@MOLECULE (17alpha,20e)-17-hydroxy-21-(~125~i)iodo-19-norpregna-4,20-dien-3-one 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 I -3.6741 1.6652 0.1078 I 1 UNL111111 -0.0236 2 O -2.1591 -3.3041 -1.1058 O.3 1 UNL111111 -0.5541 3 O 5.5317 3.4207 0.1342 O.2 1 UNL111111 -0.4666 4 C -0.1494 -2.0894 -0.6479 C.3 1 UNL111111 0.0615 5 C 0.4297 -1.5728 0.6988 C.3 1 UNL111111 -0.1528 6 C 1.9508 -1.4678 0.6200 C.3 1 UNL111111 -0.1240 7 C 2.2820 -0.4082 -0.4710 C.3 1 UNL111111 -0.1087 8 C -1.6497 -2.3029 -0.2496 C.3 1 UNL111111 0.2625 9 C 0.1297 -1.0289 -1.7156 C.3 1 UNL111111 -0.2963 10 C -0.1864 -2.5042 1.7537 C.3 1 UNL111111 -0.2706 11 C 1.6441 -0.7742 -1.8228 C.3 1 UNL111111 -0.2755 12 C -1.5983 -2.8248 1.2134 C.3 1 UNL111111 -0.3322 13 C 3.8257 -0.2994 -0.5772 C.3 1 UNL111111 -0.1551 14 C 2.5440 -1.0548 1.9767 C.3 1 UNL111111 -0.2713 15 C 0.4149 -3.4434 -1.0914 C.3 1 UNL111111 -0.4392 16 C 4.0645 -0.8505 1.8643 C.3 1 UNL111111 -0.3071 17 C 4.3097 0.1484 0.7770 C.2 1 UNL111111 0.1173 18 C 4.3255 0.6349 -1.6909 C.3 1 UNL111111 -0.2656 19 C -2.4814 -1.0632 -0.4471 C.2 1 UNL111111 -0.1905 20 C 4.1882 2.1097 -1.3197 C.3 1 UNL111111 -0.3799 21 C 4.8261 1.3605 1.0168 C.2 1 UNL111111 -0.3701 22 C 4.9267 2.3881 -0.0298 C.2 1 UNL111111 0.4940 23 C -2.5619 -0.0871 0.4517 C.2 1 UNL111111 -0.2151 24 H 0.0318 -0.5411 0.8814 H 1 UNL111111 0.1402 25 H 2.3871 -2.4494 0.3249 H 1 UNL111111 0.1433 26 H 1.8750 0.5785 -0.1463 H 1 UNL111111 0.1440 27 H -0.3909 -0.0824 -1.4778 H 1 UNL111111 0.1422 28 H -0.2709 -1.3565 -2.6931 H 1 UNL111111 0.1509 29 H -0.2265 -2.0307 2.7458 H 1 UNL111111 0.1371 30 H 0.4119 -3.4227 1.8711 H 1 UNL111111 0.1443 31 H 2.1436 -1.6633 -2.2498 H 1 UNL111111 0.1413 32 H 1.8123 0.0480 -2.5457 H 1 UNL111111 0.1409 33 H -1.7806 -3.9138 1.2236 H 1 UNL111111 0.1580 34 H -2.3829 -2.3760 1.8381 H 1 UNL111111 0.1437 35 H 4.2310 -1.3221 -0.7917 H 1 UNL111111 0.1500 36 H 2.3216 -1.8266 2.7357 H 1 UNL111111 0.1408 37 H 2.0664 -0.1237 2.3370 H 1 UNL111111 0.1475 38 H 1.4941 -3.4067 -1.2636 H 1 UNL111111 0.1405 39 H 0.2187 -4.2261 -0.3503 H 1 UNL111111 0.1496 40 H -0.0618 -3.7700 -2.0270 H 1 UNL111111 0.1635 41 H 4.5700 -1.8106 1.6405 H 1 UNL111111 0.1539 42 H 4.4787 -0.5179 2.8359 H 1 UNL111111 0.1543 43 H 3.7961 0.4290 -2.6397 H 1 UNL111111 0.1462 44 H 5.3922 0.4069 -1.8980 H 1 UNL111111 0.1462 45 H -2.9851 -1.0418 -1.4183 H 1 UNL111111 0.1764 46 H -3.0745 -3.5422 -0.8610 H 1 UNL111111 0.3154 47 H 3.1238 2.3928 -1.1936 H 1 UNL111111 0.1693 48 H 4.5734 2.7597 -2.1305 H 1 UNL111111 0.1704 49 H 5.1804 1.6676 1.9987 H 1 UNL111111 0.1786 50 H -2.0790 -0.0729 1.4207 H 1 UNL111111 0.1743 @BOND 1 28 9 1 2 43 18 1 3 32 11 1 4 31 11 1 5 48 20 1 6 40 15 1 7 44 18 1 8 11 9 1 9 11 7 1 10 9 27 1 11 9 4 1 12 18 20 1 13 18 13 1 14 45 19 1 15 20 47 1 16 20 22 1 17 38 15 1 18 2 46 1 19 2 8 1 20 15 4 1 21 15 39 1 22 35 13 1 23 4 8 1 24 4 5 1 25 13 7 1 26 13 17 1 27 7 26 1 28 7 6 1 29 19 8 1 30 19 23 2 31 8 12 1 32 22 3 2 33 22 21 1 34 1 23 1 35 25 6 1 36 23 50 1 37 6 5 1 38 6 14 1 39 5 24 1 40 5 10 1 41 17 21 2 42 17 16 1 43 21 49 1 44 12 33 1 45 12 10 1 46 12 34 1 47 41 16 1 48 10 30 1 49 10 29 1 50 16 14 1 51 16 42 1 52 14 37 1 53 14 36 1