@MOLECULE 17-hydroxy-3-oxo-17a-pregna-4,6-diene-21-carboxylic acid 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.7033 1.4943 1.2188 O.3 1 UNL1111111111 -0.5774 2 O 6.5614 -1.8451 -0.4962 O.2 1 UNL1111111111 -0.4665 3 O -6.6591 -1.9388 -0.6890 O.3 1 UNL1111111111 -0.5746 4 O -4.7593 -2.9529 -0.1259 O.2 1 UNL1111111111 -0.5150 5 C -1.3328 1.0032 0.7022 C.3 1 UNL1111111111 0.0139 6 C -0.6286 0.9252 -0.6816 C.3 1 UNL1111111111 -0.1380 7 C 0.8784 1.1406 -0.5334 C.3 1 UNL1111111111 -0.1487 8 C -2.8376 0.9305 0.2624 C.3 1 UNL1111111111 0.2944 9 C 1.4246 -0.0248 0.3354 C.3 1 UNL1111111111 -0.1237 10 C -0.8017 -0.1405 1.5701 C.3 1 UNL1111111111 -0.2886 11 C -1.4271 1.9036 -1.5557 C.3 1 UNL1111111111 -0.2807 12 C 0.7296 -0.0491 1.7082 C.3 1 UNL1111111111 -0.2796 13 C -2.8826 1.7422 -1.0676 C.3 1 UNL1111111111 -0.3392 14 C 2.9741 0.0562 0.4367 C.3 1 UNL1111111111 0.0393 15 C -1.1037 2.3377 1.4265 C.3 1 UNL1111111111 -0.4627 16 C -3.3697 -0.5029 0.1124 C.3 1 UNL1111111111 -0.2892 17 C 1.5776 1.1797 -1.8513 C.2 1 UNL1111111111 -0.1070 18 C 3.5513 0.0067 -0.9656 C.2 1 UNL1111111111 0.0912 19 C 3.4832 -1.1560 1.2505 C.3 1 UNL1111111111 -0.2776 20 C 3.4427 1.3651 1.0883 C.3 1 UNL1111111111 -0.4533 21 C 2.8050 0.6730 -2.0283 C.2 1 UNL1111111111 -0.2227 22 C -4.8688 -0.5156 -0.1907 C.3 1 UNL1111111111 -0.3344 23 C 5.0021 -1.3028 1.1983 C.3 1 UNL1111111111 -0.3789 24 C 4.7129 -0.6123 -1.2391 C.2 1 UNL1111111111 -0.3440 25 C 5.5147 -1.3048 -0.2214 C.2 1 UNL1111111111 0.4885 26 C -5.3511 -1.9222 -0.3102 C.2 1 UNL1111111111 0.6492 27 H -0.7809 -0.1037 -1.1005 H 1 UNL1111111111 0.1482 28 H 1.0691 2.1151 -0.0143 H 1 UNL1111111111 0.1600 29 H 1.1791 -0.9834 -0.1903 H 1 UNL1111111111 0.1480 30 H -1.0666 -1.1229 1.1342 H 1 UNL1111111111 0.1473 31 H -1.2752 -0.1156 2.5693 H 1 UNL1111111111 0.1488 32 H -1.3312 1.6701 -2.6272 H 1 UNL1111111111 0.1397 33 H -1.0713 2.9383 -1.4326 H 1 UNL1111111111 0.1384 34 H 1.0047 0.8465 2.2940 H 1 UNL1111111111 0.1406 35 H 1.0842 -0.9151 2.2994 H 1 UNL1111111111 0.1414 36 H -3.3639 2.7188 -0.9063 H 1 UNL1111111111 0.1450 37 H -3.4950 1.2298 -1.8254 H 1 UNL1111111111 0.1498 38 H -1.4539 3.1925 0.8395 H 1 UNL1111111111 0.1420 39 H -1.6171 2.3458 2.3968 H 1 UNL1111111111 0.1528 40 H -0.0413 2.5119 1.6341 H 1 UNL1111111111 0.1533 41 H -2.8048 -1.0380 -0.6747 H 1 UNL1111111111 0.1585 42 H -3.1919 -1.0636 1.0563 H 1 UNL1111111111 0.1704 43 H 1.0361 1.6669 -2.6605 H 1 UNL1111111111 0.1483 44 H 3.0094 -2.0817 0.8660 H 1 UNL1111111111 0.1487 45 H 3.1600 -1.0627 2.3049 H 1 UNL1111111111 0.1456 46 H 4.5375 1.4123 1.1421 H 1 UNL1111111111 0.1559 47 H 3.1164 2.2415 0.5168 H 1 UNL1111111111 0.1502 48 H 3.0575 1.4667 2.1077 H 1 UNL1111111111 0.1481 49 H 3.3028 0.7300 -2.9984 H 1 UNL1111111111 0.1626 50 H -3.5169 2.4370 1.3787 H 1 UNL1111111111 0.3214 51 H -5.4291 0.0132 0.6194 H 1 UNL1111111111 0.2048 52 H -5.1091 0.0574 -1.1109 H 1 UNL1111111111 0.1790 53 H 5.3205 -2.2330 1.7136 H 1 UNL1111111111 0.1728 54 H 5.5023 -0.4830 1.7545 H 1 UNL1111111111 0.1698 55 H 5.1361 -0.6408 -2.2434 H 1 UNL1111111111 0.1793 56 H -7.0366 -2.8468 -0.7747 H 1 UNL1111111111 0.3549 @BOND 1 1 8 1 2 1 50 1 3 2 25 2 4 3 26 1 5 3 56 1 6 4 26 2 7 5 6 1 8 5 8 1 9 5 10 1 10 5 15 1 11 6 7 1 12 6 11 1 13 6 27 1 14 7 9 1 15 7 17 1 16 7 28 1 17 8 13 1 18 8 16 1 19 9 12 1 20 9 14 1 21 9 29 1 22 10 12 1 23 10 30 1 24 10 31 1 25 11 13 1 26 11 32 1 27 11 33 1 28 12 34 1 29 12 35 1 30 13 36 1 31 13 37 1 32 14 18 1 33 14 19 1 34 14 20 1 35 15 38 1 36 15 39 1 37 15 40 1 38 16 22 1 39 16 41 1 40 16 42 1 41 17 21 2 42 17 43 1 43 18 21 1 44 18 24 2 45 19 23 1 46 19 44 1 47 19 45 1 48 20 46 1 49 20 47 1 50 20 48 1 51 21 49 1 52 22 26 1 53 22 51 1 54 22 52 1 55 23 25 1 56 23 53 1 57 23 54 1 58 24 25 1 59 24 55 1