@MOLECULE (11beta)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-al 54 57 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2552 -0.2328 1.9554 O.3 1 UNL1111111111 -0.5805 2 O 0.1523 1.7659 -1.3727 O.3 1 UNL1111111111 -0.5683 3 O -5.1487 -0.3152 -0.8248 O.2 1 UNL1111111111 -0.3844 4 O 6.2562 0.2778 1.3707 O.2 1 UNL1111111111 -0.4693 5 O -4.2720 2.4950 0.2501 O.2 1 UNL1111111111 -0.3955 6 C -1.8940 -0.0802 -0.0846 C.3 1 UNL1111111111 0.0465 7 C -0.9556 -1.2653 0.2701 C.3 1 UNL1111111111 -0.1464 8 C 0.4001 -1.1076 -0.4196 C.3 1 UNL1111111111 -0.1132 9 C 1.0608 0.1676 0.1587 C.3 1 UNL1111111111 -0.1651 10 C -3.2211 -0.5653 0.5832 C.3 1 UNL1111111111 0.1773 11 C 2.4943 0.3970 -0.4065 C.3 1 UNL1111111111 0.0562 12 C -1.2896 1.1912 0.5043 C.3 1 UNL1111111111 -0.3699 13 C 0.1509 1.4098 -0.0033 C.3 1 UNL1111111111 0.1594 14 C -1.8069 -2.5076 -0.0350 C.3 1 UNL1111111111 -0.2778 15 C -3.2367 -2.0969 0.3861 C.3 1 UNL1111111111 -0.3239 16 C 1.2799 -2.3305 -0.1334 C.3 1 UNL1111111111 -0.2778 17 C -2.1561 0.0723 -1.5847 C.3 1 UNL1111111111 -0.4778 18 C 3.3001 -0.8757 -0.2322 C.2 1 UNL1111111111 0.1080 19 C 2.6696 -2.1348 -0.7418 C.3 1 UNL1111111111 -0.3015 20 C 3.1295 1.5644 0.3941 C.3 1 UNL1111111111 -0.2797 21 C 2.5105 0.7320 -1.9049 C.3 1 UNL1111111111 -0.4434 22 C -4.4528 0.1438 0.0387 C.2 1 UNL1111111111 0.3357 23 C 4.6483 1.6190 0.2472 C.3 1 UNL1111111111 -0.3802 24 C 4.5366 -0.9019 0.2856 C.2 1 UNL1111111111 -0.3780 25 C 5.2438 0.3122 0.7118 C.2 1 UNL1111111111 0.4942 26 C -4.7570 1.4843 0.6850 C.2 1 UNL1111111111 0.2873 27 H -0.7683 -1.2532 1.3748 H 1 UNL1111111111 0.1308 28 H 0.2693 -0.9910 -1.5201 H 1 UNL1111111111 0.1579 29 H 1.1766 0.0061 1.2634 H 1 UNL1111111111 0.1421 30 H -1.2937 1.1532 1.6104 H 1 UNL1111111111 0.1598 31 H -1.9135 2.0737 0.2529 H 1 UNL1111111111 0.1707 32 H 0.6000 2.2824 0.5315 H 1 UNL1111111111 0.1192 33 H -1.4576 -3.3952 0.5124 H 1 UNL1111111111 0.1393 34 H -1.7652 -2.7686 -1.1056 H 1 UNL1111111111 0.1493 35 H -3.9757 -2.3903 -0.3825 H 1 UNL1111111111 0.1721 36 H -3.5522 -2.6041 1.3125 H 1 UNL1111111111 0.1546 37 H 0.8101 -3.2420 -0.5478 H 1 UNL1111111111 0.1412 38 H 1.3654 -2.5010 0.9567 H 1 UNL1111111111 0.1440 39 H -2.7090 -0.7811 -1.9974 H 1 UNL1111111111 0.1599 40 H -2.7407 0.9747 -1.8033 H 1 UNL1111111111 0.1559 41 H -1.2194 0.1439 -2.1566 H 1 UNL1111111111 0.1761 42 H 2.5987 -2.0834 -1.8506 H 1 UNL1111111111 0.1616 43 H 3.3012 -3.0217 -0.5308 H 1 UNL1111111111 0.1536 44 H 2.8726 1.4691 1.4673 H 1 UNL1111111111 0.1417 45 H 2.6893 2.5235 0.0568 H 1 UNL1111111111 0.1534 46 H 1.7984 0.1168 -2.4656 H 1 UNL1111111111 0.1527 47 H 2.2158 1.7761 -2.0858 H 1 UNL1111111111 0.1719 48 H 3.5046 0.5916 -2.3409 H 1 UNL1111111111 0.1416 49 H -2.5557 -0.7065 2.4511 H 1 UNL1111111111 0.3384 50 H 5.0709 2.4655 0.8242 H 1 UNL1111111111 0.1697 51 H 4.9410 1.8013 -0.8066 H 1 UNL1111111111 0.1705 52 H -0.6682 2.2437 -1.6080 H 1 UNL1111111111 0.3198 53 H 5.0990 -1.8251 0.4154 H 1 UNL1111111111 0.1773 54 H -5.4228 1.4635 1.5550 H 1 UNL1111111111 0.1428 @BOND 1 1 10 1 2 1 49 1 3 2 13 1 4 2 52 1 5 3 22 2 6 4 25 2 7 5 26 2 8 6 7 1 9 6 10 1 10 6 12 1 11 6 17 1 12 7 8 1 13 7 14 1 14 7 27 1 15 8 9 1 16 8 16 1 17 8 28 1 18 9 11 1 19 9 13 1 20 9 29 1 21 10 15 1 22 10 22 1 23 11 18 1 24 11 20 1 25 11 21 1 26 12 13 1 27 12 30 1 28 12 31 1 29 13 32 1 30 14 15 1 31 14 33 1 32 14 34 1 33 15 35 1 34 15 36 1 35 16 19 1 36 16 37 1 37 16 38 1 38 17 39 1 39 17 40 1 40 17 41 1 41 18 19 1 42 18 24 2 43 19 42 1 44 19 43 1 45 20 23 1 46 20 44 1 47 20 45 1 48 21 46 1 49 21 47 1 50 21 48 1 51 22 26 1 52 23 25 1 53 23 50 1 54 23 51 1 55 24 25 1 56 24 53 1 57 26 54 1