@MOLECULE (17alpha)-17-hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-3-yl hydrogen sulfate 50 53 0 0 0 SMALL GASTEIGER @ATOM 1 S -5.5342 -0.0339 0.5669 S.O2 1 UNL1111111111 2.5410 2 O 5.8175 0.5580 1.6321 O.3 1 UNL1111111111 -0.5419 3 O -4.6310 0.4797 -0.7327 O.3 1 UNL1111111111 -0.6810 4 O -6.9488 -0.2041 -0.2434 O.3 1 UNL1111111111 -0.7909 5 O -5.0638 -1.3128 0.9911 O.2 1 UNL1111111111 -0.8437 6 O -5.7028 1.0720 1.4592 O.2 1 UNL1111111111 -0.8806 7 C 3.6644 0.3387 0.6014 C.3 1 UNL1111111111 0.0653 8 C 3.1022 -0.8016 -0.2942 C.3 1 UNL1111111111 -0.1517 9 C 1.5840 -0.8643 -0.1680 C.3 1 UNL1111111111 -0.1111 10 C 5.2029 0.0772 0.4525 C.3 1 UNL1111111111 0.2927 11 C 1.0124 0.4661 -0.7279 C.3 1 UNL1111111111 -0.1224 12 C 3.1410 1.6684 0.0521 C.3 1 UNL1111111111 -0.2941 13 C 3.9227 -2.0348 0.1125 C.3 1 UNL1111111111 -0.2719 14 C 1.6014 1.6699 0.0391 C.3 1 UNL1111111111 -0.2697 15 C 5.3374 -1.4774 0.3813 C.3 1 UNL1111111111 -0.3219 16 C 0.9815 -2.0271 -0.9612 C.3 1 UNL1111111111 -0.2811 17 C 3.3081 0.2062 2.0851 C.3 1 UNL1111111111 -0.4435 18 C -0.4930 0.4414 -0.6975 C.ar 1 UNL1111111111 -0.0548 19 C -0.5147 -2.1093 -0.6494 C.3 1 UNL1111111111 -0.2876 20 C -1.1940 -0.7736 -0.6732 C.ar 1 UNL1111111111 0.0426 21 C 5.7895 0.7095 -0.7072 C.1 1 UNL1111111111 -0.1336 22 C -1.2087 1.6427 -0.7445 C.ar 1 UNL1111111111 -0.1378 23 C -2.5916 -0.7780 -0.6508 C.ar 1 UNL1111111111 -0.2604 24 C -2.5988 1.6612 -0.7228 C.ar 1 UNL1111111111 -0.2212 25 C -3.2649 0.4381 -0.6671 C.ar 1 UNL1111111111 0.2795 26 C 6.2854 1.2376 -1.6766 C.1 1 UNL1111111111 -0.1890 27 H 3.3523 -0.5683 -1.3613 H 1 UNL1111111111 0.1428 28 H 1.2945 -0.9703 0.9042 H 1 UNL1111111111 0.1510 29 H 1.3237 0.5560 -1.8023 H 1 UNL1111111111 0.1503 30 H 3.5256 1.8477 -0.9693 H 1 UNL1111111111 0.1429 31 H 3.5153 2.5097 0.6654 H 1 UNL1111111111 0.1505 32 H 3.9299 -2.8013 -0.6764 H 1 UNL1111111111 0.1360 33 H 3.5036 -2.5146 1.0121 H 1 UNL1111111111 0.1444 34 H 1.2144 1.6728 1.0757 H 1 UNL1111111111 0.1479 35 H 1.2557 2.6159 -0.4189 H 1 UNL1111111111 0.1357 36 H 5.7389 -1.8537 1.3370 H 1 UNL1111111111 0.1576 37 H 6.0446 -1.7845 -0.4022 H 1 UNL1111111111 0.1440 38 H 1.4799 -2.9785 -0.7004 H 1 UNL1111111111 0.1418 39 H 1.1459 -1.8857 -2.0453 H 1 UNL1111111111 0.1431 40 H 2.2290 0.2516 2.2588 H 1 UNL1111111111 0.1445 41 H 3.6780 -0.7345 2.5081 H 1 UNL1111111111 0.1514 42 H 3.7733 1.0158 2.6661 H 1 UNL1111111111 0.1631 43 H -0.6637 -2.5677 0.3542 H 1 UNL1111111111 0.1596 44 H -1.0077 -2.8021 -1.3630 H 1 UNL1111111111 0.1532 45 H 6.7891 0.5953 1.5334 H 1 UNL1111111111 0.3141 46 H -0.6754 2.5921 -0.7999 H 1 UNL1111111111 0.1550 47 H -3.1432 -1.7184 -0.6150 H 1 UNL1111111111 0.1882 48 H -3.1562 2.5932 -0.7530 H 1 UNL1111111111 0.1737 49 H 6.7063 1.6866 -2.5010 H 1 UNL1111111111 0.1878 50 H -7.4946 0.5967 -0.3206 H 1 UNL1111111111 0.3901 @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 1 6 2 5 2 10 1 6 2 45 1 7 3 25 1 8 4 50 1 9 7 8 1 10 7 10 1 11 7 12 1 12 7 17 1 13 8 9 1 14 8 13 1 15 8 27 1 16 9 11 1 17 9 16 1 18 9 28 1 19 10 15 1 20 10 21 1 21 11 14 1 22 11 18 1 23 11 29 1 24 12 14 1 25 12 30 1 26 12 31 1 27 13 15 1 28 13 32 1 29 13 33 1 30 14 34 1 31 14 35 1 32 15 36 1 33 15 37 1 34 16 19 1 35 16 38 1 36 16 39 1 37 17 40 1 38 17 41 1 39 17 42 1 40 18 20 ar 41 18 22 ar 42 19 20 1 43 19 43 1 44 19 44 1 45 20 23 ar 46 21 26 3 47 22 24 ar 48 22 46 1 49 23 25 ar 50 23 47 1 51 24 25 ar 52 24 48 1 53 26 49 1