@MOLECULE (3beta,5alpha,16beta)-16-bromo-3,17-dihydroxypregnane-11,20-dione 57 60 0 0 0 SMALL GASTEIGER @ATOM 1 BR -4.2828 1.3362 0.4810 Br 1 UNL1111111111 -0.1053 2 O -2.4844 -1.2489 -1.9847 O.3 1 UNL1111111111 -0.5587 3 O 1.7056 -2.5258 0.7855 O.2 1 UNL1111111111 -0.4549 4 O 7.4171 0.3756 0.1045 O.3 1 UNL1111111111 -0.5727 5 O -3.6218 -1.9020 1.1305 O.2 1 UNL1111111111 -0.4241 6 C 0.8866 0.7910 -0.0914 C.3 1 UNL1111111111 -0.0980 7 C -0.4887 0.4914 -0.6878 C.3 1 UNL1111111111 -0.1597 8 C -1.1275 -0.7646 -0.0182 C.3 1 UNL1111111111 0.0487 9 C 1.8069 -0.4256 -0.3812 C.3 1 UNL1111111111 -0.2605 10 C 3.2293 -0.1890 0.2079 C.3 1 UNL1111111111 0.0995 11 C 3.7796 1.1074 -0.4580 C.3 1 UNL1111111111 -0.1166 12 C -2.5423 -0.7357 -0.6667 C.3 1 UNL1111111111 0.1485 13 C 1.4756 2.0692 -0.7047 C.3 1 UNL1111111111 -0.2828 14 C -1.5868 1.5581 -0.5462 C.3 1 UNL1111111111 -0.2971 15 C -0.2723 -1.9773 -0.3731 C.3 1 UNL1111111111 -0.4092 16 C 2.8852 2.3184 -0.1601 C.3 1 UNL1111111111 -0.2817 17 C 1.1495 -1.7117 0.0952 C.2 1 UNL1111111111 0.4838 18 C -2.8913 0.7777 -0.7795 C.3 1 UNL1111111111 -0.1391 19 C 4.1555 -1.3564 -0.2136 C.3 1 UNL1111111111 -0.3044 20 C 5.2240 1.3903 -0.0274 C.3 1 UNL1111111111 -0.3532 21 C -1.2141 -0.6483 1.5028 C.3 1 UNL1111111111 -0.4650 22 C 3.1787 -0.0916 1.7343 C.3 1 UNL1111111111 -0.4656 23 C 5.6191 -1.1078 0.1557 C.3 1 UNL1111111111 -0.2939 24 C 6.1165 0.2119 -0.4422 C.3 1 UNL1111111111 0.1672 25 C -3.6428 -1.6060 -0.0326 C.2 1 UNL1111111111 0.4829 26 C -4.7229 -2.0553 -0.9590 C.3 1 UNL1111111111 -0.5291 27 H 0.8021 0.9359 1.0127 H 1 UNL1111111111 0.1571 28 H -0.3399 0.2910 -1.7789 H 1 UNL1111111111 0.1296 29 H 1.9184 -0.5219 -1.4921 H 1 UNL1111111111 0.1574 30 H 3.7783 0.9423 -1.5653 H 1 UNL1111111111 0.1317 31 H 0.8244 2.9330 -0.4742 H 1 UNL1111111111 0.1385 32 H 1.5021 1.9951 -1.8073 H 1 UNL1111111111 0.1368 33 H -1.5373 2.0329 0.4514 H 1 UNL1111111111 0.1709 34 H -1.4681 2.3805 -1.2695 H 1 UNL1111111111 0.1494 35 H -0.2851 -2.2078 -1.4532 H 1 UNL1111111111 0.1676 36 H -0.6673 -2.8941 0.1168 H 1 UNL1111111111 0.1903 37 H 3.3119 3.2295 -0.6185 H 1 UNL1111111111 0.1351 38 H 2.8519 2.5181 0.9268 H 1 UNL1111111111 0.1458 39 H -3.3242 0.9860 -1.7796 H 1 UNL1111111111 0.1675 40 H 4.0671 -1.5360 -1.2996 H 1 UNL1111111111 0.1306 41 H 3.8197 -2.2948 0.2765 H 1 UNL1111111111 0.1738 42 H 5.5861 2.3281 -0.4822 H 1 UNL1111111111 0.1340 43 H 5.2882 1.5416 1.0667 H 1 UNL1111111111 0.1611 44 H -1.6334 -1.5628 1.9535 H 1 UNL1111111111 0.1854 45 H -0.2288 -0.5077 1.9635 H 1 UNL1111111111 0.1541 46 H -1.8539 0.1760 1.8319 H 1 UNL1111111111 0.1606 47 H 2.8099 -1.0285 2.1757 H 1 UNL1111111111 0.1694 48 H 4.1742 0.0861 2.1579 H 1 UNL1111111111 0.1536 49 H 2.5300 0.7174 2.0805 H 1 UNL1111111111 0.1400 50 H 5.7513 -1.0885 1.2560 H 1 UNL1111111111 0.1608 51 H 6.2558 -1.9420 -0.1954 H 1 UNL1111111111 0.1499 52 H 6.2191 0.1495 -1.5471 H 1 UNL1111111111 0.1078 53 H -1.7530 -0.8489 -2.4986 H 1 UNL1111111111 0.3231 54 H -5.1783 -1.2163 -1.5021 H 1 UNL1111111111 0.1773 55 H -4.3179 -2.7384 -1.7259 H 1 UNL1111111111 0.1921 56 H -5.5209 -2.5877 -0.4213 H 1 UNL1111111111 0.1781 57 H 7.7986 1.2338 -0.1482 H 1 UNL1111111111 0.3113 @BOND 1 1 18 1 2 2 12 1 3 2 53 1 4 3 17 2 5 4 24 1 6 4 57 1 7 5 25 2 8 6 7 1 9 6 9 1 10 6 13 1 11 6 27 1 12 7 8 1 13 7 14 1 14 7 28 1 15 8 12 1 16 8 15 1 17 8 21 1 18 9 10 1 19 9 17 1 20 9 29 1 21 10 11 1 22 10 19 1 23 10 22 1 24 11 16 1 25 11 20 1 26 11 30 1 27 12 18 1 28 12 25 1 29 13 16 1 30 13 31 1 31 13 32 1 32 14 18 1 33 14 33 1 34 14 34 1 35 15 17 1 36 15 35 1 37 15 36 1 38 16 37 1 39 16 38 1 40 18 39 1 41 19 23 1 42 19 40 1 43 19 41 1 44 20 24 1 45 20 42 1 46 20 43 1 47 21 44 1 48 21 45 1 49 21 46 1 50 22 47 1 51 22 48 1 52 22 49 1 53 23 24 1 54 23 50 1 55 23 51 1 56 24 52 1 57 25 26 1 58 26 54 1 59 26 55 1 60 26 56 1