@MOLECULE (3alpha,5beta)-3,18,21-trihydroxypregnane-11,20-dione 58 61 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4765 2.3076 0.9536 O.2 1 UNL1111111111 -0.4560 2 O 3.1227 0.7643 1.5291 O.3 1 UNL1111111111 -0.5637 3 O -5.1093 0.5765 -2.4431 O.3 1 UNL1111111111 -0.5741 4 O 4.9984 -0.6370 0.1478 O.2 1 UNL1111111111 -0.4982 5 O 5.8805 1.6222 -1.0132 O.3 1 UNL1111111111 -0.5227 6 C -0.6050 -1.1670 0.4471 C.3 1 UNL1111111111 -0.1103 7 C 0.6388 -1.2829 -0.4360 C.3 1 UNL1111111111 -0.1518 8 C -1.2777 0.1951 0.1319 C.3 1 UNL1111111111 -0.2561 9 C 1.6696 -0.1717 -0.0934 C.3 1 UNL1111111111 0.0475 10 C -2.5728 0.3872 0.9571 C.3 1 UNL1111111111 0.0985 11 C -3.5411 -0.8042 0.6937 C.3 1 UNL1111111111 -0.1129 12 C 2.8788 -0.6143 -0.9551 C.3 1 UNL1111111111 -0.2340 13 C -1.5729 -2.3233 0.1648 C.3 1 UNL1111111111 -0.2764 14 C 1.4603 -2.5780 -0.3715 C.3 1 UNL1111111111 -0.2783 15 C 1.0538 1.1792 -0.4416 C.3 1 UNL1111111111 -0.4114 16 C -2.8600 -2.1543 0.9755 C.3 1 UNL1111111111 -0.2820 17 C -0.2697 1.3201 0.2972 C.2 1 UNL1111111111 0.4800 18 C 2.8702 -2.1617 -0.8525 C.3 1 UNL1111111111 -0.2630 19 C -3.2985 1.6997 0.5722 C.3 1 UNL1111111111 -0.3059 20 C -4.1018 -0.8017 -0.7380 C.3 1 UNL1111111111 -0.3543 21 C 2.0649 -0.1717 1.4017 C.3 1 UNL1111111111 -0.0208 22 C -2.2622 0.4633 2.4619 C.3 1 UNL1111111111 -0.4738 23 C -3.8194 1.7079 -0.8624 C.3 1 UNL1111111111 -0.2992 24 C -4.7816 0.5337 -1.0611 C.3 1 UNL1111111111 0.1666 25 C 4.1854 -0.0148 -0.4953 C.2 1 UNL1111111111 0.4674 26 C 4.4914 1.4126 -0.9116 C.3 1 UNL1111111111 -0.1094 27 H -0.3228 -1.2007 1.5247 H 1 UNL1111111111 0.1445 28 H 0.3151 -1.1446 -1.5002 H 1 UNL1111111111 0.1474 29 H -1.5763 0.1932 -0.9512 H 1 UNL1111111111 0.1716 30 H -4.4015 -0.6944 1.3994 H 1 UNL1111111111 0.1338 31 H 2.7034 -0.3195 -2.0170 H 1 UNL1111111111 0.1587 32 H -1.0921 -3.2872 0.4189 H 1 UNL1111111111 0.1382 33 H -1.8033 -2.3803 -0.9152 H 1 UNL1111111111 0.1400 34 H 1.0311 -3.3669 -1.0076 H 1 UNL1111111111 0.1388 35 H 1.4914 -2.9927 0.6485 H 1 UNL1111111111 0.1399 36 H 0.8908 1.2967 -1.5276 H 1 UNL1111111111 0.1662 37 H 1.7325 2.0082 -0.1412 H 1 UNL1111111111 0.1930 38 H -3.5585 -2.9816 0.7503 H 1 UNL1111111111 0.1341 39 H -2.6391 -2.2416 2.0566 H 1 UNL1111111111 0.1410 40 H 3.6457 -2.5160 -0.1481 H 1 UNL1111111111 0.1639 41 H 3.1156 -2.6183 -1.8230 H 1 UNL1111111111 0.1383 42 H -2.6244 2.5661 0.7318 H 1 UNL1111111111 0.1732 43 H -4.1404 1.8641 1.2727 H 1 UNL1111111111 0.1408 44 H -3.2970 -0.9859 -1.4754 H 1 UNL1111111111 0.1564 45 H -4.8148 -1.6355 -0.8634 H 1 UNL1111111111 0.1359 46 H 2.3805 -1.1695 1.7445 H 1 UNL1111111111 0.1266 47 H 1.2531 0.2090 2.0499 H 1 UNL1111111111 0.1390 48 H -1.7221 -0.4181 2.8188 H 1 UNL1111111111 0.1417 49 H -1.6453 1.3440 2.6918 H 1 UNL1111111111 0.1717 50 H -3.1777 0.5491 3.0558 H 1 UNL1111111111 0.1441 51 H -4.3358 2.6612 -1.0873 H 1 UNL1111111111 0.1537 52 H -2.9948 1.6500 -1.5969 H 1 UNL1111111111 0.1509 53 H -5.7202 0.6686 -0.4820 H 1 UNL1111111111 0.1112 54 H 3.8658 0.3817 2.0423 H 1 UNL1111111111 0.3334 55 H 4.0805 2.1285 -0.1663 H 1 UNL1111111111 0.1691 56 H 4.1100 1.6689 -1.9162 H 1 UNL1111111111 0.1541 57 H -5.7041 -0.1541 -2.6848 H 1 UNL1111111111 0.3116 58 H 6.3540 1.0822 -0.3360 H 1 UNL1111111111 0.3315 @BOND 1 1 17 2 2 2 21 1 3 2 54 1 4 3 24 1 5 3 57 1 6 4 25 2 7 5 26 1 8 5 58 1 9 6 7 1 10 6 8 1 11 6 13 1 12 6 27 1 13 7 9 1 14 7 14 1 15 7 28 1 16 8 10 1 17 8 17 1 18 8 29 1 19 9 12 1 20 9 15 1 21 9 21 1 22 10 11 1 23 10 19 1 24 10 22 1 25 11 16 1 26 11 20 1 27 11 30 1 28 12 18 1 29 12 25 1 30 12 31 1 31 13 16 1 32 13 32 1 33 13 33 1 34 14 18 1 35 14 34 1 36 14 35 1 37 15 17 1 38 15 36 1 39 15 37 1 40 16 38 1 41 16 39 1 42 18 40 1 43 18 41 1 44 19 23 1 45 19 42 1 46 19 43 1 47 20 24 1 48 20 44 1 49 20 45 1 50 21 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 22 50 1 55 23 24 1 56 23 51 1 57 23 52 1 58 24 53 1 59 25 26 1 60 26 55 1 61 26 56 1