@MOLECULE (15alpha,17beta)-15,17-dihydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate 49 52 0 0 0 SMALL GASTEIGER @ATOM 1 S -5.3267 0.0708 -0.6468 S.O2 1 UNL1111111111 2.5438 2 O 6.0518 -1.4898 -1.0400 O.3 1 UNL1111111111 -0.5519 3 O 4.3259 2.7298 0.3766 O.3 1 UNL1111111111 -0.5613 4 O -4.4498 -0.3152 0.7127 O.3 1 UNL1111111111 -0.6846 5 O -6.7222 0.4386 0.1306 O.3 1 UNL1111111111 -0.7904 6 O -4.7815 1.2473 -1.2430 O.2 1 UNL1111111111 -0.8448 7 O -5.5689 -1.1347 -1.3780 O.2 1 UNL1111111111 -0.8796 8 C 3.8777 -0.8559 -0.2694 C.3 1 UNL1111111111 0.0560 9 C 3.3466 0.4904 0.2978 C.3 1 UNL1111111111 -0.2205 10 C 1.8397 0.5859 0.1012 C.3 1 UNL1111111111 -0.1009 11 C 1.1825 -0.5427 0.9413 C.3 1 UNL1111111111 -0.1218 12 C 5.4108 -0.6417 -0.1137 C.3 1 UNL1111111111 0.1281 13 C 4.2543 1.5407 -0.3670 C.3 1 UNL1111111111 0.1690 14 C 3.2800 -1.9819 0.5764 C.3 1 UNL1111111111 -0.2898 15 C 1.7414 -1.9223 0.5309 C.3 1 UNL1111111111 -0.2712 16 C 5.6403 0.8502 -0.4570 C.3 1 UNL1111111111 -0.4068 17 C 1.2813 1.9309 0.5731 C.3 1 UNL1111111111 -0.2861 18 C 3.5637 -1.0776 -1.7514 C.3 1 UNL1111111111 -0.4438 19 C -0.3171 -0.4636 0.8274 C.ar 1 UNL1111111111 -0.0621 20 C -0.1997 2.0069 0.1980 C.3 1 UNL1111111111 -0.2868 21 C -0.9506 0.7450 0.4994 C.ar 1 UNL1111111111 0.0486 22 C -1.0971 -1.5913 1.1036 C.ar 1 UNL1111111111 -0.1369 23 C -2.3450 0.8087 0.4223 C.ar 1 UNL1111111111 -0.2691 24 C -2.4846 -1.5510 1.0273 C.ar 1 UNL1111111111 -0.2237 25 C -3.0834 -0.3404 0.6807 C.ar 1 UNL1111111111 0.2883 26 H 3.5492 0.5234 1.3989 H 1 UNL1111111111 0.1432 27 H 1.5832 0.4444 -0.9751 H 1 UNL1111111111 0.1505 28 H 1.4429 -0.3731 2.0195 H 1 UNL1111111111 0.1483 29 H 5.7714 -0.9037 0.8996 H 1 UNL1111111111 0.1106 30 H 3.8787 1.8990 -1.3462 H 1 UNL1111111111 0.1483 31 H 3.6303 -1.9142 1.6219 H 1 UNL1111111111 0.1347 32 H 3.6295 -2.9640 0.2045 H 1 UNL1111111111 0.1508 33 H 1.3848 -2.1773 -0.4851 H 1 UNL1111111111 0.1482 34 H 1.3397 -2.7060 1.2007 H 1 UNL1111111111 0.1351 35 H 6.0603 0.9502 -1.4715 H 1 UNL1111111111 0.1657 36 H 6.3613 1.3283 0.2204 H 1 UNL1111111111 0.1525 37 H 1.8450 2.7682 0.1149 H 1 UNL1111111111 0.1621 38 H 1.4142 2.0498 1.6635 H 1 UNL1111111111 0.1411 39 H 3.9753 -0.2808 -2.3797 H 1 UNL1111111111 0.1479 40 H 4.0188 -2.0164 -2.1006 H 1 UNL1111111111 0.1651 41 H 2.4889 -1.1392 -1.9464 H 1 UNL1111111111 0.1453 42 H -0.3000 2.2313 -0.8880 H 1 UNL1111111111 0.1606 43 H -0.6717 2.8672 0.7179 H 1 UNL1111111111 0.1550 44 H 7.0189 -1.3635 -1.0108 H 1 UNL1111111111 0.3115 45 H 4.5764 2.5663 1.3049 H 1 UNL1111111111 0.3131 46 H -0.6187 -2.5286 1.3878 H 1 UNL1111111111 0.1534 47 H -2.8409 1.7451 0.1602 H 1 UNL1111111111 0.1920 48 H -3.0921 -2.4271 1.2367 H 1 UNL1111111111 0.1734 49 H -7.3119 -0.3099 0.3247 H 1 UNL1111111111 0.3901 @BOND 1 1 4 1 2 1 5 1 3 1 6 2 4 1 7 2 5 2 12 1 6 2 44 1 7 3 13 1 8 3 45 1 9 4 25 1 10 5 49 1 11 8 9 1 12 8 12 1 13 8 14 1 14 8 18 1 15 9 10 1 16 9 13 1 17 9 26 1 18 10 11 1 19 10 17 1 20 10 27 1 21 11 15 1 22 11 19 1 23 11 28 1 24 12 16 1 25 12 29 1 26 13 16 1 27 13 30 1 28 14 15 1 29 14 31 1 30 14 32 1 31 15 33 1 32 15 34 1 33 16 35 1 34 16 36 1 35 17 20 1 36 17 37 1 37 17 38 1 38 18 39 1 39 18 40 1 40 18 41 1 41 19 21 ar 42 19 22 ar 43 20 21 1 44 20 42 1 45 20 43 1 46 21 23 ar 47 22 24 ar 48 22 46 1 49 23 25 ar 50 23 47 1 51 24 25 ar 52 24 48 1