@MOLECULE (8xi,9xi,11beta,14xi)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl lysinate 77 80 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2509 -2.7992 -1.4888 O.3 1 UNL1111111111 -0.5754 2 O -0.9464 1.4133 0.5394 O.3 1 UNL1111111111 -0.5820 3 O 3.1219 -2.2452 1.3236 O.2 1 UNL1111111111 -0.4045 4 O 4.4943 -0.8126 -0.4129 O.3 1 UNL1111111111 -0.3899 5 O -7.4300 1.3333 -1.7567 O.2 1 UNL1111111111 -0.4690 6 O 4.5755 0.3597 -2.3378 O.2 1 UNL1111111111 -0.5039 7 N 7.0758 1.2785 -1.2115 N.3 1 UNL1111111111 -0.6407 8 N 0.7588 3.9053 1.8470 N.3 1 UNL1111111111 -0.6518 9 C 0.2270 -1.3795 0.2226 C.3 1 UNL1111111111 0.0481 10 C -1.0967 -2.1918 0.2643 C.3 1 UNL1111111111 -0.1425 11 C -2.2591 -1.3118 0.7261 C.3 1 UNL1111111111 -0.1144 12 C -2.4523 -0.2157 -0.3494 C.3 1 UNL1111111111 -0.1648 13 C 1.2397 -2.5249 -0.1056 C.3 1 UNL1111111111 0.1681 14 C 0.0892 -0.2987 -0.8466 C.3 1 UNL1111111111 -0.3626 15 C -3.6754 0.7017 -0.0510 C.3 1 UNL1111111111 0.0549 16 C -1.1492 0.5860 -0.5904 C.3 1 UNL1111111111 0.1631 17 C -0.7342 -3.4369 1.0892 C.3 1 UNL1111111111 -0.2793 18 C 0.7281 -3.7451 0.6916 C.3 1 UNL1111111111 -0.3249 19 C -3.5364 -2.1505 0.8540 C.3 1 UNL1111111111 -0.2792 20 C 0.6110 -0.7748 1.5747 C.3 1 UNL1111111111 -0.4758 21 C -4.8923 -0.1509 0.2504 C.2 1 UNL1111111111 0.1096 22 C -4.7097 -1.2527 1.2479 C.3 1 UNL1111111111 -0.3012 23 C -3.9205 1.5658 -1.3160 C.3 1 UNL1111111111 -0.2778 24 C -3.4689 1.6103 1.1701 C.3 1 UNL1111111111 -0.4414 25 C 2.6893 -2.1556 0.2061 C.2 1 UNL1111111111 0.4209 26 C -5.2865 2.2470 -1.3061 C.3 1 UNL1111111111 -0.3797 27 C -6.1042 0.0877 -0.2718 C.2 1 UNL1111111111 -0.3775 28 C -6.3785 1.2136 -1.1735 C.2 1 UNL1111111111 0.4936 29 C 3.5147 -1.6850 -0.9697 C.3 1 UNL1111111111 -0.1219 30 C 4.9359 0.1955 -1.2032 C.2 1 UNL1111111111 0.5896 31 C 5.8744 1.0804 -0.3902 C.3 1 UNL1111111111 -0.0082 32 C 5.0947 2.3720 -0.0578 C.3 1 UNL1111111111 -0.3266 33 C 4.0112 2.1057 0.9934 C.3 1 UNL1111111111 -0.2739 34 C 2.9191 3.1763 0.9281 C.3 1 UNL1111111111 -0.2832 35 C 1.8394 2.9055 1.9904 C.3 1 UNL1111111111 -0.1039 36 H -1.3359 -2.5379 -0.7751 H 1 UNL1111111111 0.1309 37 H -2.0278 -0.8352 1.7063 H 1 UNL1111111111 0.1566 38 H -2.6778 -0.7414 -1.3159 H 1 UNL1111111111 0.1436 39 H 0.0188 -0.7556 -1.8543 H 1 UNL1111111111 0.1678 40 H 0.9978 0.3311 -0.8870 H 1 UNL1111111111 0.1531 41 H -1.2871 1.2865 -1.4518 H 1 UNL1111111111 0.1188 42 H -1.4032 -4.2832 0.8766 H 1 UNL1111111111 0.1381 43 H -0.8202 -3.2394 2.1707 H 1 UNL1111111111 0.1482 44 H 0.8023 -4.6641 0.0884 H 1 UNL1111111111 0.1535 45 H 1.3519 -3.9203 1.5875 H 1 UNL1111111111 0.1706 46 H -3.7587 -2.6701 -0.0974 H 1 UNL1111111111 0.1445 47 H -3.3960 -2.9466 1.6092 H 1 UNL1111111111 0.1420 48 H -0.2014 -0.1625 1.9916 H 1 UNL1111111111 0.1694 49 H 1.5049 -0.1461 1.4996 H 1 UNL1111111111 0.1474 50 H 0.8334 -1.5491 2.3219 H 1 UNL1111111111 0.1667 51 H -5.6308 -1.8610 1.3572 H 1 UNL1111111111 0.1546 52 H -4.5319 -0.8078 2.2519 H 1 UNL1111111111 0.1617 53 H -3.1255 2.3323 -1.3998 H 1 UNL1111111111 0.1496 54 H -3.8365 0.9357 -2.2228 H 1 UNL1111111111 0.1421 55 H -4.4188 2.0022 1.5493 H 1 UNL1111111111 0.1442 56 H -2.8329 2.4716 0.9255 H 1 UNL1111111111 0.1652 57 H -2.9676 1.0781 1.9863 H 1 UNL1111111111 0.1527 58 H 0.4105 -3.2085 -1.7762 H 1 UNL1111111111 0.3340 59 H -5.3669 2.9672 -0.4656 H 1 UNL1111111111 0.1714 60 H -5.4338 2.8472 -2.2261 H 1 UNL1111111111 0.1704 61 H -0.0056 1.6532 0.6423 H 1 UNL1111111111 0.3152 62 H -6.9702 -0.5339 -0.0484 H 1 UNL1111111111 0.1779 63 H 2.9103 -1.1734 -1.7473 H 1 UNL1111111111 0.1830 64 H 4.0460 -2.5333 -1.4459 H 1 UNL1111111111 0.1725 65 H 6.1867 0.5576 0.5565 H 1 UNL1111111111 0.1822 66 H 5.7929 3.1472 0.3086 H 1 UNL1111111111 0.1497 67 H 4.6483 2.7909 -0.9821 H 1 UNL1111111111 0.1587 68 H 7.7583 1.8613 -0.7561 H 1 UNL1111111111 0.2612 69 H 6.8648 1.6494 -2.1267 H 1 UNL1111111111 0.2672 70 H 4.4626 2.0793 2.0043 H 1 UNL1111111111 0.1464 71 H 3.5651 1.1011 0.8480 H 1 UNL1111111111 0.1498 72 H 2.4681 3.2111 -0.0809 H 1 UNL1111111111 0.1390 73 H 3.3474 4.1853 1.0928 H 1 UNL1111111111 0.1590 74 H 2.2755 3.0195 3.0089 H 1 UNL1111111111 0.1456 75 H 1.4762 1.8568 1.9184 H 1 UNL1111111111 0.1033 76 H 0.3142 3.8623 0.9444 H 1 UNL1111111111 0.2481 77 H 0.0541 3.8020 2.5585 H 1 UNL1111111111 0.2522 @BOND 1 1 13 1 2 1 58 1 3 2 16 1 4 2 61 1 5 3 25 2 6 4 29 1 7 4 30 1 8 5 28 2 9 6 30 2 10 7 31 1 11 7 68 1 12 7 69 1 13 8 35 1 14 8 76 1 15 8 77 1 16 9 10 1 17 9 13 1 18 9 14 1 19 9 20 1 20 10 11 1 21 10 17 1 22 10 36 1 23 11 12 1 24 11 19 1 25 11 37 1 26 12 15 1 27 12 16 1 28 12 38 1 29 13 18 1 30 13 25 1 31 14 16 1 32 14 39 1 33 14 40 1 34 15 21 1 35 15 23 1 36 15 24 1 37 16 41 1 38 17 18 1 39 17 42 1 40 17 43 1 41 18 44 1 42 18 45 1 43 19 22 1 44 19 46 1 45 19 47 1 46 20 48 1 47 20 49 1 48 20 50 1 49 21 22 1 50 21 27 2 51 22 51 1 52 22 52 1 53 23 26 1 54 23 53 1 55 23 54 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 29 1 60 26 28 1 61 26 59 1 62 26 60 1 63 27 28 1 64 27 62 1 65 29 63 1 66 29 64 1 67 30 31 1 68 31 32 1 69 31 65 1 70 32 33 1 71 32 66 1 72 32 67 1 73 33 34 1 74 33 70 1 75 33 71 1 76 34 35 1 77 34 72 1 78 34 73 1 79 35 74 1 80 35 75 1