@MOLECULE 3-hydroxyestra-1,3,5(10)-trien-17-yl acetate 49 52 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.8071 -0.7325 -0.1700 O.3 1 UNL1111111111 -0.4499 2 O 5.8555 0.1847 -0.0097 O.2 1 UNL1111111111 -0.5148 3 O -6.5576 -1.0497 -0.0964 O.3 1 UNL1111111111 -0.4765 4 C 1.8158 0.2307 0.7469 C.3 1 UNL1111111111 0.0477 5 C 0.9467 1.4111 0.2297 C.3 1 UNL1111111111 -0.1375 6 C -0.5552 1.1540 0.3954 C.3 1 UNL1111111111 -0.1159 7 C -0.9871 -0.1891 -0.2275 C.3 1 UNL1111111111 -0.1081 8 C 3.1881 0.5324 0.0755 C.3 1 UNL1111111111 0.1085 9 C 1.2881 -1.1316 0.2676 C.3 1 UNL1111111111 -0.2766 10 C 1.4133 1.6422 -1.2229 C.3 1 UNL1111111111 -0.2728 11 C -0.2155 -1.3052 0.5003 C.3 1 UNL1111111111 -0.2749 12 C 2.8926 1.2221 -1.2673 C.3 1 UNL1111111111 -0.3205 13 C -1.3896 2.2860 -0.2157 C.3 1 UNL1111111111 -0.2783 14 C 1.9483 0.2530 2.2682 C.3 1 UNL1111111111 -0.4668 15 C -2.4800 -0.3713 -0.1655 C.ar 1 UNL1111111111 -0.0977 16 C -2.8468 2.1148 0.2236 C.3 1 UNL1111111111 -0.2877 17 C -3.3430 0.7134 0.0309 C.ar 1 UNL1111111111 0.0819 18 C -3.0207 -1.6472 -0.3719 C.ar 1 UNL1111111111 -0.0971 19 C -4.7278 0.5148 0.0641 C.ar 1 UNL1111111111 -0.3477 20 C 5.1609 -0.7814 -0.1924 C.2 1 UNL1111111111 0.6292 21 C -4.3902 -1.8679 -0.3477 C.ar 1 UNL1111111111 -0.2572 22 C -5.2265 -0.7715 -0.1193 C.ar 1 UNL1111111111 0.2935 23 C 5.6039 -2.1804 -0.4594 C.3 1 UNL1111111111 -0.5117 24 H 1.2019 2.3217 0.8255 H 1 UNL1111111111 0.1367 25 H -0.7692 1.1094 1.4943 H 1 UNL1111111111 0.1440 26 H -0.6953 -0.2002 -1.3101 H 1 UNL1111111111 0.1491 27 H 3.8453 1.1437 0.7267 H 1 UNL1111111111 0.1447 28 H 1.8464 -1.9429 0.7722 H 1 UNL1111111111 0.1441 29 H 1.5086 -1.2518 -0.8126 H 1 UNL1111111111 0.1492 30 H 1.2781 2.6925 -1.5225 H 1 UNL1111111111 0.1361 31 H 0.8167 1.0400 -1.9293 H 1 UNL1111111111 0.1432 32 H -0.5262 -2.3022 0.1378 H 1 UNL1111111111 0.1355 33 H -0.4522 -1.2898 1.5796 H 1 UNL1111111111 0.1431 34 H 3.0883 0.5336 -2.1074 H 1 UNL1111111111 0.1538 35 H 3.5581 2.0866 -1.4221 H 1 UNL1111111111 0.1491 36 H -1.3167 2.2682 -1.3190 H 1 UNL1111111111 0.1450 37 H -1.0061 3.2722 0.1004 H 1 UNL1111111111 0.1378 38 H 2.6506 -0.5146 2.6148 H 1 UNL1111111111 0.1511 39 H 2.3098 1.2189 2.6370 H 1 UNL1111111111 0.1450 40 H 0.9840 0.0566 2.7520 H 1 UNL1111111111 0.1535 41 H -3.4888 2.8307 -0.3302 H 1 UNL1111111111 0.1505 42 H -2.9514 2.3890 1.2960 H 1 UNL1111111111 0.1551 43 H -2.3561 -2.4917 -0.5615 H 1 UNL1111111111 0.1536 44 H -5.3979 1.3507 0.2266 H 1 UNL1111111111 0.1596 45 H -4.8157 -2.8549 -0.5015 H 1 UNL1111111111 0.1743 46 H 4.8432 -2.7669 -0.9965 H 1 UNL1111111111 0.1831 47 H 5.8153 -2.7045 0.4864 H 1 UNL1111111111 0.1846 48 H 6.5298 -2.1875 -1.0555 H 1 UNL1111111111 0.1846 49 H -7.1031 -0.2444 0.0665 H 1 UNL1111111111 0.3246 @BOND 1 1 8 1 2 1 20 1 3 2 20 2 4 3 22 1 5 3 49 1 6 4 5 1 7 4 8 1 8 4 9 1 9 4 14 1 10 5 6 1 11 5 10 1 12 5 24 1 13 6 7 1 14 6 13 1 15 6 25 1 16 7 11 1 17 7 15 1 18 7 26 1 19 8 12 1 20 8 27 1 21 9 11 1 22 9 28 1 23 9 29 1 24 10 12 1 25 10 30 1 26 10 31 1 27 11 32 1 28 11 33 1 29 12 34 1 30 12 35 1 31 13 16 1 32 13 36 1 33 13 37 1 34 14 38 1 35 14 39 1 36 14 40 1 37 15 17 ar 38 15 18 ar 39 16 17 1 40 16 41 1 41 16 42 1 42 17 19 ar 43 18 21 ar 44 18 43 1 45 19 22 ar 46 19 44 1 47 20 23 1 48 21 22 ar 49 21 45 1 50 23 46 1 51 23 47 1 52 23 48 1