@MOLECULE (17beta)-17-hydroxyestra-1,3,5(10)-trien-3-yl beta-d-glucopyranosiduronic acid 64 68 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.4914 -1.4773 1.3665 O.3 1 UNL1111111111 -0.5584 2 O -2.6215 1.7824 -0.2981 O.3 1 UNL1111111111 -0.3496 3 O -3.2099 -0.3428 0.0037 O.3 1 UNL1111111111 -0.4092 4 O -5.1559 2.5031 0.9959 O.3 1 UNL1111111111 -0.5464 5 O -7.0324 0.8269 -0.5953 O.3 1 UNL1111111111 -0.5595 6 O -6.5044 -1.8736 0.2671 O.3 1 UNL1111111111 -0.5671 7 O -4.4445 -3.6183 0.2754 O.3 1 UNL1111111111 -0.6194 8 O -2.5791 -2.8670 -0.6880 O.2 1 UNL1111111111 -0.4145 9 C 5.4559 -0.4127 0.6837 C.3 1 UNL1111111111 0.0547 10 C 5.0702 0.2659 -0.6631 C.3 1 UNL1111111111 -0.1510 11 C 3.5548 0.2728 -0.8289 C.3 1 UNL1111111111 -0.1125 12 C 2.9683 1.1640 0.2996 C.3 1 UNL1111111111 -0.1146 13 C 7.0020 -0.4456 0.5369 C.3 1 UNL1111111111 0.1285 14 C 4.9214 0.4659 1.8174 C.3 1 UNL1111111111 -0.2934 15 C 5.9295 -0.4697 -1.7032 C.3 1 UNL1111111111 -0.2708 16 C 3.3961 0.6340 1.6855 C.3 1 UNL1111111111 -0.2714 17 C 7.2591 -0.7488 -0.9634 C.3 1 UNL1111111111 -0.3361 18 C 3.1213 0.8487 -2.1801 C.3 1 UNL1111111111 -0.2789 19 C 4.9453 -1.8478 0.8369 C.3 1 UNL1111111111 -0.4413 20 C 1.4723 1.2720 0.1567 C.ar 1 UNL1111111111 -0.0543 21 C 1.6060 0.6808 -2.3219 C.3 1 UNL1111111111 -0.2796 22 C 0.8518 1.0681 -1.0853 C.ar 1 UNL1111111111 0.0388 23 C 0.6924 1.6363 1.2589 C.ar 1 UNL1111111111 -0.1328 24 C -0.5337 1.1994 -1.2046 C.ar 1 UNL1111111111 -0.2342 25 C -0.6881 1.7762 1.1580 C.ar 1 UNL1111111111 -0.2479 26 C -1.2772 1.5500 -0.0827 C.ar 1 UNL1111111111 0.2263 27 C -3.4860 0.9815 0.4683 C.3 1 UNL1111111111 0.2905 28 C -4.8952 1.4703 0.0673 C.3 1 UNL1111111111 0.0610 29 C -5.9809 0.3940 0.2434 C.3 1 UNL1111111111 0.0757 30 C -5.5102 -0.9993 -0.2114 C.3 1 UNL1111111111 0.0630 31 C -4.1400 -1.3072 0.4303 C.3 1 UNL1111111111 -0.0111 32 C -3.5759 -2.6183 -0.0821 C.2 1 UNL1111111111 0.6120 33 H 5.4172 1.3304 -0.6366 H 1 UNL1111111111 0.1366 34 H 3.1532 -0.7631 -0.7306 H 1 UNL1111111111 0.1531 35 H 3.3874 2.1982 0.1812 H 1 UNL1111111111 0.1465 36 H 7.4753 0.5011 0.8618 H 1 UNL1111111111 0.1089 37 H 5.4137 1.4545 1.8085 H 1 UNL1111111111 0.1340 38 H 5.1682 0.0136 2.7967 H 1 UNL1111111111 0.1484 39 H 6.0848 0.1322 -2.6096 H 1 UNL1111111111 0.1330 40 H 5.4488 -1.4065 -2.0281 H 1 UNL1111111111 0.1430 41 H 2.8930 -0.3323 1.8802 H 1 UNL1111111111 0.1483 42 H 3.0493 1.3249 2.4767 H 1 UNL1111111111 0.1337 43 H 7.5639 -1.8006 -1.0900 H 1 UNL1111111111 0.1514 44 H 8.0748 -0.1306 -1.3616 H 1 UNL1111111111 0.1347 45 H 3.6428 0.3361 -3.0082 H 1 UNL1111111111 0.1385 46 H 3.4030 1.9147 -2.2576 H 1 UNL1111111111 0.1404 47 H 5.3149 -2.2858 1.7750 H 1 UNL1111111111 0.1606 48 H 3.8529 -1.9028 0.8506 H 1 UNL1111111111 0.1437 49 H 5.3055 -2.4921 0.0278 H 1 UNL1111111111 0.1475 50 H 1.3692 -0.3801 -2.5637 H 1 UNL1111111111 0.1594 51 H 1.2451 1.2702 -3.1902 H 1 UNL1111111111 0.1511 52 H 8.4494 -1.5990 1.2358 H 1 UNL1111111111 0.3093 53 H 1.1653 1.8236 2.2230 H 1 UNL1111111111 0.1535 54 H -1.0391 1.0260 -2.1521 H 1 UNL1111111111 0.1746 55 H -1.2835 2.0705 2.0158 H 1 UNL1111111111 0.1633 56 H -3.2731 1.0421 1.5540 H 1 UNL1111111111 0.1403 57 H -4.8997 1.8816 -0.9704 H 1 UNL1111111111 0.1709 58 H -6.3604 0.3655 1.2925 H 1 UNL1111111111 0.1564 59 H -5.4748 -1.0754 -1.3217 H 1 UNL1111111111 0.1571 60 H -4.2061 -1.3312 1.5460 H 1 UNL1111111111 0.1703 61 H -5.9552 3.0043 0.7216 H 1 UNL1111111111 0.3352 62 H -7.7484 0.1522 -0.6057 H 1 UNL1111111111 0.3389 63 H -6.1653 -2.7977 0.2948 H 1 UNL1111111111 0.3509 64 H -4.1689 -4.5189 -0.0173 H 1 UNL1111111111 0.3701 @BOND 1 1 13 1 2 1 52 1 3 2 26 1 4 2 27 1 5 3 27 1 6 3 31 1 7 4 28 1 8 4 61 1 9 5 29 1 10 5 62 1 11 6 30 1 12 6 63 1 13 7 32 1 14 7 64 1 15 8 32 2 16 9 10 1 17 9 13 1 18 9 14 1 19 9 19 1 20 10 11 1 21 10 15 1 22 10 33 1 23 11 12 1 24 11 18 1 25 11 34 1 26 12 16 1 27 12 20 1 28 12 35 1 29 13 17 1 30 13 36 1 31 14 16 1 32 14 37 1 33 14 38 1 34 15 17 1 35 15 39 1 36 15 40 1 37 16 41 1 38 16 42 1 39 17 43 1 40 17 44 1 41 18 21 1 42 18 45 1 43 18 46 1 44 19 47 1 45 19 48 1 46 19 49 1 47 20 22 ar 48 20 23 ar 49 21 22 1 50 21 50 1 51 21 51 1 52 22 24 ar 53 23 25 ar 54 23 53 1 55 24 26 ar 56 24 54 1 57 25 26 ar 58 25 55 1 59 27 28 1 60 27 56 1 61 28 29 1 62 28 57 1 63 29 30 1 64 29 58 1 65 30 31 1 66 30 59 1 67 31 32 1 68 31 60 1