@MOLECULE 21-hydroxy-4-pregnen-3,19,20-trione 53 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2714 0.2572 0.6985 O.2 1 UNL1111111111 -0.4493 2 O 3.1913 -0.5702 2.4976 O.2 1 UNL1111111111 -0.4207 3 O -5.8202 -2.2667 -0.0107 O.3 1 UNL1111111111 -0.5196 4 O 5.9605 -0.5831 -1.5766 O.2 1 UNL1111111111 -0.4548 5 C -2.0731 0.0531 -0.0994 C.3 1 UNL1111111111 0.0919 6 C -1.1415 1.2439 -0.4680 C.3 1 UNL1111111111 -0.1379 7 C 0.2268 1.1059 0.1988 C.3 1 UNL1111111111 -0.1268 8 C 0.8761 -0.1987 -0.3336 C.3 1 UNL1111111111 -0.1282 9 C -3.4012 0.5245 -0.7700 C.3 1 UNL1111111111 -0.2593 10 C -1.4518 -1.2141 -0.6943 C.3 1 UNL1111111111 -0.2997 11 C -1.9913 2.4799 -0.1423 C.3 1 UNL1111111111 -0.2802 12 C -0.0377 -1.4218 -0.1218 C.3 1 UNL1111111111 -0.2764 13 C 2.2822 -0.4088 0.2922 C.3 1 UNL1111111111 -0.1116 14 C -3.4330 2.0534 -0.5101 C.3 1 UNL1111111111 -0.2579 15 C 1.1196 2.3025 -0.1575 C.3 1 UNL1111111111 -0.2783 16 C -2.2963 -0.1195 1.4057 C.3 1 UNL1111111111 -0.4658 17 C 3.1212 0.8182 0.0198 C.2 1 UNL1111111111 0.1101 18 C 2.5167 2.1218 0.4409 C.3 1 UNL1111111111 -0.3027 19 C 2.9135 -1.6934 -0.2967 C.3 1 UNL1111111111 -0.2552 20 C -4.6023 -0.1804 -0.2052 C.2 1 UNL1111111111 0.4234 21 C 2.2073 -0.6006 1.8061 C.2 1 UNL1111111111 0.3362 22 C 4.4327 -1.7169 -0.1463 C.3 1 UNL1111111111 -0.3861 23 C 4.3449 0.7681 -0.5226 C.2 1 UNL1111111111 -0.3433 24 C 5.0108 -0.5063 -0.8371 C.2 1 UNL1111111111 0.4930 25 C -4.9844 -1.5028 -0.8466 C.3 1 UNL1111111111 -0.1176 26 H -0.9795 1.2307 -1.5772 H 1 UNL1111111111 0.1394 27 H 0.1098 1.0557 1.3039 H 1 UNL1111111111 0.1424 28 H 1.0238 -0.0725 -1.4370 H 1 UNL1111111111 0.1504 29 H -3.3426 0.3409 -1.8670 H 1 UNL1111111111 0.1546 30 H -1.4052 -1.1458 -1.7964 H 1 UNL1111111111 0.1400 31 H -2.0728 -2.1006 -0.4681 H 1 UNL1111111111 0.1440 32 H -1.6703 3.3643 -0.7111 H 1 UNL1111111111 0.1362 33 H -1.9164 2.7501 0.9237 H 1 UNL1111111111 0.1449 34 H -0.1130 -1.6705 0.9530 H 1 UNL1111111111 0.1416 35 H 0.4090 -2.3119 -0.6057 H 1 UNL1111111111 0.1419 36 H -4.1324 2.3006 0.3100 H 1 UNL1111111111 0.1636 37 H -3.7960 2.5927 -1.3977 H 1 UNL1111111111 0.1373 38 H 0.6652 3.2399 0.2154 H 1 UNL1111111111 0.1458 39 H 1.1900 2.4188 -1.2560 H 1 UNL1111111111 0.1468 40 H -2.8819 -1.0213 1.6227 H 1 UNL1111111111 0.1533 41 H -1.3568 -0.2014 1.9599 H 1 UNL1111111111 0.1479 42 H -2.8491 0.7289 1.8320 H 1 UNL1111111111 0.1647 43 H 2.4705 2.1603 1.5519 H 1 UNL1111111111 0.1637 44 H 3.1613 2.9781 0.1529 H 1 UNL1111111111 0.1595 45 H 2.6530 -1.7737 -1.3731 H 1 UNL1111111111 0.1530 46 H 2.4776 -2.5898 0.1862 H 1 UNL1111111111 0.1460 47 H 1.2187 -0.7831 2.2432 H 1 UNL1111111111 0.1132 48 H 4.8606 -2.6501 -0.5597 H 1 UNL1111111111 0.1719 49 H 4.7285 -1.6984 0.9267 H 1 UNL1111111111 0.1901 50 H 4.9300 1.6598 -0.7430 H 1 UNL1111111111 0.1808 51 H -4.1115 -2.1578 -1.0302 H 1 UNL1111111111 0.1584 52 H -5.5213 -1.3343 -1.8021 H 1 UNL1111111111 0.1506 53 H -6.3245 -1.6735 0.5986 H 1 UNL1111111111 0.3347 @BOND 1 1 20 2 2 2 21 2 3 3 25 1 4 3 53 1 5 4 24 2 6 5 6 1 7 5 9 1 8 5 10 1 9 5 16 1 10 6 7 1 11 6 11 1 12 6 26 1 13 7 8 1 14 7 15 1 15 7 27 1 16 8 12 1 17 8 13 1 18 8 28 1 19 9 14 1 20 9 20 1 21 9 29 1 22 10 12 1 23 10 30 1 24 10 31 1 25 11 14 1 26 11 32 1 27 11 33 1 28 12 34 1 29 12 35 1 30 13 17 1 31 13 19 1 32 13 21 1 33 14 36 1 34 14 37 1 35 15 18 1 36 15 38 1 37 15 39 1 38 16 40 1 39 16 41 1 40 16 42 1 41 17 18 1 42 17 23 2 43 18 43 1 44 18 44 1 45 19 22 1 46 19 45 1 47 19 46 1 48 20 25 1 49 21 47 1 50 22 24 1 51 22 48 1 52 22 49 1 53 23 24 1 54 23 50 1 55 25 51 1 56 25 52 1