@MOLECULE (3alpha,5alpha)-17-oxoandrostan-3-yl beta-d-glucopyranosiduronic acid 71 75 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7717 0.2220 0.3909 O.3 1 UNL11 -0.3791 2 O -7.4337 -2.0758 0.2358 O.2 1 UNL11 -0.4563 3 O 3.9334 0.6068 0.0830 O.3 1 UNL11 -0.4351 4 O 2.5142 -2.4258 1.3905 O.3 1 UNL11 -0.5478 5 O 4.3525 -3.3353 -0.7391 O.3 1 UNL11 -0.5598 6 O 6.6997 -1.6883 -0.4903 O.3 1 UNL11 -0.5659 7 O 7.3160 0.9186 -0.7803 O.3 1 UNL11 -0.6187 8 O 5.6325 2.3572 -1.0179 O.2 1 UNL11 -0.4258 9 C -2.7194 0.1447 0.4666 C.3 1 UNL11 -0.1393 10 C -1.5589 1.1290 0.8037 C.3 1 UNL11 0.0655 11 C -3.5587 0.6773 -0.7294 C.3 1 UNL11 -0.1138 12 C -4.6473 -0.3585 -1.0036 C.3 1 UNL11 -0.1375 13 C -0.6962 1.2621 -0.4821 C.3 1 UNL11 -0.1115 14 C -5.6011 -0.4695 0.2164 C.3 1 UNL11 -0.0382 15 C -3.6064 -0.1487 1.6946 C.3 1 UNL11 -0.2783 16 C -2.6760 0.8780 -1.9696 C.3 1 UNL11 -0.2844 17 C -1.5156 1.8256 -1.6515 C.3 1 UNL11 -0.2854 18 C -4.8068 -1.0603 1.3759 C.3 1 UNL11 -0.2718 19 C -0.6642 0.5054 1.9029 C.3 1 UNL11 -0.2851 20 C -5.5954 -0.1600 -2.2010 C.3 1 UNL11 -0.2730 21 C 0.5586 2.1142 -0.2505 C.3 1 UNL11 -0.3140 22 C -2.0972 2.4807 1.2900 C.3 1 UNL11 -0.4593 23 C -6.7200 -1.3276 -0.3699 C.2 1 UNL11 0.4657 24 C 0.6004 1.3303 2.1670 C.3 1 UNL11 -0.3164 25 C 1.4079 1.5224 0.8793 C.3 1 UNL11 0.1243 26 C -6.7965 -1.0708 -1.8668 C.3 1 UNL11 -0.3885 27 C -6.2810 0.8436 0.6244 C.3 1 UNL11 -0.4482 28 C 3.0172 -0.2353 0.8020 C.3 1 UNL11 0.2902 29 C 3.0726 -1.7000 0.3132 C.3 1 UNL11 0.0630 30 C 4.5093 -2.2053 0.0952 C.3 1 UNL11 0.0725 31 C 5.2727 0.1896 0.1137 C.3 1 UNL11 -0.0039 32 C 5.3971 -1.1670 -0.6140 C.3 1 UNL11 0.0641 33 C 6.0084 1.2959 -0.6208 C.2 1 UNL11 0.6143 34 H -2.2544 -0.8215 0.1493 H 1 UNL11 0.1387 35 H -4.0182 1.6537 -0.4568 H 1 UNL11 0.1412 36 H -4.1413 -1.3497 -1.1462 H 1 UNL11 0.1441 37 H -0.3530 0.2313 -0.7621 H 1 UNL11 0.1513 38 H -3.9715 0.8000 2.1290 H 1 UNL11 0.1403 39 H -2.9958 -0.6275 2.4835 H 1 UNL11 0.1377 40 H -3.2804 1.2853 -2.8007 H 1 UNL11 0.1344 41 H -2.2847 -0.0939 -2.3239 H 1 UNL11 0.1402 42 H -0.8721 1.9493 -2.5422 H 1 UNL11 0.1367 43 H -1.8943 2.8346 -1.4099 H 1 UNL11 0.1381 44 H -4.4597 -2.0809 1.1292 H 1 UNL11 0.1437 45 H -5.4483 -1.1753 2.2701 H 1 UNL11 0.1494 46 H -0.3681 -0.5190 1.5978 H 1 UNL11 0.1547 47 H -1.2333 0.3959 2.8431 H 1 UNL11 0.1340 48 H -5.1192 -0.4393 -3.1522 H 1 UNL11 0.1407 49 H -5.9003 0.8934 -2.3032 H 1 UNL11 0.1421 50 H 1.1628 2.1501 -1.1796 H 1 UNL11 0.1566 51 H 0.2929 3.1590 -0.0136 H 1 UNL11 0.1444 52 H -1.2957 3.2209 1.3834 H 1 UNL11 0.1450 53 H -2.8404 2.8946 0.6006 H 1 UNL11 0.1445 54 H -2.5724 2.3905 2.2724 H 1 UNL11 0.1414 55 H 0.3368 2.3160 2.5922 H 1 UNL11 0.1438 56 H 1.2196 0.8221 2.9299 H 1 UNL11 0.1400 57 H 2.3177 2.1363 1.0527 H 1 UNL11 0.1291 58 H -6.7551 -2.0249 -2.4205 H 1 UNL11 0.1691 59 H -7.7613 -0.6103 -2.1344 H 1 UNL11 0.1674 60 H -5.5559 1.5732 1.0033 H 1 UNL11 0.1565 61 H -6.8040 1.3144 -0.2148 H 1 UNL11 0.1466 62 H -7.0142 0.6686 1.4225 H 1 UNL11 0.1553 63 H 3.1979 -0.1143 1.8879 H 1 UNL11 0.1300 64 H 2.4482 -1.8442 -0.6004 H 1 UNL11 0.1695 65 H 4.9744 -2.5417 1.0523 H 1 UNL11 0.1550 66 H 5.6462 0.1225 1.1649 H 1 UNL11 0.1668 67 H 5.1442 -1.0833 -1.6946 H 1 UNL11 0.1559 68 H 2.4098 -3.3690 1.1345 H 1 UNL11 0.3341 69 H 5.2357 -3.6785 -1.0031 H 1 UNL11 0.3386 70 H 7.3654 -0.9960 -0.7082 H 1 UNL11 0.3499 71 H 7.8730 1.5762 -1.2598 H 1 UNL11 0.3704 @BOND 1 1 25 1 2 1 28 1 3 2 23 2 4 3 28 1 5 3 31 1 6 4 29 1 7 4 68 1 8 5 30 1 9 5 69 1 10 6 32 1 11 6 70 1 12 7 33 1 13 7 71 1 14 8 33 2 15 9 10 1 16 9 15 1 17 9 34 1 18 10 13 1 19 10 19 1 20 10 22 1 21 11 9 1 22 11 16 1 23 11 35 1 24 12 11 1 25 12 20 1 26 12 36 1 27 13 17 1 28 13 21 1 29 13 37 1 30 14 12 1 31 14 18 1 32 14 23 1 33 14 27 1 34 15 18 1 35 15 38 1 36 15 39 1 37 16 17 1 38 16 40 1 39 16 41 1 40 17 42 1 41 17 43 1 42 18 44 1 43 18 45 1 44 19 24 1 45 19 46 1 46 19 47 1 47 20 26 1 48 20 48 1 49 20 49 1 50 21 25 1 51 21 50 1 52 21 51 1 53 22 52 1 54 22 53 1 55 22 54 1 56 23 26 1 57 24 25 1 58 24 55 1 59 24 56 1 60 25 57 1 61 26 58 1 62 26 59 1 63 27 60 1 64 27 61 1 65 27 62 1 66 28 29 1 67 28 63 1 68 29 30 1 69 29 64 1 70 30 32 1 71 30 65 1 72 31 32 1 73 31 33 1 74 31 66 1 75 32 67 1