@MOLECULE 3,15-dihydroxypregn-5-en-20-one 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0487 -2.5190 0.8297 O.3 1 UNL1111111111 -0.5598 2 O 5.3403 0.3708 0.6567 O.2 1 UNL1111111111 -0.4643 3 O -5.2548 0.2060 -1.5273 O.3 1 UNL1111111111 -0.5657 4 C 1.2809 -0.7634 -0.5705 C.3 1 UNL1111111111 -0.1704 5 C 2.1373 0.4175 -0.0306 C.3 1 UNL1111111111 0.1002 6 C -0.0873 -0.8462 0.1003 C.3 1 UNL1111111111 -0.0962 7 C -0.8288 0.4753 -0.2102 C.3 1 UNL1111111111 -0.1414 8 C -2.2447 0.4827 0.4385 C.3 1 UNL1111111111 0.0642 9 C 3.4693 0.1388 -0.7952 C.3 1 UNL1111111111 -0.2549 10 C 1.4139 1.7143 -0.4116 C.3 1 UNL1111111111 -0.3001 11 C 2.2162 -1.9808 -0.4645 C.3 1 UNL1111111111 0.1510 12 C 0.0070 1.7028 0.2144 C.3 1 UNL1111111111 -0.2726 13 C 3.6314 -1.3992 -0.7022 C.3 1 UNL1111111111 -0.3338 14 C -0.8654 -2.0448 -0.4691 C.3 1 UNL1111111111 -0.2859 15 C -2.9461 -0.8335 0.1984 C.2 1 UNL1111111111 -0.0001 16 C 2.3891 0.3737 1.4776 C.3 1 UNL1111111111 -0.4601 17 C -3.0446 1.6168 -0.2469 C.3 1 UNL1111111111 -0.2786 18 C -2.3258 -1.9516 -0.1981 C.2 1 UNL1111111111 -0.2082 19 C -2.1658 0.7014 1.9585 C.3 1 UNL1111111111 -0.4537 20 C -4.4176 -0.8691 0.5018 C.3 1 UNL1111111111 -0.3515 21 C 4.6543 0.8611 -0.2050 C.2 1 UNL1111111111 0.4959 22 C -4.5150 1.6525 0.1689 C.3 1 UNL1111111111 -0.2956 23 C -5.1885 0.3064 -0.1129 C.3 1 UNL1111111111 0.1699 24 C 4.9685 2.2178 -0.7696 C.3 1 UNL1111111111 -0.5549 25 H 1.1050 -0.5879 -1.6657 H 1 UNL1111111111 0.1399 26 H 0.0259 -0.9782 1.2011 H 1 UNL1111111111 0.1591 27 H -0.9750 0.5295 -1.3172 H 1 UNL1111111111 0.1393 28 H 3.3442 0.4388 -1.8597 H 1 UNL1111111111 0.1510 29 H 1.3369 1.8227 -1.5075 H 1 UNL1111111111 0.1366 30 H 1.9773 2.5962 -0.0587 H 1 UNL1111111111 0.1344 31 H 1.9603 -2.7912 -1.1749 H 1 UNL1111111111 0.1143 32 H 0.1031 1.7281 1.3164 H 1 UNL1111111111 0.1468 33 H -0.5178 2.6328 -0.0662 H 1 UNL1111111111 0.1337 34 H 4.0922 -1.8049 -1.6138 H 1 UNL1111111111 0.1411 35 H 4.3032 -1.6643 0.1380 H 1 UNL1111111111 0.1733 36 H -0.4459 -2.9759 -0.0264 H 1 UNL1111111111 0.1608 37 H -0.7005 -2.1341 -1.5643 H 1 UNL1111111111 0.1436 38 H 2.9422 -0.5326 1.7658 H 1 UNL1111111111 0.1705 39 H 2.9697 1.2351 1.8201 H 1 UNL1111111111 0.1423 40 H 1.4513 0.3521 2.0431 H 1 UNL1111111111 0.1545 41 H -2.9975 1.4754 -1.3484 H 1 UNL1111111111 0.1563 42 H -2.5734 2.5938 -0.0377 H 1 UNL1111111111 0.1329 43 H -2.8686 -2.8827 -0.3516 H 1 UNL1111111111 0.1409 44 H -1.7727 1.6909 2.2064 H 1 UNL1111111111 0.1440 45 H -3.1518 0.6228 2.4286 H 1 UNL1111111111 0.1438 46 H -1.5174 -0.0485 2.4278 H 1 UNL1111111111 0.1521 47 H -4.8690 -1.8244 0.1668 H 1 UNL1111111111 0.1443 48 H -4.5541 -0.8568 1.6040 H 1 UNL1111111111 0.1597 49 H -4.6194 1.9118 1.2374 H 1 UNL1111111111 0.1398 50 H -5.0411 2.4449 -0.4008 H 1 UNL1111111111 0.1519 51 H -6.2467 0.3111 0.2407 H 1 UNL1111111111 0.1083 52 H 2.8462 -2.9909 1.1261 H 1 UNL1111111111 0.3135 53 H 4.1505 2.9274 -0.5911 H 1 UNL1111111111 0.1738 54 H 5.8737 2.6392 -0.3056 H 1 UNL1111111111 0.1803 55 H 5.1476 2.1721 -1.8516 H 1 UNL1111111111 0.1705 56 H -5.3229 -0.7262 -1.8042 H 1 UNL1111111111 0.3135 @BOND 1 1 11 1 2 1 52 1 3 2 21 2 4 3 23 1 5 3 56 1 6 4 5 1 7 4 6 1 8 4 11 1 9 4 25 1 10 5 9 1 11 5 10 1 12 5 16 1 13 6 7 1 14 6 14 1 15 6 26 1 16 7 8 1 17 7 12 1 18 7 27 1 19 8 15 1 20 8 17 1 21 8 19 1 22 9 13 1 23 9 21 1 24 9 28 1 25 10 12 1 26 10 29 1 27 10 30 1 28 11 13 1 29 11 31 1 30 12 32 1 31 12 33 1 32 13 34 1 33 13 35 1 34 14 18 1 35 14 36 1 36 14 37 1 37 15 18 2 38 15 20 1 39 16 38 1 40 16 39 1 41 16 40 1 42 17 22 1 43 17 41 1 44 17 42 1 45 18 43 1 46 19 44 1 47 19 45 1 48 19 46 1 49 20 23 1 50 20 47 1 51 20 48 1 52 21 24 1 53 22 23 1 54 22 49 1 55 22 50 1 56 23 51 1 57 24 53 1 58 24 54 1 59 24 55 1