@MOLECULE (17beta)-3-oxoandrost-4-en-17-yl beta-d-glucopyranosiduronic acid 69 73 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0705 -0.6350 -0.5875 O.3 1 UNL11 -0.4653 2 O -4.0138 0.5564 -0.9310 O.3 1 UNL11 -0.3859 3 O 8.5621 -0.3802 -0.6130 O.2 1 UNL11 -0.4643 4 O -5.2456 -1.9856 -1.4830 O.3 1 UNL11 -0.5518 5 O -5.1724 -2.8230 1.1341 O.3 1 UNL11 -0.5477 6 O -6.2914 -0.4208 0.4554 O.3 1 UNL11 -0.5497 7 O -5.2766 2.2598 1.8662 O.3 1 UNL11 -0.5851 8 O -5.4492 2.7421 -0.3084 O.2 1 UNL11 -0.4417 9 C 1.1722 0.9085 -0.8017 C.3 1 UNL11 -0.1562 10 C 0.2601 -0.2626 -0.3413 C.3 1 UNL11 0.0506 11 C 2.4474 0.9654 0.0382 C.3 1 UNL11 -0.1235 12 C 3.2191 -0.3578 -0.2075 C.3 1 UNL11 -0.1289 13 C 4.5686 -0.3940 0.5712 C.3 1 UNL11 0.0378 14 C 0.9977 -1.5717 -0.6246 C.3 1 UNL11 -0.2966 15 C -0.9833 0.0010 -1.2371 C.3 1 UNL11 0.1147 16 C 2.3428 -1.5829 0.1227 C.3 1 UNL11 -0.2827 17 C 0.2274 2.1211 -0.8087 C.3 1 UNL11 -0.2760 18 C 3.3190 2.1541 -0.3858 C.3 1 UNL11 -0.2744 19 C -1.1224 1.5404 -1.2928 C.3 1 UNL11 -0.3198 20 C 5.3522 0.8693 0.2785 C.2 1 UNL11 0.1093 21 C -0.1600 -0.1898 1.1303 C.3 1 UNL11 -0.4388 22 C 4.6159 2.1657 0.4267 C.3 1 UNL11 -0.3024 23 C 5.3482 -1.6474 0.0950 C.3 1 UNL11 -0.2775 24 C 4.3649 -0.4636 2.0932 C.3 1 UNL11 -0.4527 25 C 6.8298 -1.6000 0.4593 C.3 1 UNL11 -0.3818 26 C 6.6532 0.8687 -0.0471 C.2 1 UNL11 -0.3736 27 C 7.4554 -0.3585 -0.1294 C.2 1 UNL11 0.4934 28 C -3.2945 -0.6057 -1.2647 C.3 1 UNL11 0.2634 29 C -4.0342 -1.8767 -0.7844 C.3 1 UNL11 0.0420 30 C -4.3148 -1.7841 0.7260 C.3 1 UNL11 0.0513 31 C -4.2368 0.7298 0.4548 C.3 1 UNL11 0.0068 32 C -5.0137 -0.4486 1.0673 C.3 1 UNL11 0.0686 33 C -5.0564 2.0021 0.5437 C.2 1 UNL11 0.6289 34 H 1.4786 0.7195 -1.8637 H 1 UNL11 0.1412 35 H 2.1929 1.0626 1.1167 H 1 UNL11 0.1425 36 H 3.4676 -0.3983 -1.2986 H 1 UNL11 0.1429 37 H 1.1660 -1.7000 -1.7094 H 1 UNL11 0.1384 38 H 0.3843 -2.4364 -0.3096 H 1 UNL11 0.1481 39 H -0.8735 -0.4461 -2.2445 H 1 UNL11 0.1159 40 H 2.1562 -1.6304 1.2118 H 1 UNL11 0.1431 41 H 2.8840 -2.5133 -0.1320 H 1 UNL11 0.1387 42 H 0.5884 2.9211 -1.4715 H 1 UNL11 0.1383 43 H 0.1364 2.5656 0.1947 H 1 UNL11 0.1407 44 H 2.7685 3.1018 -0.2393 H 1 UNL11 0.1423 45 H 3.5478 2.1004 -1.4675 H 1 UNL11 0.1473 46 H -1.9566 1.8824 -0.6583 H 1 UNL11 0.1629 47 H -1.3627 1.8823 -2.3109 H 1 UNL11 0.1463 48 H -0.7139 0.7309 1.3447 H 1 UNL11 0.1486 49 H -0.8132 -1.0335 1.3881 H 1 UNL11 0.1542 50 H 0.7003 -0.2217 1.8056 H 1 UNL11 0.1395 51 H 4.3930 2.3397 1.5016 H 1 UNL11 0.1578 52 H 5.2436 3.0273 0.1187 H 1 UNL11 0.1554 53 H 5.2485 -1.7501 -1.0046 H 1 UNL11 0.1480 54 H 4.8896 -2.5582 0.5244 H 1 UNL11 0.1453 55 H 3.6744 0.3104 2.4451 H 1 UNL11 0.1479 56 H 3.9565 -1.4318 2.4019 H 1 UNL11 0.1496 57 H 5.3136 -0.3264 2.6263 H 1 UNL11 0.1532 58 H 7.3545 -2.5062 0.0951 H 1 UNL11 0.1712 59 H 6.9747 -1.5959 1.5578 H 1 UNL11 0.1677 60 H 7.2023 1.7835 -0.2672 H 1 UNL11 0.1791 61 H -3.2120 -0.5198 -2.3685 H 1 UNL11 0.1550 62 H -3.4795 -2.8018 -1.0540 H 1 UNL11 0.1653 63 H -3.3902 -1.9277 1.3291 H 1 UNL11 0.1618 64 H -3.2503 0.8602 0.9696 H 1 UNL11 0.1754 65 H -5.1398 -0.3213 2.1667 H 1 UNL11 0.1550 66 H -5.8317 -1.2138 -1.2476 H 1 UNL11 0.3574 67 H -5.7228 -3.1277 0.3722 H 1 UNL11 0.3381 68 H -6.8791 -1.0796 0.8921 H 1 UNL11 0.3343 69 H -5.8431 3.0518 2.0278 H 1 UNL11 0.3608 @BOND 1 1 15 1 2 1 28 1 3 2 28 1 4 2 31 1 5 3 27 2 6 4 29 1 7 4 66 1 8 5 30 1 9 5 67 1 10 6 32 1 11 6 68 1 12 7 33 1 13 7 69 1 14 8 33 2 15 9 10 1 16 9 17 1 17 9 34 1 18 10 14 1 19 10 15 1 20 10 21 1 21 11 9 1 22 11 18 1 23 11 35 1 24 12 11 1 25 12 16 1 26 12 36 1 27 13 12 1 28 13 20 1 29 13 23 1 30 13 24 1 31 14 16 1 32 14 37 1 33 14 38 1 34 15 19 1 35 15 39 1 36 16 40 1 37 16 41 1 38 17 19 1 39 17 42 1 40 17 43 1 41 18 22 1 42 18 44 1 43 18 45 1 44 19 46 1 45 19 47 1 46 20 22 1 47 20 26 2 48 21 48 1 49 21 49 1 50 21 50 1 51 22 51 1 52 22 52 1 53 23 25 1 54 23 53 1 55 23 54 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 27 1 60 25 58 1 61 25 59 1 62 26 27 1 63 26 60 1 64 28 29 1 65 28 61 1 66 29 30 1 67 29 62 1 68 30 32 1 69 30 63 1 70 31 32 1 71 31 33 1 72 31 64 1 73 32 65 1