@MOLECULE (17beta)-2-iodoestra-1(10),2,4-triene-3,17-diol 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 I -3.9702 -0.9857 0.0542 I 1 UNL111111 -0.0097 2 O 6.0684 -2.1754 -0.5564 O.3 1 UNL111111 -0.5569 3 O -3.6507 2.3745 -0.6171 O.3 1 UNL111111 -0.4594 4 C 4.0582 -0.9435 -0.1319 C.3 1 UNL111111 0.0539 5 C 3.8488 0.4634 0.5011 C.3 1 UNL111111 -0.1519 6 C 2.5198 1.0514 0.0393 C.3 1 UNL111111 -0.1103 7 C 1.3950 0.1417 0.6055 C.3 1 UNL111111 -0.1100 8 C 5.5079 -1.2410 0.3404 C.3 1 UNL111111 0.1286 9 C 2.9786 -1.8712 0.4311 C.3 1 UNL111111 -0.2907 10 C 5.1496 1.2111 0.1697 C.3 1 UNL111111 -0.2718 11 C 1.5789 -1.3111 0.1157 C.3 1 UNL111111 -0.2702 12 C 6.2447 0.1234 0.2720 C.3 1 UNL111111 -0.3354 13 C 2.3032 2.4770 0.5544 C.3 1 UNL111111 -0.2802 14 C 4.0266 -0.9584 -1.6625 C.3 1 UNL111111 -0.4418 15 C 0.0420 0.7055 0.2593 C.ar 1 UNL111111 -0.0807 16 C 1.0238 3.0381 -0.0718 C.3 1 UNL111111 -0.2801 17 C -0.1208 2.0717 -0.0336 C.ar 1 UNL111111 0.0781 18 C -1.0799 -0.1202 0.2851 C.ar 1 UNL111111 -0.1101 19 C -1.3858 2.5724 -0.3214 C.ar 1 UNL111111 -0.2760 20 C -2.3532 0.3722 -0.0031 C.ar 1 UNL111111 -0.2267 21 C -2.5013 1.7242 -0.3109 C.ar 1 UNL111111 0.2871 22 H 3.8049 0.3486 1.6145 H 1 UNL111111 0.1374 23 H 2.4688 1.0562 -1.0745 H 1 UNL111111 0.1514 24 H 1.4771 0.1411 1.7249 H 1 UNL111111 0.1488 25 H 5.5368 -1.6826 1.3553 H 1 UNL111111 0.1090 26 H 3.0997 -1.9937 1.5223 H 1 UNL111111 0.1344 27 H 3.0848 -2.8846 -0.0002 H 1 UNL111111 0.1497 28 H 5.3346 2.0437 0.8631 H 1 UNL111111 0.1332 29 H 5.1135 1.6471 -0.8416 H 1 UNL111111 0.1424 30 H 1.3901 -1.3601 -0.9736 H 1 UNL111111 0.1487 31 H 0.8239 -1.9687 0.5866 H 1 UNL111111 0.1348 32 H 6.9083 0.1511 -0.6078 H 1 UNL111111 0.1524 33 H 6.8801 0.2786 1.1543 H 1 UNL111111 0.1353 34 H 3.1666 3.1184 0.3013 H 1 UNL111111 0.1396 35 H 2.2321 2.4857 1.6577 H 1 UNL111111 0.1429 36 H 4.2512 -1.9670 -2.0386 H 1 UNL111111 0.1622 37 H 3.0529 -0.6626 -2.0633 H 1 UNL111111 0.1426 38 H 4.7841 -0.2912 -2.0875 H 1 UNL111111 0.1475 39 H 1.2180 3.3178 -1.1317 H 1 UNL111111 0.1593 40 H 0.7434 3.9844 0.4369 H 1 UNL111111 0.1546 41 H 7.0000 -2.3526 -0.3313 H 1 UNL111111 0.3095 42 H -0.9498 -1.1753 0.5418 H 1 UNL111111 0.1670 43 H -1.5364 3.6254 -0.5580 H 1 UNL111111 0.1827 44 H -4.4530 1.8013 -0.6195 H 1 UNL111111 0.3292 @BOND 1 38 14 1 2 37 14 1 3 36 14 1 4 14 4 1 5 39 16 1 6 23 6 1 7 30 11 1 8 29 10 1 9 44 3 1 10 3 21 1 11 32 12 1 12 43 19 1 13 2 41 1 14 2 8 1 15 19 21 ar 16 19 17 ar 17 21 20 ar 18 4 8 1 19 4 9 1 20 4 5 1 21 16 17 1 22 16 40 1 23 16 13 1 24 17 15 ar 25 20 1 1 26 20 18 ar 27 27 9 1 28 6 5 1 29 6 13 1 30 6 7 1 31 11 9 1 32 11 31 1 33 11 7 1 34 10 12 1 35 10 5 1 36 10 28 1 37 15 18 ar 38 15 7 1 39 12 8 1 40 12 33 1 41 18 42 1 42 34 13 1 43 8 25 1 44 9 26 1 45 5 22 1 46 13 35 1 47 7 24 1