@MOLECULE (1beta,3beta,5alpha,25s)-3-hydroxyspirostan-1-yl 6-deoxy-4-o-sulfo-beta-l-galactopyranoside 99 105 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 3.9096 4.0819 0.2105 S.O2 1 UNL1 2.5606 2 O -5.7315 -0.5190 -0.1428 O.3 1 UNL1 -0.4696 3 O -6.7797 1.2719 0.8326 O.3 1 UNL1 -0.4324 4 O 3.0581 -1.5190 -0.6059 O.3 1 UNL1 -0.4399 5 O 4.0211 -4.0101 -1.1470 O.3 1 UNL1 -0.6022 6 O 4.2048 0.0814 -1.5192 O.3 1 UNL1 -0.3947 7 O 4.3204 -0.7291 2.0054 O.3 1 UNL1 -0.5676 8 O 5.5186 1.7930 2.0340 O.3 1 UNL1 -0.5814 9 O 4.1507 2.6239 -0.5104 O.3 1 UNL1 -0.7161 10 O 2.4267 4.3804 -0.3983 O.3 1 UNL1 -0.7779 11 O 3.7584 3.7827 1.6174 O.2 1 UNL1 -0.9328 12 O 4.8443 5.0426 -0.2708 O.2 1 UNL1 -0.8318 13 C -2.5146 -0.1898 0.1446 C.3 1 UNL1 0.0770 14 C -2.5462 -1.6556 0.6843 C.3 1 UNL1 -0.1413 15 C -1.4487 -2.5101 0.0536 C.3 1 UNL1 -0.1095 16 C -3.7681 0.3966 0.8530 C.3 1 UNL1 -0.2018 17 C -0.0857 -1.8897 0.4659 C.3 1 UNL1 -0.1334 18 C 1.0991 -2.7196 -0.1115 C.3 1 UNL1 0.0368 19 C -4.7765 -0.8016 0.8708 C.3 1 UNL1 0.1255 20 C -4.0094 -2.0759 0.4798 C.3 1 UNL1 -0.3220 21 C -1.1799 0.4295 0.5794 C.3 1 UNL1 -0.2907 22 C -0.0103 -0.4101 0.0346 C.3 1 UNL1 -0.2809 23 C -4.5313 1.5298 0.1442 C.3 1 UNL1 -0.1500 24 C 0.9457 -4.1907 0.3650 C.3 1 UNL1 -0.1100 25 C -1.5481 -3.9628 0.5401 C.3 1 UNL1 -0.2854 26 C -5.9094 0.8894 -0.2049 C.3 1 UNL1 0.4399 27 C -0.4055 -4.7913 -0.0516 C.3 1 UNL1 -0.2801 28 C -2.6598 -0.1249 -1.3803 C.3 1 UNL1 -0.4621 29 C 2.4371 -2.1682 0.5020 C.3 1 UNL1 0.1131 30 C 2.0897 -5.0729 -0.1572 C.3 1 UNL1 -0.3489 31 C 1.1136 -2.6391 -1.6420 C.3 1 UNL1 -0.4517 32 C 3.3728 -3.2535 1.0510 C.3 1 UNL1 -0.3922 33 C 3.4696 -4.4339 0.0810 C.3 1 UNL1 0.1873 34 C -4.6805 2.7700 1.0183 C.3 1 UNL1 -0.4386 35 C -6.4990 1.1822 -1.5882 C.3 1 UNL1 -0.3429 36 C -7.7987 1.9765 -1.4313 C.3 1 UNL1 -0.2572 37 C -8.0820 0.7277 0.7281 C.3 1 UNL1 -0.0393 38 C -8.7945 1.1927 -0.5597 C.3 1 UNL1 -0.1243 39 C 4.2234 -0.7645 -0.3676 C.3 1 UNL1 0.2801 40 C -10.0112 2.0576 -0.2239 C.3 1 UNL1 -0.4539 41 C 4.1977 0.1310 0.8941 C.3 1 UNL1 0.0244 42 C 5.4247 1.0648 0.8495 C.3 1 UNL1 0.0467 43 C 5.3204 0.9428 -1.6398 C.3 1 UNL1 0.1198 44 C 5.3725 1.9221 -0.4305 C.3 1 UNL1 0.0836 45 C 5.0638 1.6797 -2.9472 C.3 1 UNL1 -0.4522 46 H 3.7034 -3.1091 -1.3783 H 1 UNL1 0.3487 47 H 4.6898 -0.2275 2.7723 H 1 UNL1 0.3444 48 H 4.8033 2.4754 2.1262 H 1 UNL1 0.3705 49 H 1.7100 3.7871 -0.1053 H 1 UNL1 0.3965 50 H -2.3553 -1.6251 1.7878 H 1 UNL1 0.1356 51 H -1.5445 -2.4980 -1.0562 H 1 UNL1 0.1448 52 H -3.5017 0.6971 1.8843 H 1 UNL1 0.1457 53 H -0.0188 -1.9293 1.5803 H 1 UNL1 0.1322 54 H -5.3215 -0.8898 1.8267 H 1 UNL1 0.1235 55 H -4.2956 -2.9396 1.0938 H 1 UNL1 0.1406 56 H -4.2178 -2.3543 -0.5683 H 1 UNL1 0.1646 57 H -1.1215 0.4884 1.6810 H 1 UNL1 0.1351 58 H -1.1013 1.4677 0.2141 H 1 UNL1 0.1311 59 H 0.0090 -0.3415 -1.0701 H 1 UNL1 0.1499 60 H 0.9487 0.0291 0.3643 H 1 UNL1 0.1324 61 H -4.0215 1.8232 -0.7999 H 1 UNL1 0.1505 62 H 0.9799 -4.1897 1.4837 H 1 UNL1 0.1321 63 H -2.5228 -4.3937 0.2456 H 1 UNL1 0.1374 64 H -1.5204 -4.0025 1.6442 H 1 UNL1 0.1364 65 H -0.4747 -5.8383 0.2961 H 1 UNL1 0.1323 66 H -0.4902 -4.8342 -1.1529 H 1 UNL1 0.1430 67 H -3.6683 -0.4260 -1.6938 H 1 UNL1 0.1602 68 H -1.9544 -0.7926 -1.8873 H 1 UNL1 0.1521 69 H -2.4741 0.8845 -1.7596 H 1 UNL1 0.1388 70 H 2.2266 -1.4172 1.2950 H 1 UNL1 0.1350 71 H 1.9709 -5.2680 -1.2418 H 1 UNL1 0.1655 72 H 2.0452 -6.0640 0.3268 H 1 UNL1 0.1380 73 H 0.1589 -2.9615 -2.0697 H 1 UNL1 0.1460 74 H 1.8963 -3.2721 -2.0787 H 1 UNL1 0.1594 75 H 1.3074 -1.6169 -1.9958 H 1 UNL1 0.1604 76 H 3.0274 -3.5885 2.0455 H 1 UNL1 0.1583 77 H 4.3829 -2.8329 1.2308 H 1 UNL1 0.1737 78 H 4.2094 -5.1918 0.4236 H 1 UNL1 0.1254 79 H -5.1589 2.5350 1.9790 H 1 UNL1 0.1618 80 H -5.3151 3.5207 0.5308 H 1 UNL1 0.1496 81 H -3.7092 3.2278 1.2290 H 1 UNL1 0.1394 82 H -6.6896 0.2262 -2.1186 H 1 UNL1 0.1671 83 H -5.7777 1.7342 -2.2141 H 1 UNL1 0.1478 84 H -8.2415 2.1940 -2.4193 H 1 UNL1 0.1346 85 H -7.5824 2.9568 -0.9620 H 1 UNL1 0.1486 86 H -8.5605 1.1117 1.6466 H 1 UNL1 0.1363 87 H -8.0152 -0.3732 0.7804 H 1 UNL1 0.1293 88 H -9.1372 0.2944 -1.1264 H 1 UNL1 0.1359 89 H 5.0969 -1.4481 -0.4084 H 1 UNL1 0.1259 90 H -9.7258 2.9420 0.3579 H 1 UNL1 0.1490 91 H -10.7485 1.4990 0.3633 H 1 UNL1 0.1425 92 H -10.5138 2.4093 -1.1315 H 1 UNL1 0.1432 93 H 3.2420 0.6878 0.9858 H 1 UNL1 0.1560 94 H 6.3746 0.4703 0.8743 H 1 UNL1 0.1585 95 H 6.2562 0.3412 -1.6778 H 1 UNL1 0.1208 96 H 6.2302 2.6238 -0.5055 H 1 UNL1 0.1445 97 H 4.0593 2.1341 -2.9449 H 1 UNL1 0.1794 98 H 5.0944 0.9913 -3.8014 H 1 UNL1 0.1582 99 H 5.7919 2.4778 -3.1179 H 1 UNL1 0.1513 @BOND 1 98 45 1 2 99 45 1 3 45 97 1 4 45 43 1 5 84 36 1 6 83 35 1 7 82 35 1 8 74 31 1 9 73 31 1 10 75 31 1 11 68 28 1 12 69 28 1 13 67 28 1 14 95 43 1 15 31 18 1 16 43 6 1 17 43 44 1 18 35 36 1 19 35 26 1 20 6 39 1 21 36 85 1 22 36 38 1 23 28 13 1 24 46 5 1 25 71 30 1 26 66 27 1 27 5 33 1 28 92 40 1 29 88 38 1 30 59 22 1 31 51 15 1 32 61 23 1 33 4 39 1 34 4 29 1 35 56 20 1 36 38 40 1 37 38 37 1 38 9 44 1 39 9 1 1 40 96 44 1 41 44 42 1 42 89 39 1 43 10 49 1 44 10 1 1 45 39 41 1 46 12 1 2 47 40 90 1 48 40 91 1 49 26 2 1 50 26 23 1 51 26 3 1 52 30 33 1 53 30 72 1 54 30 24 1 55 2 19 1 56 18 24 1 57 18 17 1 58 18 29 1 59 27 65 1 60 27 24 1 61 27 25 1 62 22 60 1 63 22 17 1 64 22 21 1 65 15 17 1 66 15 25 1 67 15 14 1 68 33 78 1 69 33 32 1 70 23 16 1 71 23 34 1 72 13 21 1 73 13 14 1 74 13 16 1 75 1 11 2 76 58 21 1 77 63 25 1 78 24 62 1 79 17 53 1 80 20 14 1 81 20 19 1 82 20 55 1 83 29 32 1 84 29 70 1 85 80 34 1 86 25 64 1 87 21 57 1 88 14 50 1 89 37 87 1 90 37 3 1 91 37 86 1 92 42 94 1 93 42 41 1 94 42 8 1 95 16 19 1 96 16 52 1 97 19 54 1 98 41 93 1 99 41 7 1 100 34 81 1 101 34 79 1 102 32 77 1 103 32 76 1 104 7 47 1 105 8 48 1