@MOLECULE (1alpha,3beta)-1,3-dihydroxyandrost-5-en-17-one 50 53 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1255 -1.1931 1.6926 O.3 1 UNL1111111111 -0.5610 2 O 5.1490 -1.1522 0.4568 O.2 1 UNL1111111111 -0.4559 3 O -5.6491 0.2851 -0.0503 O.3 1 UNL1111111111 -0.5758 4 C -0.0210 -0.3666 0.2207 C.3 1 UNL1111111111 -0.1245 5 C 0.7910 0.8898 -0.1880 C.3 1 UNL1111111111 -0.1135 6 C 2.1995 0.7383 0.3798 C.3 1 UNL1111111111 -0.1390 7 C 2.8981 -0.5098 -0.2190 C.3 1 UNL1111111111 -0.0363 8 C -1.4515 -0.3002 -0.3923 C.3 1 UNL1111111111 0.0344 9 C 0.6950 -1.6878 -0.1359 C.3 1 UNL1111111111 -0.2782 10 C 2.1676 -1.7379 0.3118 C.3 1 UNL1111111111 -0.2729 11 C 3.2162 1.8756 0.1682 C.3 1 UNL1111111111 -0.2711 12 C 0.1194 2.1411 0.4018 C.3 1 UNL1111111111 -0.2834 13 C -2.0596 1.0669 -0.1810 C.2 1 UNL1111111111 -0.0066 14 C -2.3190 -1.3927 0.3010 C.3 1 UNL1111111111 0.1450 15 C 4.3344 -0.2974 0.2545 C.2 1 UNL1111111111 0.4663 16 C 4.5790 1.1945 0.4156 C.3 1 UNL1111111111 -0.3885 17 C -1.3490 2.1498 0.1553 C.2 1 UNL1111111111 -0.1951 18 C 2.9828 -0.5284 -1.7500 C.3 1 UNL1111111111 -0.4478 19 C -1.4388 -0.5761 -1.9071 C.3 1 UNL1111111111 -0.4609 20 C -3.5331 1.1924 -0.4229 C.3 1 UNL1111111111 -0.3181 21 C -3.8132 -1.2846 -0.0197 C.3 1 UNL1111111111 -0.4043 22 C -4.2997 0.1202 0.3588 C.3 1 UNL1111111111 0.1892 23 H -0.1352 -0.3351 1.3362 H 1 UNL1111111111 0.1681 24 H 0.8220 0.9807 -1.2953 H 1 UNL1111111111 0.1414 25 H 2.1005 0.5843 1.4880 H 1 UNL1111111111 0.1462 26 H 0.6489 -1.8665 -1.2259 H 1 UNL1111111111 0.1384 27 H 0.1525 -2.5285 0.3376 H 1 UNL1111111111 0.1376 28 H 2.2334 -1.7842 1.4151 H 1 UNL1111111111 0.1452 29 H 2.6464 -2.6667 -0.0515 H 1 UNL1111111111 0.1497 30 H 3.0433 2.7147 0.8576 H 1 UNL1111111111 0.1410 31 H 3.1500 2.2899 -0.8495 H 1 UNL1111111111 0.1419 32 H 0.5906 3.0507 -0.0216 H 1 UNL1111111111 0.1427 33 H 0.2997 2.1918 1.4981 H 1 UNL1111111111 0.1533 34 H -1.9354 -2.4073 0.0499 H 1 UNL1111111111 0.1152 35 H 4.9690 1.4100 1.4257 H 1 UNL1111111111 0.1695 36 H 5.3560 1.5404 -0.2855 H 1 UNL1111111111 0.1672 37 H -1.8229 3.1209 0.2886 H 1 UNL1111111111 0.1461 38 H 1.9896 -0.5904 -2.2095 H 1 UNL1111111111 0.1562 39 H 3.4654 0.3714 -2.1462 H 1 UNL1111111111 0.1466 40 H 3.5572 -1.3974 -2.0957 H 1 UNL1111111111 0.1547 41 H -2.4276 -0.4214 -2.3544 H 1 UNL1111111111 0.1518 42 H -0.7467 0.1041 -2.4184 H 1 UNL1111111111 0.1549 43 H -1.1334 -1.6007 -2.1380 H 1 UNL1111111111 0.1454 44 H -3.9172 2.1932 -0.1382 H 1 UNL1111111111 0.1602 45 H -3.7604 1.1036 -1.5068 H 1 UNL1111111111 0.1654 46 H -4.3856 -2.0569 0.5213 H 1 UNL1111111111 0.1414 47 H -3.9982 -1.4737 -1.0940 H 1 UNL1111111111 0.1678 48 H -4.2362 0.2928 1.4561 H 1 UNL1111111111 0.1263 49 H -2.6791 -1.8045 2.2119 H 1 UNL1111111111 0.3105 50 H -6.2363 -0.3314 0.4194 H 1 UNL1111111111 0.3131 @BOND 1 1 14 1 2 1 49 1 3 2 15 2 4 3 22 1 5 3 50 1 6 4 5 1 7 4 8 1 8 4 9 1 9 4 23 1 10 5 6 1 11 5 12 1 12 5 24 1 13 6 7 1 14 6 11 1 15 6 25 1 16 7 10 1 17 7 15 1 18 7 18 1 19 8 13 1 20 8 14 1 21 8 19 1 22 9 10 1 23 9 26 1 24 9 27 1 25 10 28 1 26 10 29 1 27 11 16 1 28 11 30 1 29 11 31 1 30 12 17 1 31 12 32 1 32 12 33 1 33 13 17 2 34 13 20 1 35 14 21 1 36 14 34 1 37 15 16 1 38 16 35 1 39 16 36 1 40 17 37 1 41 18 38 1 42 18 39 1 43 18 40 1 44 19 41 1 45 19 42 1 46 19 43 1 47 20 22 1 48 20 44 1 49 20 45 1 50 21 22 1 51 21 46 1 52 21 47 1 53 22 48 1