@MOLECULE 4-{[(6alpha,16alpha)-3,16-dihydroxy-17-oxoestra-1,3,5(10)-trien-6-yl]oxy}-4-oxobutanoic acid 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0511 3.7350 0.9910 O.3 1 UNL1111111111 -0.5320 2 O 6.0498 1.7199 0.4112 O.2 1 UNL1111111111 -0.4327 3 O -2.1284 -0.1997 0.0356 O.3 1 UNL1111111111 -0.4347 4 O -2.2480 -5.1148 -0.2314 O.3 1 UNL1111111111 -0.4706 5 O -2.4213 1.5885 -1.2989 O.2 1 UNL1111111111 -0.5154 6 O -7.2962 2.6354 -0.3991 O.3 1 UNL1111111111 -0.5631 7 O -6.4862 1.9239 1.5524 O.2 1 UNL1111111111 -0.5038 8 C 2.6469 1.0231 0.1697 C.3 1 UNL1111111111 -0.1303 9 C 4.0447 0.4773 -0.2481 C.3 1 UNL1111111111 -0.0365 10 C 1.5667 0.0309 -0.2429 C.3 1 UNL1111111111 -0.1086 11 C 1.7941 -1.2633 0.5873 C.3 1 UNL1111111111 -0.1150 12 C 4.3197 -0.7807 0.5693 C.3 1 UNL1111111111 -0.2742 13 C 2.6100 2.4584 -0.3800 C.3 1 UNL1111111111 -0.3040 14 C 3.2103 -1.8230 0.3297 C.3 1 UNL1111111111 -0.2702 15 C 0.1591 0.5566 0.0392 C.3 1 UNL1111111111 -0.3376 16 C 4.9110 1.6932 0.0441 C.2 1 UNL1111111111 0.3979 17 C 4.0556 2.9595 -0.1845 C.3 1 UNL1111111111 0.0440 18 C 4.2090 0.2075 -1.7481 C.3 1 UNL1111111111 -0.4497 19 C 0.7090 -2.2703 0.3098 C.ar 1 UNL1111111111 -0.0713 20 C -0.8349 -0.4434 -0.5489 C.3 1 UNL1111111111 0.1306 21 C -0.5370 -1.8750 -0.1886 C.ar 1 UNL1111111111 0.0035 22 C 0.9147 -3.6213 0.6206 C.ar 1 UNL1111111111 -0.1132 23 C -1.5562 -2.8077 -0.3902 C.ar 1 UNL1111111111 -0.2906 24 C -0.0806 -4.5686 0.4317 C.ar 1 UNL1111111111 -0.2301 25 C -1.3125 -4.1416 -0.0731 C.ar 1 UNL1111111111 0.2767 26 C -2.8203 0.8703 -0.4189 C.2 1 UNL1111111111 0.6114 27 C -4.1080 0.9854 0.3409 C.3 1 UNL1111111111 -0.3361 28 C -5.1007 1.8307 -0.4499 C.3 1 UNL1111111111 -0.3355 29 C -6.3145 2.1058 0.3766 C.2 1 UNL1111111111 0.6447 30 H 2.6263 1.1085 1.2899 H 1 UNL1111111111 0.1549 31 H 1.6567 -0.2027 -1.3286 H 1 UNL1111111111 0.1489 32 H 1.7218 -0.9973 1.6766 H 1 UNL1111111111 0.1547 33 H 4.3872 -0.5339 1.6463 H 1 UNL1111111111 0.1477 34 H 5.3058 -1.2086 0.3057 H 1 UNL1111111111 0.1507 35 H 1.9001 3.0948 0.1804 H 1 UNL1111111111 0.1720 36 H 2.3012 2.4975 -1.4350 H 1 UNL1111111111 0.1511 37 H 3.2714 -2.2113 -0.7041 H 1 UNL1111111111 0.1448 38 H 3.3976 -2.6911 0.9905 H 1 UNL1111111111 0.1387 39 H 0.0066 1.5578 -0.4098 H 1 UNL1111111111 0.1672 40 H -0.0136 0.6828 1.1254 H 1 UNL1111111111 0.1644 41 H 4.4332 3.5737 -1.0237 H 1 UNL1111111111 0.1376 42 H 5.2536 -0.0283 -1.9901 H 1 UNL1111111111 0.1544 43 H 3.6050 -0.6486 -2.0737 H 1 UNL1111111111 0.1611 44 H 3.9075 1.0641 -2.3607 H 1 UNL1111111111 0.1487 45 H -0.9228 -0.3256 -1.6567 H 1 UNL1111111111 0.1512 46 H 1.8730 -3.9440 1.0303 H 1 UNL1111111111 0.1564 47 H 4.9714 3.9090 1.2902 H 1 UNL1111111111 0.3267 48 H -2.5223 -2.4916 -0.7720 H 1 UNL1111111111 0.1683 49 H 0.0741 -5.6177 0.6709 H 1 UNL1111111111 0.1762 50 H -3.9084 1.4355 1.3438 H 1 UNL1111111111 0.2000 51 H -4.5266 -0.0190 0.5752 H 1 UNL1111111111 0.1906 52 H -3.1053 -4.7544 -0.5638 H 1 UNL1111111111 0.3266 53 H -5.3811 1.3374 -1.4083 H 1 UNL1111111111 0.1914 54 H -4.6357 2.7956 -0.7717 H 1 UNL1111111111 0.2039 55 H -8.1231 2.8518 0.0982 H 1 UNL1111111111 0.3581 @BOND 1 1 17 1 2 1 47 1 3 2 16 2 4 3 20 1 5 3 26 1 6 4 25 1 7 4 52 1 8 5 26 2 9 6 29 1 10 6 55 1 11 7 29 2 12 8 9 1 13 8 10 1 14 8 13 1 15 8 30 1 16 9 12 1 17 9 16 1 18 9 18 1 19 10 11 1 20 10 15 1 21 10 31 1 22 11 14 1 23 11 19 1 24 11 32 1 25 12 14 1 26 12 33 1 27 12 34 1 28 13 17 1 29 13 35 1 30 13 36 1 31 14 37 1 32 14 38 1 33 15 20 1 34 15 39 1 35 15 40 1 36 16 17 1 37 17 41 1 38 18 42 1 39 18 43 1 40 18 44 1 41 19 21 ar 42 19 22 ar 43 20 21 1 44 20 45 1 45 21 23 ar 46 22 24 ar 47 22 46 1 48 23 25 ar 49 23 48 1 50 24 25 ar 51 24 49 1 52 26 27 1 53 27 28 1 54 27 50 1 55 27 51 1 56 28 29 1 57 28 53 1 58 28 54 1