@MOLECULE estradiol 17.beta.-valerate 58 61 0 0 0 SMALL USER_CHARGES @ATOM 1 O 2.6760 0.2909 0.4271 O.3 1 UNL111111111 -0.4487 2 O 3.9804 -1.0361 -0.8331 O.2 1 UNL111111111 -0.5193 3 O -6.8833 1.4456 0.9120 O.3 1 UNL111111111 -0.4769 4 C 0.2707 0.1403 0.6401 C.3 1 UNL111111111 0.0458 5 C -0.7092 -1.0677 0.5614 C.3 1 UNL111111111 -0.1281 6 C -1.3111 -1.2587 -0.8469 C.3 1 UNL111111111 -0.1155 7 C -1.9502 0.0228 -1.4196 C.3 1 UNL111111111 -0.1096 8 C 1.5407 -0.4649 -0.0108 C.3 1 UNL111111111 0.1243 9 C -0.2899 1.3882 -0.0498 C.3 1 UNL111111111 -0.2886 10 C 0.1780 -2.2917 0.9052 C.3 1 UNL111111111 -0.2822 11 C -0.8752 1.1247 -1.4377 C.3 1 UNL111111111 -0.2757 12 C 1.6119 -1.9188 0.4900 C.3 1 UNL111111111 -0.3191 13 C -2.3693 -2.3734 -0.8664 C.3 1 UNL111111111 -0.2776 14 C 0.5658 0.5023 2.1037 C.3 1 UNL111111111 -0.4541 15 C -3.2390 0.3798 -0.7313 C.ar 1 UNL111111111 -0.0816 16 C -3.5669 -2.0306 0.0221 C.3 1 UNL111111111 -0.2850 17 C -4.0063 -0.6014 -0.0894 C.ar 1 UNL111111111 0.0781 18 C -3.7379 1.6852 -0.8210 C.ar 1 UNL111111111 -0.1015 19 C -5.2393 -0.2692 0.4830 C.ar 1 UNL111111111 -0.3487 20 C 3.8696 -0.0848 -0.1019 C.2 1 UNL111111111 0.6096 21 C -4.9593 2.0375 -0.2658 C.ar 1 UNL111111111 -0.2588 22 C -5.6935 1.0434 0.3877 C.ar 1 UNL111111111 0.2920 23 C 4.9595 0.8420 0.3442 C.3 1 UNL111111111 -0.3519 24 C 6.3162 0.3386 -0.1644 C.3 1 UNL111111111 -0.2526 25 C 7.4434 1.2984 0.2417 C.3 1 UNL111111111 -0.2499 26 C 8.7931 0.8137 -0.2885 C.3 1 UNL111111111 -0.4386 27 H -1.5254 -0.9255 1.2966 H 1 UNL111111111 0.1473 28 H -0.4792 -1.5525 -1.5351 H 1 UNL111111111 0.1386 29 H -2.2291 -0.1847 -2.4917 H 1 UNL111111111 0.1436 30 H 1.5154 -0.4055 -1.1166 H 1 UNL111111111 0.1329 31 H 0.5004 2.1600 -0.1166 H 1 UNL111111111 0.1437 32 H -1.0887 1.8173 0.5918 H 1 UNL111111111 0.1517 33 H -0.1602 -3.2034 0.3882 H 1 UNL111111111 0.1388 34 H 0.1188 -2.5183 1.9816 H 1 UNL111111111 0.1363 35 H -1.2875 2.0642 -1.8512 H 1 UNL111111111 0.1371 36 H -0.0681 0.8323 -2.1369 H 1 UNL111111111 0.1377 37 H 2.3117 -2.0027 1.3398 H 1 UNL111111111 0.1515 38 H 2.0102 -2.5877 -0.2915 H 1 UNL111111111 0.1573 39 H -1.9258 -3.3351 -0.5466 H 1 UNL111111111 0.1384 40 H -2.7042 -2.5381 -1.9085 H 1 UNL111111111 0.1398 41 H 1.3098 1.3068 2.1609 H 1 UNL111111111 0.1551 42 H -0.3369 0.8339 2.6281 H 1 UNL111111111 0.1435 43 H 0.9752 -0.3515 2.6549 H 1 UNL111111111 0.1502 44 H -3.3188 -2.2464 1.0848 H 1 UNL111111111 0.1554 45 H -4.4140 -2.7073 -0.2236 H 1 UNL111111111 0.1495 46 H -3.1617 2.4490 -1.3447 H 1 UNL111111111 0.1535 47 H -5.8348 -1.0254 0.9811 H 1 UNL111111111 0.1600 48 H -5.3496 3.0486 -0.3327 H 1 UNL111111111 0.1741 49 H 4.7532 1.8639 -0.0409 H 1 UNL111111111 0.1760 50 H 4.9596 0.9296 1.4500 H 1 UNL111111111 0.1756 51 H 6.5170 -0.6791 0.2264 H 1 UNL111111111 0.1513 52 H 6.2896 0.2231 -1.2654 H 1 UNL111111111 0.1543 53 H -7.3567 0.7109 1.3652 H 1 UNL111111111 0.3241 54 H 7.4847 1.3926 1.3443 H 1 UNL111111111 0.1340 55 H 7.2346 2.3139 -0.1434 H 1 UNL111111111 0.1335 56 H 9.0393 -0.1850 0.0851 H 1 UNL111111111 0.1447 57 H 8.8002 0.7663 -1.3837 H 1 UNL111111111 0.1448 58 H 9.6031 1.4865 0.0155 H 1 UNL111111111 0.1393 @BOND 1 29 7 1 2 36 11 1 3 40 13 1 4 35 11 1 5 28 6 1 6 11 7 1 7 11 9 1 8 7 6 1 9 7 15 1 10 57 26 1 11 46 18 1 12 52 24 1 13 30 8 1 14 13 6 1 15 13 39 1 16 13 16 1 17 6 5 1 18 2 20 2 19 18 15 ar 20 18 21 ar 21 15 17 ar 22 48 21 1 23 26 58 1 24 26 56 1 25 26 25 1 26 38 12 1 27 21 22 ar 28 45 16 1 29 24 51 1 30 24 25 1 31 24 23 1 32 55 25 1 33 31 9 1 34 20 23 1 35 20 1 1 36 17 16 1 37 17 19 ar 38 9 32 1 39 9 4 1 40 49 23 1 41 8 1 1 42 8 12 1 43 8 4 1 44 16 44 1 45 25 54 1 46 23 50 1 47 33 10 1 48 22 19 ar 49 22 3 1 50 19 47 1 51 12 10 1 52 12 37 1 53 5 4 1 54 5 10 1 55 5 27 1 56 4 14 1 57 10 34 1 58 3 53 1 59 14 41 1 60 14 42 1 61 14 43 1