@MOLECULE 4-{[(17beta)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 O 2.7219 -0.0859 -0.0723 O.3 1 UNL11111111 -0.4368 2 O 4.2561 -1.2189 -1.2686 O.2 1 UNL11111111 -0.5144 3 O -7.8321 1.4363 0.7173 O.3 1 UNL11111111 -0.4764 4 O 8.5870 0.6353 0.5309 O.3 1 UNL11111111 -0.5636 5 O 7.1088 2.2719 0.8529 O.2 1 UNL11111111 -0.5081 6 C 0.3393 -0.1838 -0.2455 C.3 1 UNL11111111 0.0455 7 C -0.6197 -1.4086 -0.3214 C.3 1 UNL11111111 -0.1458 8 C -2.0026 -1.0199 0.1885 C.3 1 UNL11111111 -0.1142 9 C -2.5719 0.0519 -0.7804 C.3 1 UNL11111111 -0.1099 10 C 1.6720 -0.8719 -0.6433 C.3 1 UNL11111111 0.1119 11 C -0.1772 0.8723 -1.2251 C.3 1 UNL11111111 -0.2919 12 C 0.1520 -2.5258 0.3982 C.3 1 UNL11111111 -0.2753 13 C -1.6214 1.2667 -0.8627 C.3 1 UNL11111111 -0.2720 14 C 1.6266 -2.2721 0.0102 C.3 1 UNL11111111 -0.3184 15 C -2.9658 -2.2100 0.2183 C.3 1 UNL11111111 -0.2787 16 C 0.4854 0.4160 1.1564 C.3 1 UNL11111111 -0.4440 17 C -3.9684 0.4368 -0.3688 C.ar 1 UNL11111111 -0.0982 18 C -4.2741 -1.7684 0.8795 C.3 1 UNL11111111 -0.2858 19 C -4.7624 -0.4367 0.3931 C.ar 1 UNL11111111 0.0750 20 C -4.5095 1.6528 -0.7927 C.ar 1 UNL11111111 -0.0910 21 C -6.0621 -0.0752 0.7478 C.ar 1 UNL11111111 -0.2874 22 C 3.9835 -0.3556 -0.4749 C.2 1 UNL11111111 0.6065 23 C -5.8038 2.0343 -0.4511 C.ar 1 UNL11111111 -0.3194 24 C -6.5602 1.1570 0.3244 C.ar 1 UNL11111111 0.2949 25 C 4.9326 0.5828 0.2112 C.3 1 UNL11111111 -0.3372 26 C 6.3679 0.1074 0.0124 C.3 1 UNL11111111 -0.3323 27 C 7.3256 1.1404 0.5086 C.2 1 UNL11111111 0.6458 28 H -0.7229 -1.7124 -1.3954 H 1 UNL11111111 0.1409 29 H -1.9275 -0.5905 1.2148 H 1 UNL11111111 0.1493 30 H -2.6387 -0.4028 -1.8040 H 1 UNL11111111 0.1471 31 H 1.8251 -0.9176 -1.7386 H 1 UNL11111111 0.1362 32 H -0.1391 0.4930 -2.2627 H 1 UNL11111111 0.1380 33 H 0.4721 1.7673 -1.2060 H 1 UNL11111111 0.1454 34 H -0.1856 -3.5253 0.0873 H 1 UNL11111111 0.1377 35 H 0.0096 -2.4726 1.4893 H 1 UNL11111111 0.1422 36 H -1.6343 1.8095 0.1011 H 1 UNL11111111 0.1467 37 H -1.9908 1.9828 -1.6208 H 1 UNL11111111 0.1355 38 H 2.2843 -2.3084 0.8938 H 1 UNL11111111 0.1524 39 H 2.0045 -3.0402 -0.6830 H 1 UNL11111111 0.1521 40 H -2.5233 -3.0569 0.7734 H 1 UNL11111111 0.1398 41 H -3.1548 -2.5829 -0.8053 H 1 UNL11111111 0.1430 42 H 1.1823 1.2642 1.1447 H 1 UNL11111111 0.1547 43 H -0.4687 0.7800 1.5518 H 1 UNL11111111 0.1480 44 H 0.8809 -0.3163 1.8688 H 1 UNL11111111 0.1488 45 H -4.1359 -1.7156 1.9824 H 1 UNL11111111 0.1570 46 H -5.0532 -2.5426 0.7163 H 1 UNL11111111 0.1541 47 H -3.9154 2.3283 -1.4095 H 1 UNL11111111 0.1511 48 H -6.6912 -0.7309 1.3434 H 1 UNL11111111 0.1757 49 H -6.2068 2.9836 -0.7820 H 1 UNL11111111 0.1596 50 H 4.6829 0.6746 1.2918 H 1 UNL11111111 0.1888 51 H 4.7929 1.6154 -0.1893 H 1 UNL11111111 0.1979 52 H 6.5701 -0.1123 -1.0652 H 1 UNL11111111 0.2036 53 H 6.5446 -0.8695 0.5181 H 1 UNL11111111 0.1932 54 H -8.1370 2.3152 0.3913 H 1 UNL11111111 0.3253 55 H 9.2684 1.2806 0.8417 H 1 UNL11111111 0.3570 @BOND 1 32 11 1 2 30 9 1 3 31 10 1 4 37 13 1 5 47 20 1 6 28 7 1 7 2 22 2 8 11 33 1 9 11 13 1 10 11 6 1 11 52 26 1 12 13 9 1 13 13 36 1 14 41 15 1 15 20 23 ar 16 20 17 ar 17 49 23 1 18 9 17 1 19 9 8 1 20 39 14 1 21 10 6 1 22 10 1 1 23 10 14 1 24 22 1 1 25 22 25 1 26 23 24 ar 27 17 19 ar 28 7 6 1 29 7 8 1 30 7 12 1 31 6 16 1 32 51 25 1 33 14 12 1 34 14 38 1 35 26 25 1 36 26 27 1 37 26 53 1 38 34 12 1 39 8 15 1 40 8 29 1 41 25 50 1 42 15 40 1 43 15 18 1 44 24 3 1 45 24 21 ar 46 54 3 1 47 19 21 ar 48 19 18 1 49 12 35 1 50 27 4 1 51 27 5 2 52 4 55 1 53 46 18 1 54 21 48 1 55 18 45 1 56 42 16 1 57 16 43 1 58 16 44 1