@MOLECULE 17-hydroxy-19-norpregna-4,9-dien-20-yne-3,11-dione 45 48 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2527 1.1935 0.1912 O.3 1 UNL1111111111 -0.5459 2 O 0.1035 -2.1862 -1.7329 O.2 1 UNL1111111111 -0.4500 3 O 5.6128 -0.4944 1.3825 O.2 1 UNL1111111111 -0.4569 4 C -2.2985 0.0434 -0.4660 C.3 1 UNL1111111111 0.0801 5 C -1.3722 1.2389 -0.1235 C.3 1 UNL1111111111 -0.1388 6 C -0.0326 1.2024 -0.8744 C.3 1 UNL1111111111 -0.1107 7 C -3.3862 0.1730 0.6609 C.3 1 UNL1111111111 0.3001 8 C -1.2667 1.2028 1.4161 C.3 1 UNL1111111111 -0.2694 9 C -2.6319 0.6940 1.9142 C.3 1 UNL1111111111 -0.3218 10 C -1.5666 -1.2985 -0.3099 C.3 1 UNL1111111111 -0.4085 11 C 0.6531 -0.1237 -0.7403 C.2 1 UNL1111111111 -0.1539 12 C 0.8539 2.3776 -0.4218 C.3 1 UNL1111111111 -0.2683 13 C -2.9126 0.1579 -1.8526 C.3 1 UNL1111111111 -0.4578 14 C -0.2325 -1.2852 -1.0030 C.2 1 UNL1111111111 0.4808 15 C 1.9654 -0.2635 -0.4848 C.2 1 UNL1111111111 0.0125 16 C 2.2978 2.1860 -0.8984 C.3 1 UNL1111111111 -0.2963 17 C 2.8298 0.9146 -0.3174 C.2 1 UNL1111111111 0.0913 18 C -4.1313 -1.0342 0.9186 C.1 1 UNL1111111111 -0.1481 19 C 2.6689 -1.5798 -0.3819 C.3 1 UNL1111111111 -0.2756 20 C 4.0154 0.8427 0.3058 C.2 1 UNL1111111111 -0.3326 21 C 3.5972 -1.6160 0.8336 C.3 1 UNL1111111111 -0.3735 22 C 4.5186 -0.4191 0.8760 C.2 1 UNL1111111111 0.4838 23 C -4.7683 -2.0407 1.1308 C.1 1 UNL1111111111 -0.1674 24 H -1.9051 2.1795 -0.4141 H 1 UNL1111111111 0.1606 25 H -0.2548 1.3418 -1.9711 H 1 UNL1111111111 0.1571 26 H -1.0359 2.1979 1.8276 H 1 UNL1111111111 0.1399 27 H -0.4496 0.5347 1.7382 H 1 UNL1111111111 0.1454 28 H -2.5153 -0.0936 2.6742 H 1 UNL1111111111 0.1493 29 H -3.2087 1.5042 2.3906 H 1 UNL1111111111 0.1523 30 H -2.1942 -2.1269 -0.7031 H 1 UNL1111111111 0.1834 31 H -1.4039 -1.5376 0.7627 H 1 UNL1111111111 0.1767 32 H 0.8454 2.4680 0.6826 H 1 UNL1111111111 0.1506 33 H 0.4429 3.3290 -0.8058 H 1 UNL1111111111 0.1429 34 H -3.4056 1.1302 -1.9962 H 1 UNL1111111111 0.1681 35 H -2.1595 0.0420 -2.6400 H 1 UNL1111111111 0.1500 36 H -3.6837 -0.6062 -2.0133 H 1 UNL1111111111 0.1573 37 H 2.9154 3.0614 -0.6172 H 1 UNL1111111111 0.1544 38 H 2.3398 2.1375 -2.0080 H 1 UNL1111111111 0.1642 39 H -5.0458 1.2689 0.7558 H 1 UNL1111111111 0.3163 40 H 1.9606 -2.4344 -0.3393 H 1 UNL1111111111 0.1711 41 H 3.2489 -1.7544 -1.3175 H 1 UNL1111111111 0.1714 42 H 4.6749 1.7001 0.4280 H 1 UNL1111111111 0.1789 43 H 4.1930 -2.5523 0.8393 H 1 UNL1111111111 0.1769 44 H 3.0076 -1.6394 1.7741 H 1 UNL1111111111 0.1708 45 H -5.3078 -2.8994 1.3110 H 1 UNL1111111111 0.1894 @BOND 1 1 7 1 2 1 39 1 3 2 14 2 4 3 22 2 5 4 5 1 6 4 7 1 7 4 10 1 8 4 13 1 9 5 6 1 10 5 8 1 11 5 24 1 12 6 11 1 13 6 12 1 14 6 25 1 15 7 9 1 16 7 18 1 17 8 9 1 18 8 26 1 19 8 27 1 20 9 28 1 21 9 29 1 22 10 14 1 23 10 30 1 24 10 31 1 25 11 14 1 26 11 15 2 27 12 16 1 28 12 32 1 29 12 33 1 30 13 34 1 31 13 35 1 32 13 36 1 33 15 17 1 34 15 19 1 35 16 17 1 36 16 37 1 37 16 38 1 38 17 20 2 39 18 23 3 40 19 21 1 41 19 40 1 42 19 41 1 43 20 22 1 44 20 42 1 45 21 22 1 46 21 43 1 47 21 44 1 48 23 45 1