@MOLECULE (3beta,6alpha,12beta,24r)-3,12,24-trihydroxy-20,25-epoxydammaran-6-yl beta-d-glucopyranoside 108 113 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.3036 0.3346 0.3714 C.3 1 UNL1 0.0597 2 C -1.2774 -0.3495 1.3855 C.3 1 UNL1 0.0641 3 C 0.5768 2.7306 -0.2376 C.3 1 UNL1 0.0829 4 C -0.4520 1.8763 0.5757 C.3 1 UNL1 -0.1562 5 C 4.0187 -0.7010 -0.3796 C.3 1 UNL1 0.2759 6 C 2.0033 2.2614 0.2068 C.3 1 UNL1 -0.2020 7 C 5.3501 -0.9874 0.3539 C.3 1 UNL1 0.0307 8 C -2.7251 0.0678 0.9947 C.3 1 UNL1 -0.2090 9 C 5.9368 -2.3419 -0.0784 C.3 1 UNL1 0.0706 10 C -4.8412 -1.4255 0.7329 C.3 1 UNL1 0.3142 11 C 2.1516 0.7626 -0.1286 C.3 1 UNL1 0.1436 12 C 4.8715 -3.4485 -0.0105 C.3 1 UNL1 0.0736 13 C -3.6620 -0.9644 1.6519 C.3 1 UNL1 -0.1571 14 C -2.8808 1.5585 1.3102 C.3 1 UNL1 0.1682 15 C 3.6042 -3.0131 -0.7779 C.3 1 UNL1 0.0429 16 C 2.8628 4.6232 0.0969 C.3 1 UNL1 0.1345 17 C -5.8775 -0.7981 -1.9211 C.3 1 UNL1 0.0922 18 C 2.4496 -4.0089 -0.5518 C.3 1 UNL1 -0.0080 19 C -0.6307 -0.1310 -1.0591 C.3 1 UNL1 -0.4609 20 C -0.9341 0.0221 2.8433 C.3 1 UNL1 -0.4668 21 C 0.3231 2.6473 -1.7449 C.3 1 UNL1 -0.4596 22 C 4.4755 2.7939 0.4510 C.3 1 UNL1 -0.4460 23 C 3.4411 3.0375 -1.7991 C.3 1 UNL1 -0.4513 24 C -5.8057 -2.2927 1.5537 C.3 1 UNL1 -0.5041 25 C -6.5188 1.4085 -0.8811 C.3 1 UNL1 -0.4878 26 C -7.7858 -0.6614 -0.2260 C.3 1 UNL1 -0.4838 27 H 5.9915 0.8770 0.1148 H 1 UNL1 0.3401 28 H 7.5758 -2.0198 0.9743 H 1 UNL1 0.3412 29 H 6.1885 -4.8938 -0.3129 H 1 UNL1 0.3483 30 H -4.7750 1.3088 0.8043 H 1 UNL1 0.3591 31 H 3.7570 6.3374 -0.3628 H 1 UNL1 0.3097 32 H -6.7573 -1.3317 -3.6157 H 1 UNL1 0.3131 33 H 3.6955 -5.4517 -1.0657 H 1 UNL1 0.3438 34 C 1.1449 -0.0672 0.6821 C.3 1 UNL1 -0.3508 35 C -1.9068 2.3390 0.3913 C.3 1 UNL1 -0.3214 36 C -1.3728 -1.8911 1.3521 C.3 1 UNL1 -0.2879 37 C 0.4028 4.2092 0.2029 C.3 1 UNL1 -0.2892 38 C -2.7477 -2.1759 1.9920 C.3 1 UNL1 -0.2724 39 C -4.3396 -2.1592 -0.5254 C.3 1 UNL1 -0.3329 40 C 1.4922 5.1169 -0.3636 C.3 1 UNL1 -0.3362 41 C -5.4031 -2.2187 -1.6167 C.3 1 UNL1 -0.3276 42 O 6.3207 -0.0483 -0.0516 O.3 1 UNL1 -0.5719 43 O 6.9277 -2.7488 0.8446 O.3 1 UNL1 -0.5667 44 O 5.3344 -4.5948 -0.6987 O.3 1 UNL1 -0.5779 45 O -4.1666 2.0500 1.0187 O.3 1 UNL1 -0.6139 46 O 3.8813 5.3875 -0.5334 O.3 1 UNL1 -0.5692 47 O -6.9759 -0.8177 -2.8164 O.3 1 UNL1 -0.5568 48 O 2.7428 -5.2322 -1.1829 O.3 1 UNL1 -0.5542 49 O 3.4525 0.3655 0.3238 O.3 1 UNL1 -0.4321 50 O 3.1325 -1.8043 -0.2253 O.3 1 UNL1 -0.4592 51 O -5.4882 -0.2065 0.4112 O.3 1 UNL1 -0.5147 52 C 3.1713 3.1489 -0.2986 C.3 1 UNL1 0.0864 53 C -6.4297 -0.1049 -0.6486 C.3 1 UNL1 0.3252 54 H -0.1928 2.0719 1.6535 H 1 UNL1 0.1401 55 H 2.0288 2.3458 1.3268 H 1 UNL1 0.1507 56 H -4.1034 -0.5337 2.5760 H 1 UNL1 0.1522 57 H -2.8614 -0.0380 -0.1123 H 1 UNL1 0.1585 58 H 4.1323 -0.4655 -1.4570 H 1 UNL1 0.1224 59 H 5.2208 -0.9262 1.4580 H 1 UNL1 0.1595 60 H 6.4108 -2.2783 -1.0854 H 1 UNL1 0.1561 61 H 2.0736 0.5776 -1.2192 H 1 UNL1 0.1238 62 H 4.6550 -3.7306 1.0440 H 1 UNL1 0.1508 63 H 1.3767 0.0472 1.7575 H 1 UNL1 0.1552 64 H 1.2791 -1.1480 0.4779 H 1 UNL1 0.1718 65 H -2.7276 1.7988 2.3827 H 1 UNL1 0.1238 66 H 3.8155 -2.8923 -1.8632 H 1 UNL1 0.1475 67 H -2.0147 3.4156 0.6184 H 1 UNL1 0.1506 68 H -2.2372 2.2303 -0.6568 H 1 UNL1 0.1502 69 H -1.3298 -2.2829 0.3234 H 1 UNL1 0.1373 70 H -0.5516 -2.3758 1.8981 H 1 UNL1 0.1389 71 H -0.5874 4.5791 -0.1288 H 1 UNL1 0.1488 72 H 0.3976 4.2752 1.3071 H 1 UNL1 0.1388 73 H -2.6514 -2.2790 3.0859 H 1 UNL1 0.1361 74 H -3.1575 -3.1331 1.6396 H 1 UNL1 0.1348 75 H 2.9768 4.7552 1.1974 H 1 UNL1 0.1116 76 H -3.4323 -1.6545 -0.9161 H 1 UNL1 0.1546 77 H -4.0153 -3.1823 -0.2562 H 1 UNL1 0.1528 78 H -5.0685 -0.1911 -2.3834 H 1 UNL1 0.1250 79 H 1.3284 6.1603 -0.0372 H 1 UNL1 0.1356 80 H 1.4546 5.1475 -1.4697 H 1 UNL1 0.1559 81 H -6.2591 -2.8488 -1.3064 H 1 UNL1 0.1561 82 H -4.9973 -2.6993 -2.5255 H 1 UNL1 0.1398 83 H -1.4959 0.3965 -1.4737 H 1 UNL1 0.1495 84 H 0.2051 0.0332 -1.7466 H 1 UNL1 0.1470 85 H -0.8421 -1.2061 -1.0939 H 1 UNL1 0.1439 86 H -0.7450 1.0914 2.9833 H 1 UNL1 0.1470 87 H -1.7526 -0.2456 3.5210 H 1 UNL1 0.1515 88 H -0.0407 -0.5112 3.1858 H 1 UNL1 0.1449 89 H -0.7480 2.5681 -1.9661 H 1 UNL1 0.1523 90 H 0.6822 3.5396 -2.2720 H 1 UNL1 0.1466 91 H 0.8222 1.7919 -2.2088 H 1 UNL1 0.1443 92 H 2.2654 -4.1927 0.5214 H 1 UNL1 0.1270 93 H 1.5150 -3.6667 -1.0331 H 1 UNL1 0.1465 94 H 4.9885 1.9517 -0.0321 H 1 UNL1 0.1327 95 H 5.1759 3.6408 0.4338 H 1 UNL1 0.1604 96 H 4.2897 2.5245 1.4946 H 1 UNL1 0.1449 97 H 2.6331 3.4648 -2.3990 H 1 UNL1 0.1479 98 H 4.3483 3.6010 -2.0662 H 1 UNL1 0.1648 99 H 3.5881 1.9998 -2.1087 H 1 UNL1 0.1350 100 H -6.4193 -1.6583 2.2075 H 1 UNL1 0.1664 101 H -6.4891 -2.8622 0.9170 H 1 UNL1 0.1525 102 H -5.2768 -3.0088 2.1889 H 1 UNL1 0.1512 103 H -5.5358 1.8534 -1.0878 H 1 UNL1 0.1667 104 H -7.1715 1.6237 -1.7360 H 1 UNL1 0.1679 105 H -6.9234 1.9244 -0.0013 H 1 UNL1 0.1640 106 H -8.0676 -0.2906 0.7658 H 1 UNL1 0.1560 107 H -8.5617 -0.3587 -0.9438 H 1 UNL1 0.1684 108 H -7.7989 -1.7543 -0.1955 H 1 UNL1 0.1490 @BOND 1 32 47 1 2 47 17 1 3 82 41 1 4 97 23 1 5 78 17 1 6 90 21 1 7 91 21 1 8 99 23 1 9 98 23 1 10 89 21 1 11 17 41 1 12 17 53 1 13 66 15 1 14 23 52 1 15 84 19 1 16 21 3 1 17 104 25 1 18 41 81 1 19 41 39 1 20 83 19 1 21 80 40 1 22 58 5 1 23 61 11 1 24 48 33 1 25 48 18 1 26 85 19 1 27 103 25 1 28 60 9 1 29 19 1 1 30 93 18 1 31 107 26 1 32 76 39 1 33 25 53 1 34 25 105 1 35 15 18 1 36 15 50 1 37 15 12 1 38 44 29 1 39 44 12 1 40 68 35 1 41 53 26 1 42 53 51 1 43 18 92 1 44 46 31 1 45 46 16 1 46 39 77 1 47 39 10 1 48 5 50 1 49 5 49 1 50 5 7 1 51 40 79 1 52 40 16 1 53 40 37 1 54 52 16 1 55 52 6 1 56 52 22 1 57 3 37 1 58 3 6 1 59 3 4 1 60 26 108 1 61 26 106 1 62 71 37 1 63 11 6 1 64 11 49 1 65 11 34 1 66 57 8 1 67 9 12 1 68 9 7 1 69 9 43 1 70 42 27 1 71 42 7 1 72 94 22 1 73 12 62 1 74 16 75 1 75 37 72 1 76 6 55 1 77 69 36 1 78 7 59 1 79 1 4 1 80 1 34 1 81 1 2 1 82 35 4 1 83 35 67 1 84 35 14 1 85 51 10 1 86 95 22 1 87 22 96 1 88 64 34 1 89 4 54 1 90 34 63 1 91 10 24 1 92 10 13 1 93 30 45 1 94 43 28 1 95 101 24 1 96 8 14 1 97 8 2 1 98 8 13 1 99 45 14 1 100 14 65 1 101 36 2 1 102 36 70 1 103 36 38 1 104 2 20 1 105 24 102 1 106 24 100 1 107 74 38 1 108 13 38 1 109 13 56 1 110 38 73 1 111 20 86 1 112 20 88 1 113 20 87 1