@MOLECULE 17-hydroxy-20-oxopregn-5-en-3-yl hydrogen sulfate 60 63 0 0 0 SMALL GASTEIGER @ATOM 1 S -5.1935 -1.1150 0.4451 S.O2 1 UNL1111111111 2.5522 2 O 4.3473 -1.8943 1.1369 O.3 1 UNL1111111111 -0.5672 3 O -4.0151 0.0149 0.3797 O.3 1 UNL1111111111 -0.7169 4 O 6.5669 0.1156 -0.5033 O.2 1 UNL1111111111 -0.4671 5 O -6.2722 -0.3080 1.3924 O.3 1 UNL1111111111 -0.8187 6 O -5.7573 -1.2698 -0.8631 O.2 1 UNL1111111111 -0.8832 7 O -4.7303 -2.2184 1.2349 O.2 1 UNL1111111111 -0.8811 8 C 3.3404 -0.1139 -0.2042 C.3 1 UNL1111111111 0.0313 9 C 2.4722 0.4384 0.9592 C.3 1 UNL1111111111 -0.1355 10 C 1.2254 1.1502 0.4354 C.3 1 UNL1111111111 -0.1156 11 C 0.3860 0.1209 -0.3615 C.3 1 UNL1111111111 -0.1419 12 C -0.8815 0.8002 -0.9665 C.3 1 UNL1111111111 0.0587 13 C 4.5863 -0.6143 0.5912 C.3 1 UNL1111111111 0.1632 14 C 2.5269 -1.1998 -0.9087 C.3 1 UNL1111111111 -0.2809 15 C 1.2187 -0.5935 -1.4447 C.3 1 UNL1111111111 -0.2805 16 C 3.4694 1.2373 1.8140 C.3 1 UNL1111111111 -0.2791 17 C 4.7820 0.4264 1.7202 C.3 1 UNL1111111111 -0.3244 18 C 0.3985 1.6831 1.6164 C.3 1 UNL1111111111 -0.2885 19 C -1.5881 1.6117 0.0950 C.2 1 UNL1111111111 0.0051 20 C 3.7930 0.9557 -1.2014 C.3 1 UNL1111111111 -0.4633 21 C -1.8108 -0.3304 -1.4722 C.3 1 UNL1111111111 -0.2728 22 C -1.0010 2.0117 1.2292 C.2 1 UNL1111111111 -0.2118 23 C -0.5187 1.7540 -2.1192 C.3 1 UNL1111111111 -0.4590 24 C -3.0018 2.0331 -0.1858 C.3 1 UNL1111111111 -0.3168 25 C 5.8303 -0.8117 -0.2767 C.2 1 UNL1111111111 0.4819 26 C -3.1883 0.1755 -1.8962 C.3 1 UNL1111111111 -0.3345 27 C -3.8731 0.8948 -0.7355 C.3 1 UNL1111111111 0.2295 28 C 6.0698 -2.1823 -0.8147 C.3 1 UNL1111111111 -0.5307 29 H 2.1193 -0.4298 1.5750 H 1 UNL1111111111 0.1315 30 H 1.5069 1.9992 -0.2262 H 1 UNL1111111111 0.1460 31 H 0.0310 -0.6525 0.3662 H 1 UNL1111111111 0.1446 32 H 2.3091 -2.0365 -0.2180 H 1 UNL1111111111 0.1476 33 H 3.1020 -1.6459 -1.7397 H 1 UNL1111111111 0.1388 34 H 1.4585 0.1117 -2.2627 H 1 UNL1111111111 0.1450 35 H 0.6135 -1.3970 -1.9050 H 1 UNL1111111111 0.1351 36 H 3.1283 1.3478 2.8535 H 1 UNL1111111111 0.1368 37 H 3.6034 2.2586 1.4214 H 1 UNL1111111111 0.1464 38 H 5.6396 1.0877 1.4971 H 1 UNL1111111111 0.1707 39 H 5.0248 -0.0756 2.6694 H 1 UNL1111111111 0.1512 40 H 0.8999 2.5756 2.0444 H 1 UNL1111111111 0.1485 41 H 0.3734 0.9323 2.4369 H 1 UNL1111111111 0.1511 42 H 4.4814 1.6777 -0.7409 H 1 UNL1111111111 0.1641 43 H 4.3207 0.5126 -2.0540 H 1 UNL1111111111 0.1507 44 H 2.9485 1.5256 -1.6030 H 1 UNL1111111111 0.1522 45 H -1.9310 -1.0815 -0.6634 H 1 UNL1111111111 0.1568 46 H -1.3337 -0.8592 -2.3171 H 1 UNL1111111111 0.1354 47 H -1.5393 2.6030 1.9682 H 1 UNL1111111111 0.1434 48 H 0.2306 2.4888 -1.8032 H 1 UNL1111111111 0.1497 49 H -0.1174 1.2128 -2.9816 H 1 UNL1111111111 0.1467 50 H -1.3942 2.3123 -2.4658 H 1 UNL1111111111 0.1435 51 H -3.4794 2.4321 0.7354 H 1 UNL1111111111 0.1609 52 H -2.9988 2.8723 -0.9121 H 1 UNL1111111111 0.1528 53 H -3.1020 0.8652 -2.7574 H 1 UNL1111111111 0.1488 54 H -3.8111 -0.6675 -2.2628 H 1 UNL1111111111 0.1699 55 H -4.8830 1.2720 -1.0220 H 1 UNL1111111111 0.1213 56 H 3.6221 -1.8618 1.7951 H 1 UNL1111111111 0.3262 57 H 6.2574 -2.8906 0.0113 H 1 UNL1111111111 0.1920 58 H 5.1896 -2.5667 -1.3488 H 1 UNL1111111111 0.1768 59 H 6.9329 -2.2134 -1.4932 H 1 UNL1111111111 0.1726 60 H -6.2884 -0.5601 2.3288 H 1 UNL1111111111 0.3906 @BOND 1 1 3 1 2 1 5 1 3 1 6 2 4 1 7 2 5 2 13 1 6 2 56 1 7 3 27 1 8 4 25 2 9 5 60 1 10 8 9 1 11 8 13 1 12 8 14 1 13 8 20 1 14 9 10 1 15 9 16 1 16 9 29 1 17 10 11 1 18 10 18 1 19 10 30 1 20 11 12 1 21 11 15 1 22 11 31 1 23 12 19 1 24 12 21 1 25 12 23 1 26 13 17 1 27 13 25 1 28 14 15 1 29 14 32 1 30 14 33 1 31 15 34 1 32 15 35 1 33 16 17 1 34 16 36 1 35 16 37 1 36 17 38 1 37 17 39 1 38 18 22 1 39 18 40 1 40 18 41 1 41 19 22 2 42 19 24 1 43 20 42 1 44 20 43 1 45 20 44 1 46 21 26 1 47 21 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 23 49 1 52 23 50 1 53 24 27 1 54 24 51 1 55 24 52 1 56 25 28 1 57 26 27 1 58 26 53 1 59 26 54 1 60 27 55 1 61 28 57 1 62 28 58 1 63 28 59 1