@MOLECULE (17beta)-17-hydroxyestra-1,3,5(10)-trien-3-yl 2-iodobenzoate 56 60 0 0 0 SMALL USER_CHARGES @ATOM 1 I -4.0471 -1.7377 0.4368 I 1 UNL111111 0.0289 2 O 8.3679 -0.3191 1.5626 O.3 1 UNL111111 -0.5569 3 O -2.0534 1.2208 -0.5931 O.3 1 UNL111111 -0.3907 4 O -2.4453 1.6381 1.6001 O.2 1 UNL111111 -0.4346 5 C 6.2093 0.0896 0.6087 C.3 1 UNL111111 0.0548 6 C 5.6456 -0.2451 -0.8032 C.3 1 UNL111111 -0.1514 7 C 4.1240 -0.3317 -0.7518 C.3 1 UNL111111 -0.1131 8 C 3.5934 1.0817 -0.3878 C.3 1 UNL111111 -0.1165 9 C 7.7321 -0.0426 0.3331 C.3 1 UNL111111 0.1284 10 C 5.7275 1.4944 0.9798 C.3 1 UNL111111 -0.2941 11 C 6.4498 -1.4815 -1.2339 C.3 1 UNL111111 -0.2711 12 C 4.1887 1.5514 0.9575 C.3 1 UNL111111 -0.2698 13 C 7.8629 -1.2319 -0.6556 C.3 1 UNL111111 -0.3355 14 C 3.5185 -0.7511 -2.0944 C.3 1 UNL111111 -0.2809 15 C 5.8176 -0.9120 1.6984 C.3 1 UNL111111 -0.4412 16 C 2.0873 1.0948 -0.3920 C.ar 1 UNL111111 -0.0519 17 C 2.0116 -0.9535 -1.9124 C.3 1 UNL111111 -0.2810 18 C 1.3608 0.1494 -1.1327 C.ar 1 UNL111111 0.0370 19 C 1.3987 2.0938 0.3028 C.ar 1 UNL111111 -0.1348 20 C -0.0349 0.1952 -1.1476 C.ar 1 UNL111111 -0.2414 21 C 0.0083 2.1601 0.2971 C.ar 1 UNL111111 -0.2177 22 C -0.6811 1.2000 -0.4336 C.ar 1 UNL111111 0.2282 23 C -2.8525 1.4062 0.4984 C.2 1 UNL111111 0.5926 24 C -4.2633 1.3114 0.0491 C.ar 1 UNL111111 -0.1216 25 C -4.9628 0.1110 -0.0396 C.ar 1 UNL111111 -0.0299 26 C -4.8954 2.5137 -0.2775 C.ar 1 UNL111111 -0.0931 27 C -6.2964 0.1031 -0.4454 C.ar 1 UNL111111 -0.1663 28 C -6.2265 2.5101 -0.6842 C.ar 1 UNL111111 -0.1525 29 C -6.9238 1.3059 -0.7667 C.ar 1 UNL111111 -0.1091 30 H 5.9175 0.5883 -1.5004 H 1 UNL111111 0.1366 31 H 3.8079 -1.0602 0.0311 H 1 UNL111111 0.1517 32 H 3.9323 1.7971 -1.1831 H 1 UNL111111 0.1466 33 H 8.1684 0.8903 -0.0733 H 1 UNL111111 0.1085 34 H 6.1443 2.2453 0.2852 H 1 UNL111111 0.1336 35 H 6.1004 1.7716 1.9839 H 1 UNL111111 0.1493 36 H 6.4703 -1.5992 -2.3265 H 1 UNL111111 0.1328 37 H 6.0095 -2.4059 -0.8268 H 1 UNL111111 0.1425 38 H 3.7764 0.9336 1.7780 H 1 UNL111111 0.1498 39 H 3.8723 2.5899 1.1680 H 1 UNL111111 0.1356 40 H 8.2332 -2.1248 -0.1262 H 1 UNL111111 0.1519 41 H 8.5864 -1.0112 -1.4518 H 1 UNL111111 0.1346 42 H 3.9880 -1.6814 -2.4607 H 1 UNL111111 0.1387 43 H 3.7170 0.0140 -2.8669 H 1 UNL111111 0.1413 44 H 6.3032 -0.6501 2.6495 H 1 UNL111111 0.1616 45 H 4.7380 -0.9392 1.8718 H 1 UNL111111 0.1432 46 H 6.1454 -1.9268 1.4493 H 1 UNL111111 0.1473 47 H 1.8255 -1.9179 -1.3893 H 1 UNL111111 0.1564 48 H 1.5279 -1.0571 -2.9060 H 1 UNL111111 0.1507 49 H 9.3214 -0.4703 1.4304 H 1 UNL111111 0.3089 50 H 1.9513 2.8466 0.8655 H 1 UNL111111 0.1558 51 H -0.6179 -0.5331 -1.7064 H 1 UNL111111 0.1735 52 H -0.5181 2.9307 0.8547 H 1 UNL111111 0.1776 53 H -4.3447 3.4546 -0.2129 H 1 UNL111111 0.1688 54 H -6.8644 -0.8252 -0.5191 H 1 UNL111111 0.1682 55 H -6.7216 3.4468 -0.9382 H 1 UNL111111 0.1622 56 H -7.9667 1.3019 -1.0851 H 1 UNL111111 0.1574 @BOND 1 48 17 1 2 43 14 1 3 42 14 1 4 36 11 1 5 14 17 1 6 14 7 1 7 17 47 1 8 17 18 1 9 51 20 1 10 30 6 1 11 41 13 1 12 11 37 1 13 11 6 1 14 11 13 1 15 32 8 1 16 20 18 ar 17 20 22 ar 18 18 16 ar 19 56 29 1 20 55 28 1 21 6 7 1 22 6 5 1 23 29 28 ar 24 29 27 ar 25 7 8 1 26 7 31 1 27 28 26 ar 28 13 40 1 29 13 9 1 30 3 22 1 31 3 23 1 32 54 27 1 33 27 25 ar 34 22 21 ar 35 16 8 1 36 16 19 ar 37 8 12 1 38 26 53 1 39 26 24 ar 40 33 9 1 41 25 24 ar 42 25 1 1 43 24 23 1 44 34 10 1 45 21 19 ar 46 21 52 1 47 19 50 1 48 9 5 1 49 9 2 1 50 23 4 2 51 5 10 1 52 5 15 1 53 12 10 1 54 12 39 1 55 12 38 1 56 10 35 1 57 49 2 1 58 46 15 1 59 15 45 1 60 15 44 1