@MOLECULE (20s)-17,20-dihydroxypregn-4-en-3-one 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4289 -0.2574 -1.7131 O.3 1 UNL1111111111 -0.5822 2 O -5.7858 0.0179 -0.3250 O.3 1 UNL1111111111 -0.5602 3 O 6.2168 -0.2821 -1.2222 O.2 1 UNL1111111111 -0.4662 4 C -2.0057 -0.2238 0.2714 C.3 1 UNL1111111111 0.0190 5 C -1.1627 0.9904 -0.2168 C.3 1 UNL1111111111 -0.1421 6 C 0.2382 0.9746 0.3937 C.3 1 UNL1111111111 -0.1224 7 C 0.9449 -0.3151 -0.0972 C.3 1 UNL1111111111 -0.1294 8 C -3.3923 0.1260 -0.3508 C.3 1 UNL1111111111 0.2205 9 C -1.3323 -1.4888 -0.2618 C.3 1 UNL1111111111 -0.2832 10 C -2.0707 2.1984 0.0584 C.3 1 UNL1111111111 -0.2832 11 C 2.3991 -0.4170 0.4546 C.3 1 UNL1111111111 0.0365 12 C 0.1181 -1.5699 0.2464 C.3 1 UNL1111111111 -0.2808 13 C -3.4902 1.6729 -0.2431 C.3 1 UNL1111111111 -0.3328 14 C 1.0386 2.1997 -0.0658 C.3 1 UNL1111111111 -0.2770 15 C -2.1444 -0.2911 1.7963 C.3 1 UNL1111111111 -0.4591 16 C 3.1424 0.8694 0.1577 C.2 1 UNL1111111111 0.1110 17 C 2.4515 2.1486 0.5191 C.3 1 UNL1111111111 -0.3023 18 C -4.6367 -0.5726 0.2461 C.3 1 UNL1111111111 0.1539 19 C 3.0831 -1.6161 -0.2509 C.3 1 UNL1111111111 -0.2766 20 C 2.4346 -0.6259 1.9771 C.3 1 UNL1111111111 -0.4531 21 C 4.6015 -1.6066 -0.0969 C.3 1 UNL1111111111 -0.3823 22 C 4.3837 0.9001 -0.3493 C.2 1 UNL1111111111 -0.3749 23 C -4.6542 -2.0767 -0.0067 C.3 1 UNL1111111111 -0.4928 24 C 5.1644 -0.3112 -0.6294 C.2 1 UNL1111111111 0.4937 25 H -1.0394 0.9086 -1.3281 H 1 UNL1111111111 0.1323 26 H 0.1735 0.9745 1.5043 H 1 UNL1111111111 0.1425 27 H 1.0202 -0.2495 -1.2124 H 1 UNL1111111111 0.1422 28 H -1.3530 -1.5030 -1.3682 H 1 UNL1111111111 0.1486 29 H -1.8904 -2.3909 0.0487 H 1 UNL1111111111 0.1438 30 H -1.8112 3.0627 -0.5700 H 1 UNL1111111111 0.1376 31 H -1.9819 2.5378 1.1028 H 1 UNL1111111111 0.1418 32 H 0.1152 -1.7320 1.3402 H 1 UNL1111111111 0.1414 33 H 0.5967 -2.4667 -0.1902 H 1 UNL1111111111 0.1376 34 H -4.2070 1.9684 0.5404 H 1 UNL1111111111 0.1602 35 H -3.8946 2.0924 -1.1786 H 1 UNL1111111111 0.1549 36 H 0.5305 3.1298 0.2497 H 1 UNL1111111111 0.1419 37 H 1.0857 2.2397 -1.1709 H 1 UNL1111111111 0.1469 38 H -2.6717 0.5822 2.1965 H 1 UNL1111111111 0.1499 39 H -2.6915 -1.1885 2.1059 H 1 UNL1111111111 0.1472 40 H -1.1674 -0.3281 2.2916 H 1 UNL1111111111 0.1515 41 H 2.4111 2.2403 1.6263 H 1 UNL1111111111 0.1576 42 H 3.0298 3.0316 0.1763 H 1 UNL1111111111 0.1552 43 H -4.7569 -0.3298 1.3259 H 1 UNL1111111111 0.1404 44 H 2.8269 -1.6060 -1.3299 H 1 UNL1111111111 0.1488 45 H 2.6761 -2.5652 0.1461 H 1 UNL1111111111 0.1453 46 H 1.8205 0.1139 2.5016 H 1 UNL1111111111 0.1473 47 H 2.0635 -1.6177 2.2565 H 1 UNL1111111111 0.1496 48 H 3.4566 -0.5401 2.3657 H 1 UNL1111111111 0.1531 49 H -2.7609 0.2261 -2.2353 H 1 UNL1111111111 0.3224 50 H 5.0551 -2.4688 -0.6262 H 1 UNL1111111111 0.1713 51 H 4.8999 -1.7215 0.9642 H 1 UNL1111111111 0.1677 52 H 4.9001 1.8323 -0.5760 H 1 UNL1111111111 0.1788 53 H -3.9519 -2.6074 0.6420 H 1 UNL1111111111 0.1472 54 H -5.6581 -2.4813 0.1778 H 1 UNL1111111111 0.1613 55 H -4.3930 -2.3114 -1.0479 H 1 UNL1111111111 0.1693 56 H -5.7489 -0.0596 -1.3031 H 1 UNL1111111111 0.3301 @BOND 1 1 8 1 2 1 49 1 3 2 18 1 4 2 56 1 5 3 24 2 6 4 5 1 7 4 8 1 8 4 9 1 9 4 15 1 10 5 6 1 11 5 10 1 12 5 25 1 13 6 7 1 14 6 14 1 15 6 26 1 16 7 11 1 17 7 12 1 18 7 27 1 19 8 13 1 20 8 18 1 21 9 12 1 22 9 28 1 23 9 29 1 24 10 13 1 25 10 30 1 26 10 31 1 27 11 16 1 28 11 19 1 29 11 20 1 30 12 32 1 31 12 33 1 32 13 34 1 33 13 35 1 34 14 17 1 35 14 36 1 36 14 37 1 37 15 38 1 38 15 39 1 39 15 40 1 40 16 17 1 41 16 22 2 42 17 41 1 43 17 42 1 44 18 23 1 45 18 43 1 46 19 21 1 47 19 44 1 48 19 45 1 49 20 46 1 50 20 47 1 51 20 48 1 52 21 24 1 53 21 50 1 54 21 51 1 55 22 24 1 56 22 52 1 57 23 53 1 58 23 54 1 59 23 55 1