@MOLECULE (16alpha)-3,20-dioxopregn-4-en-16-yl bromoacetate 59 62 0 0 0 SMALL GASTEIGER @ATOM 1 BR -4.7608 2.5122 -0.0248 Br 1 UNL1111111111 -0.0345 2 O -2.7077 -0.0242 -0.3026 O.3 1 UNL1111111111 -0.4511 3 O -2.2663 -3.7653 0.8075 O.2 1 UNL1111111111 -0.4494 4 O 6.5485 2.7403 -1.4869 O.2 1 UNL1111111111 -0.4614 5 O -4.6745 -1.0821 0.0182 O.2 1 UNL1111111111 -0.4635 6 C 0.3509 -0.3862 0.3461 C.3 1 UNL1111111111 -0.1420 7 C 0.2049 -1.9014 0.0143 C.3 1 UNL1111111111 0.0934 8 C 1.7239 -0.0944 0.9460 C.3 1 UNL1111111111 -0.1247 9 C 2.7844 -0.4378 -0.1378 C.3 1 UNL1111111111 -0.1266 10 C -1.2938 -1.9668 -0.4055 C.3 1 UNL1111111111 -0.3127 11 C 4.2177 -0.1349 0.3939 C.3 1 UNL1111111111 0.0359 12 C 1.2080 -2.2202 -1.0990 C.3 1 UNL1111111111 -0.2991 13 C -0.8944 -0.0794 1.1849 C.3 1 UNL1111111111 -0.3157 14 C 2.6347 -1.8927 -0.6209 C.3 1 UNL1111111111 -0.2762 15 C -1.9924 -0.9471 0.5312 C.3 1 UNL1111111111 0.1564 16 C 1.8305 1.3777 1.3692 C.3 1 UNL1111111111 -0.2736 17 C 0.4407 -2.8178 1.2194 C.3 1 UNL1111111111 -0.4679 18 C 4.2067 1.3317 0.7798 C.2 1 UNL1111111111 0.1072 19 C 3.2482 1.6943 1.8708 C.3 1 UNL1111111111 -0.3026 20 C 5.2998 -0.4193 -0.6764 C.3 1 UNL1111111111 -0.2801 21 C 4.5754 -0.9935 1.6204 C.3 1 UNL1111111111 -0.4580 22 C -1.8736 -3.3538 -0.2540 C.2 1 UNL1111111111 0.4983 23 C 5.3964 0.6736 -1.7371 C.3 1 UNL1111111111 -0.3850 24 C 4.9112 2.2753 0.1404 C.2 1 UNL1111111111 -0.3725 25 C 5.7146 1.9832 -1.0529 C.2 1 UNL1111111111 0.4939 26 C -1.9345 -4.1916 -1.4960 C.3 1 UNL1111111111 -0.5511 27 C -4.0449 -0.1641 -0.4316 C.2 1 UNL1111111111 0.5937 28 C -4.5796 0.9908 -1.2235 C.3 1 UNL1111111111 -0.3403 29 H 0.2647 0.1962 -0.6080 H 1 UNL1111111111 0.1467 30 H 1.8876 -0.7351 1.8440 H 1 UNL1111111111 0.1459 31 H 2.6088 0.2342 -1.0150 H 1 UNL1111111111 0.1420 32 H -1.3991 -1.6185 -1.4590 H 1 UNL1111111111 0.1726 33 H 0.9748 -1.6406 -2.0109 H 1 UNL1111111111 0.1403 34 H 1.1473 -3.2842 -1.3896 H 1 UNL1111111111 0.1398 35 H -0.7569 -0.3462 2.2450 H 1 UNL1111111111 0.1557 36 H -1.1636 0.9907 1.1596 H 1 UNL1111111111 0.1642 37 H 2.9233 -2.5902 0.1877 H 1 UNL1111111111 0.1449 38 H 3.3404 -2.0846 -1.4519 H 1 UNL1111111111 0.1379 39 H -2.6781 -1.4213 1.2631 H 1 UNL1111111111 0.1678 40 H 1.0910 1.5995 2.1606 H 1 UNL1111111111 0.1443 41 H 1.5748 2.0405 0.5205 H 1 UNL1111111111 0.1473 42 H -0.3273 -2.6790 1.9928 H 1 UNL1111111111 0.1665 43 H 0.4105 -3.8754 0.9310 H 1 UNL1111111111 0.1524 44 H 1.4122 -2.6426 1.6923 H 1 UNL1111111111 0.1492 45 H 3.4683 1.1358 2.8016 H 1 UNL1111111111 0.1562 46 H 3.3237 2.7642 2.1485 H 1 UNL1111111111 0.1540 47 H 5.1175 -1.3992 -1.1549 H 1 UNL1111111111 0.1456 48 H 6.2866 -0.5211 -0.1775 H 1 UNL1111111111 0.1521 49 H 3.7857 -0.9875 2.3786 H 1 UNL1111111111 0.1505 50 H 4.7420 -2.0391 1.3386 H 1 UNL1111111111 0.1494 51 H 5.4924 -0.6314 2.1011 H 1 UNL1111111111 0.1538 52 H 4.4520 0.7724 -2.3064 H 1 UNL1111111111 0.1659 53 H 6.1742 0.4295 -2.4877 H 1 UNL1111111111 0.1709 54 H 4.9088 3.3202 0.4487 H 1 UNL1111111111 0.1797 55 H -2.7420 -3.8446 -2.1569 H 1 UNL1111111111 0.1793 56 H -0.9980 -4.1608 -2.0645 H 1 UNL1111111111 0.1674 57 H -2.1503 -5.2443 -1.2558 H 1 UNL1111111111 0.1828 58 H -5.5788 0.7645 -1.6387 H 1 UNL1111111111 0.1934 59 H -3.9064 1.2900 -2.0458 H 1 UNL1111111111 0.1906 @BOND 1 1 28 1 2 2 15 1 3 2 27 1 4 3 22 2 5 4 25 2 6 5 27 2 7 6 7 1 8 6 8 1 9 6 13 1 10 6 29 1 11 7 10 1 12 7 12 1 13 7 17 1 14 8 9 1 15 8 16 1 16 8 30 1 17 9 11 1 18 9 14 1 19 9 31 1 20 10 15 1 21 10 22 1 22 10 32 1 23 11 18 1 24 11 20 1 25 11 21 1 26 12 14 1 27 12 33 1 28 12 34 1 29 13 15 1 30 13 35 1 31 13 36 1 32 14 37 1 33 14 38 1 34 15 39 1 35 16 19 1 36 16 40 1 37 16 41 1 38 17 42 1 39 17 43 1 40 17 44 1 41 18 19 1 42 18 24 2 43 19 45 1 44 19 46 1 45 20 23 1 46 20 47 1 47 20 48 1 48 21 49 1 49 21 50 1 50 21 51 1 51 22 26 1 52 23 25 1 53 23 52 1 54 23 53 1 55 24 25 1 56 24 54 1 57 26 55 1 58 26 56 1 59 26 57 1 60 27 28 1 61 28 58 1 62 28 59 1