@MOLECULE pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-6alpha-methyl- 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0736 -0.2216 1.9390 O.3 1 UNL1111111111 -0.5453 2 O 0.4742 2.5534 -0.8251 O.2 1 UNL1111111111 -0.4534 3 O -4.3925 1.4809 -0.3685 O.2 1 UNL1111111111 -0.4336 4 O -6.8408 0.4602 0.0302 O.3 1 UNL1111111111 -0.5205 5 O 6.0649 0.7025 1.6302 O.2 1 UNL1111111111 -0.4506 6 C -0.8870 -1.0505 0.2233 C.3 1 UNL1111111111 -0.1498 7 C -1.8316 0.1277 -0.1562 C.3 1 UNL1111111111 0.0491 8 C 0.4747 -0.9163 -0.4559 C.3 1 UNL1111111111 -0.1153 9 C 1.1231 0.4046 0.0335 C.3 1 UNL1111111111 -0.2438 10 C -3.1405 -0.3532 0.5322 C.3 1 UNL1111111111 0.1727 11 C -1.7296 -2.2974 -0.0882 C.3 1 UNL1111111111 -0.2645 12 C -1.2237 1.4244 0.3733 C.3 1 UNL1111111111 -0.4136 13 C 2.5384 0.6034 -0.5778 C.3 1 UNL1111111111 0.0399 14 C -3.1718 -1.8807 0.2865 C.3 1 UNL1111111111 -0.2931 15 C 1.3763 -2.1011 -0.0922 C.3 1 UNL1111111111 -0.2916 16 C 0.1681 1.5619 -0.2168 C.2 1 UNL1111111111 0.4873 17 C 2.7619 -1.9307 -0.7431 C.3 1 UNL1111111111 -0.1075 18 C -2.0622 0.2603 -1.6645 C.3 1 UNL1111111111 -0.4700 19 C 3.3512 -0.6382 -0.2441 C.2 1 UNL1111111111 0.0665 20 C -4.4192 0.3894 0.1423 C.2 1 UNL1111111111 0.3711 21 C 2.5116 0.7943 -2.1031 C.3 1 UNL1111111111 -0.4521 22 C 3.1331 1.8633 0.0017 C.2 1 UNL1111111111 -0.0894 23 C 3.6202 -3.1639 -0.4541 C.3 1 UNL1111111111 -0.4497 24 C 4.4877 -0.5820 0.4610 C.2 1 UNL1111111111 -0.3409 25 C -5.7318 -0.2460 0.5325 C.3 1 UNL1111111111 -0.1056 26 C 4.2648 1.9004 0.7087 C.2 1 UNL1111111111 -0.2989 27 C 5.0366 0.6770 0.9908 C.2 1 UNL1111111111 0.4735 28 H -0.7267 -1.0253 1.3346 H 1 UNL1111111111 0.1578 29 H 0.3495 -0.8841 -1.5642 H 1 UNL1111111111 0.1505 30 H 1.2619 0.3331 1.1468 H 1 UNL1111111111 0.1742 31 H -1.3966 -3.1696 0.4949 H 1 UNL1111111111 0.1413 32 H -1.6559 -2.5861 -1.1491 H 1 UNL1111111111 0.1415 33 H -1.1598 1.4417 1.4770 H 1 UNL1111111111 0.1624 34 H -1.8497 2.2988 0.0863 H 1 UNL1111111111 0.1950 35 H -3.8813 -2.1529 -0.5087 H 1 UNL1111111111 0.1453 36 H -3.5034 -2.3972 1.2076 H 1 UNL1111111111 0.1672 37 H 0.9160 -3.0485 -0.4269 H 1 UNL1111111111 0.1451 38 H 1.4821 -2.1917 1.0051 H 1 UNL1111111111 0.1520 39 H 2.6366 -1.8567 -1.8557 H 1 UNL1111111111 0.1518 40 H -1.1264 0.4440 -2.2067 H 1 UNL1111111111 0.1571 41 H -2.5195 -0.6341 -2.0977 H 1 UNL1111111111 0.1504 42 H -2.7189 1.1130 -1.8962 H 1 UNL1111111111 0.1766 43 H 3.5298 0.8604 -2.5072 H 1 UNL1111111111 0.1593 44 H 2.0005 -0.0235 -2.6186 H 1 UNL1111111111 0.1454 45 H 1.9906 1.7241 -2.3783 H 1 UNL1111111111 0.1780 46 H 2.5748 2.7784 -0.2240 H 1 UNL1111111111 0.1789 47 H -2.8517 0.6973 2.2041 H 1 UNL1111111111 0.3230 48 H 4.6172 -3.0724 -0.9032 H 1 UNL1111111111 0.1543 49 H 3.7532 -3.3282 0.6221 H 1 UNL1111111111 0.1537 50 H 3.1618 -4.0693 -0.8677 H 1 UNL1111111111 0.1454 51 H 5.0829 -1.4625 0.7020 H 1 UNL1111111111 0.1811 52 H -5.8313 -0.2819 1.6396 H 1 UNL1111111111 0.1662 53 H -5.8530 -1.2708 0.1305 H 1 UNL1111111111 0.1618 54 H 4.6854 2.8225 1.1080 H 1 UNL1111111111 0.1798 55 H -6.5787 1.3759 -0.2305 H 1 UNL1111111111 0.3342 @BOND 1 1 10 1 2 1 47 1 3 2 16 2 4 3 20 2 5 4 25 1 6 4 55 1 7 5 27 2 8 6 7 1 9 6 8 1 10 6 11 1 11 6 28 1 12 7 10 1 13 7 12 1 14 7 18 1 15 8 9 1 16 8 15 1 17 8 29 1 18 9 13 1 19 9 16 1 20 9 30 1 21 10 14 1 22 10 20 1 23 11 14 1 24 11 31 1 25 11 32 1 26 12 16 1 27 12 33 1 28 12 34 1 29 13 19 1 30 13 21 1 31 13 22 1 32 14 35 1 33 14 36 1 34 15 17 1 35 15 37 1 36 15 38 1 37 17 19 1 38 17 23 1 39 17 39 1 40 18 40 1 41 18 41 1 42 18 42 1 43 19 24 2 44 20 25 1 45 21 43 1 46 21 44 1 47 21 45 1 48 22 26 2 49 22 46 1 50 23 48 1 51 23 49 1 52 23 50 1 53 24 27 1 54 24 51 1 55 25 52 1 56 25 53 1 57 26 27 1 58 26 54 1