H 1 UNL11 0.1450 90 H 5.9472 -5.0118 -1.8575 H 1 UNL11 0.1473 91 H -7.5504 -1.9447 -1.1871 H 1 UNL11 0.1547 92 H -7.0300 0.7734 -1.0221 H 1 UNL11 0.1523 93 H -7.9081 -0.6610 1.6340 H 1 UNL11 0.1499 94 H -4.4381 -3.2089 -0.6542 H 1 UNL11 0.3376 95 H -8.4016 2.1569 0.6980 H 1 UNL11 0.1636 96 H -7.0909 1.8272 1.9121 H 1 UNL11 0.1300 97 H -7.6795 -3.7798 0.3058 H 1 UNL11 0.3391 98 H -9.7133 -1.0738 0.1482 H 1 UNL11 0.3383 99 H -5.6766 2.8117 0.2841 H 1 UNL11 0.3188 @BOND 1 1 22 2 2 2 27 1 3 2 35 1 4 3 35 1 5 3 40 1 6 4 37 1 7 4 94 1 8 5 39 1 9 5 97 1 10 6 41 1 11 6 98 1 12 7 42 1 13 7 99 1 14 8 29 1 15 8 33 1 16 8 36 1 17 9 10 1 18 9 14 1 19 9 43 1 20 10 11 1 21 10 19 1 22 10 44 1 23 11 12 1 24 11 17 1 25 11 45 1 26 12 14 1 27 12 15 1 28 12 46 1 29 13 9 1 30 13 20 1 31 13 24 1 32 14 47 1 33 14 48 1 34 15 18 1 35 15 28 1 36 15 49 1 37 16 13 1 38 16 22 1 39 16 23 1 40 16 50 1 41 17 21 1 42 17 51 1 43 17 52 1 44 18 21 1 45 18 25 1 46 18 53 1 47 19 22 1 48 19 54 1 49 19 55 1 50 20 26 1 51 20 56 1 52 20 57 1 53 21 58 1 54 21 59 1 55 23 27 1 56 23 60 1 57 23 61 1 58 24 62 1 59 24 63 1 60 24 64 1 61 25 29 1 62 25 30 1 63 25 65 1 64 26 27 1 65 26 66 1 66 26 67 1 67 27 68 1 68 28 69 1 69 28 70 1 70 28 71 1 71 29 31 1 72 29 72 1 73 30 73 1 74 30 74 1 75 30 75 1 76 31 32 1 77 31 76 1 78 31 77 1 79 32 34 1 80 32 78 1 81 32 79 1 82 33 34 1 83 33 80 1 84 33 81 1 85 34 38 1 86 34 82 1 87 35 37 1 88 35 83 1 89 36 84 1 90 36 85 1 91 36 86 1 92 37 39 1 93 37 87 1 94 38 88 1 95 38 89 1 96 38 90 1 97 39 41 1 98 39 91 1 99 40 41 1 100 40 42 1 101 40 92 1 102 41 93 1 103 42 95 1 104 42 96 1