@MOLECULE (20z)-17,20,21-trihydroxypregna-1,4,20-triene-3,11-dione 52 55 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2452 1.6341 0.0054 C.2 1 UNL1111111111 -0.0879 2 C 4.4542 1.6575 0.5721 C.2 1 UNL1111111111 -0.3026 3 C 5.2678 0.4354 0.7113 C.2 1 UNL1111111111 0.4772 4 C 4.6334 -0.8211 0.2810 C.2 1 UNL1111111111 -0.3503 5 C 3.4194 -0.8548 -0.2846 C.2 1 UNL1111111111 0.0876 6 C 2.7993 -2.1575 -0.6840 C.3 1 UNL1111111111 -0.2994 7 C 1.4364 -2.3107 -0.0008 C.3 1 UNL1111111111 -0.2732 8 C 0.5386 -1.1195 -0.3566 C.3 1 UNL1111111111 -0.1091 9 C 1.2070 0.2017 0.1100 C.3 1 UNL1111111111 -0.2429 10 C 2.5989 0.3912 -0.5551 C.3 1 UNL1111111111 0.0417 11 C 0.2535 1.3700 -0.1051 C.2 1 UNL1111111111 0.4893 12 C -1.1427 1.2330 0.4614 C.3 1 UNL1111111111 -0.4022 13 C -1.7482 -0.0608 -0.0759 C.3 1 UNL1111111111 0.0698 14 C -0.8170 -1.2343 0.3371 C.3 1 UNL1111111111 -0.1515 15 C -1.6661 -2.4858 0.0676 C.3 1 UNL1111111111 -0.2660 16 C -3.1081 -2.0541 0.4245 C.3 1 UNL1111111111 -0.3166 17 C -3.0816 -0.5145 0.5962 C.3 1 UNL1111111111 0.2791 18 C -1.9703 0.0609 -1.5852 C.3 1 UNL1111111111 -0.4662 19 C 2.5068 0.5910 -2.0782 C.3 1 UNL1111111111 -0.4505 20 C -4.3053 0.1953 0.0946 C.2 1 UNL1111111111 0.0912 21 C -4.7301 1.3850 0.5564 C.2 1 UNL1111111111 -0.0545 22 O 6.3926 0.4627 1.1588 O.2 1 UNL1111111111 -0.4527 23 O 0.5769 2.3802 -0.6771 O.2 1 UNL1111111111 -0.4750 24 O -2.9269 -0.1748 1.9637 O.3 1 UNL1111111111 -0.5751 25 O -4.9427 -0.5043 -0.8835 O.2 1 UNL1111111111 -0.4632 26 O -5.8963 1.8653 0.0111 O.2 1 UNL1111111111 -0.4951 27 H 2.6594 2.5514 -0.1157 H 1 UNL1111111111 0.1795 28 H 4.9118 2.5696 0.9531 H 1 UNL1111111111 0.1788 29 H 5.2253 -1.7169 0.4615 H 1 UNL1111111111 0.1773 30 H 3.4510 -3.0161 -0.4229 H 1 UNL1111111111 0.1541 31 H 2.6890 -2.2056 -1.7877 H 1 UNL1111111111 0.1577 32 H 1.5662 -2.3867 1.0959 H 1 UNL1111111111 0.1485 33 H 0.9582 -3.2575 -0.3138 H 1 UNL1111111111 0.1430 34 H 0.3982 -1.0937 -1.4631 H 1 UNL1111111111 0.1502 35 H 1.3817 0.1323 1.2178 H 1 UNL1111111111 0.1735 36 H -1.7614 2.1108 0.1873 H 1 UNL1111111111 0.1780 37 H -1.1135 1.2327 1.5714 H 1 UNL1111111111 0.1897 38 H -0.6536 -1.1726 1.4459 H 1 UNL1111111111 0.1594 39 H -1.5955 -2.8031 -0.9854 H 1 UNL1111111111 0.1412 40 H -1.3372 -3.3424 0.6742 H 1 UNL1111111111 0.1368 41 H -3.8174 -2.3588 -0.3655 H 1 UNL1111111111 0.1697 42 H -3.4543 -2.5401 1.3494 H 1 UNL1111111111 0.1447 43 H -1.0446 0.2935 -2.1224 H 1 UNL1111111111 0.1522 44 H -2.3855 -0.8604 -2.0118 H 1 UNL1111111111 0.1606 45 H -2.6831 0.8642 -1.8168 H 1 UNL1111111111 0.1612 46 H 3.5057 0.6769 -2.5239 H 1 UNL1111111111 0.1582 47 H 1.9903 -0.2360 -2.5734 H 1 UNL1111111111 0.1466 48 H 1.9602 1.5135 -2.3248 H 1 UNL1111111111 0.1763 49 H -4.2592 1.9760 1.3243 H 1 UNL1111111111 0.1630 50 H -3.6296 -0.5765 2.5102 H 1 UNL1111111111 0.3249 51 H -5.7345 0.0009 -1.2115 H 1 UNL1111111111 0.3414 52 H -6.0264 2.8113 0.2462 H 1 UNL1111111111 0.3313 @BOND 1 1 2 2 2 1 10 1 3 1 27 1 4 2 3 1 5 2 28 1 6 3 4 1 7 3 22 2 8 4 5 2 9 4 29 1 10 5 6 1 11 5 10 1 12 6 7 1 13 6 30 1 14 6 31 1 15 7 8 1 16 7 32 1 17 7 33 1 18 8 9 1 19 8 14 1 20 8 34 1 21 9 10 1 22 9 11 1 23 9 35 1 24 10 19 1 25 11 12 1 26 11 23 2 27 12 13 1 28 12 36 1 29 12 37 1 30 13 14 1 31 13 17 1 32 13 18 1 33 14 15 1 34 14 38 1 35 15 16 1 36 15 39 1 37 15 40 1 38 16 17 1 39 16 41 1 40 16 42 1 41 17 20 1 42 17 24 1 43 18 43 1 44 18 44 1 45 18 45 1 46 19 46 1 47 19 47 1 48 19 48 1 49 20 21 2 50 20 25 1 51 21 26 1 52 21 49 1 53 24 50 1 54 25 51 1 55 26 52 1