@MOLECULE 12-beta-hydroxypregna-4,6,16-triene-3,20-dione 50 53 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1218 2.4797 0.0456 O.3 1 UNL1111111111 -0.5860 2 O 4.6523 1.6114 -0.1641 O.2 1 UNL1111111111 -0.4777 3 O -6.2666 0.2810 -0.8058 O.2 1 UNL1111111111 -0.4663 4 C -0.7940 0.1726 -0.2043 C.3 1 UNL1111111111 -0.1250 5 C 1.2641 -1.1723 -0.2012 C.3 1 UNL1111111111 -0.1327 6 C 2.1513 0.0408 0.2547 C.3 1 UNL1111111111 0.0180 7 C -0.1209 -1.0809 0.4254 C.3 1 UNL1111111111 -0.1486 8 C -2.2547 0.3085 0.3121 C.3 1 UNL1111111111 0.0483 9 C 1.5224 1.2862 -0.4008 C.3 1 UNL1111111111 0.1532 10 C 0.0433 1.4346 0.0310 C.3 1 UNL1111111111 -0.3188 11 C 2.1772 -2.3908 0.0579 C.3 1 UNL1111111111 -0.3018 12 C 3.5219 -0.4538 -0.1878 C.2 1 UNL1111111111 -0.2068 13 C -0.9547 -2.2937 0.1790 C.2 1 UNL1111111111 -0.1132 14 C -3.0069 -0.9540 -0.0685 C.2 1 UNL1111111111 0.0881 15 C -2.9122 1.5324 -0.3667 C.3 1 UNL1111111111 -0.2754 16 C 2.2432 0.2380 1.7727 C.3 1 UNL1111111111 -0.4465 17 C 3.5363 -1.8016 -0.2268 C.2 1 UNL1111111111 -0.0661 18 C -2.3183 0.4535 1.8389 C.3 1 UNL1111111111 -0.4528 19 C -2.2764 -2.2185 -0.0267 C.2 1 UNL1111111111 -0.2158 20 C -4.4194 1.5960 -0.1302 C.3 1 UNL1111111111 -0.3801 21 C -4.3027 -0.9347 -0.4240 C.2 1 UNL1111111111 -0.3452 22 C 4.6720 0.4258 -0.4200 C.2 1 UNL1111111111 0.5115 23 C -5.0992 0.2986 -0.4916 C.2 1 UNL1111111111 0.4868 24 C 5.9165 -0.1886 -0.9928 C.3 1 UNL1111111111 -0.5444 25 H -0.8544 0.0003 -1.3105 H 1 UNL1111111111 0.1449 26 H 1.1367 -1.1086 -1.3151 H 1 UNL1111111111 0.1475 27 H -0.0307 -0.9444 1.5345 H 1 UNL1111111111 0.1673 28 H 1.6250 1.2518 -1.5071 H 1 UNL1111111111 0.1155 29 H -0.3828 2.2954 -0.5217 H 1 UNL1111111111 0.1591 30 H 0.0167 1.7385 1.0965 H 1 UNL1111111111 0.1635 31 H 1.9346 -3.2468 -0.5903 H 1 UNL1111111111 0.1517 32 H 2.1044 -2.7525 1.0992 H 1 UNL1111111111 0.1620 33 H -0.4279 -3.2453 0.1991 H 1 UNL1111111111 0.1452 34 H -2.7105 1.5020 -1.4563 H 1 UNL1111111111 0.1479 35 H -2.4422 2.4643 0.0048 H 1 UNL1111111111 0.1521 36 H 2.5756 -0.6681 2.2865 H 1 UNL1111111111 0.1407 37 H 2.9576 1.0426 2.0055 H 1 UNL1111111111 0.1682 38 H 1.2862 0.5430 2.2104 H 1 UNL1111111111 0.1548 39 H 4.3718 -2.4464 -0.4358 H 1 UNL1111111111 0.1483 40 H -1.9139 -0.4282 2.3485 H 1 UNL1111111111 0.1492 41 H -1.7539 1.3273 2.1829 H 1 UNL1111111111 0.1538 42 H -3.3523 0.5715 2.1844 H 1 UNL1111111111 0.1539 43 H -2.8729 -3.1188 -0.1851 H 1 UNL1111111111 0.1596 44 H -4.8689 2.4291 -0.7102 H 1 UNL1111111111 0.1731 45 H -4.6481 1.8319 0.9302 H 1 UNL1111111111 0.1707 46 H 3.1030 2.3809 0.0410 H 1 UNL1111111111 0.3534 47 H -4.8488 -1.8402 -0.6881 H 1 UNL1111111111 0.1780 48 H 5.7157 -0.7074 -1.9390 H 1 UNL1111111111 0.1748 49 H 6.3646 -0.9111 -0.2980 H 1 UNL1111111111 0.1750 50 H 6.6800 0.5807 -1.1953 H 1 UNL1111111111 0.1871 @BOND 1 1 9 1 2 1 46 1 3 2 22 2 4 3 23 2 5 4 7 1 6 4 8 1 7 4 10 1 8 4 25 1 9 5 6 1 10 5 7 1 11 5 11 1 12 5 26 1 13 6 9 1 14 6 12 1 15 6 16 1 16 7 13 1 17 7 27 1 18 8 14 1 19 8 15 1 20 8 18 1 21 9 10 1 22 9 28 1 23 10 29 1 24 10 30 1 25 11 17 1 26 11 31 1 27 11 32 1 28 12 17 2 29 12 22 1 30 13 19 2 31 13 33 1 32 14 19 1 33 14 21 2 34 15 20 1 35 15 34 1 36 15 35 1 37 16 36 1 38 16 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 20 23 1 46 20 44 1 47 20 45 1 48 21 23 1 49 21 47 1 50 22 24 1 51 24 48 1 52 24 49 1 53 24 50 1