@MOLECULE (17beta)-1-(~77~br)bromoestra-1,3,5(10)-triene-3,17-diol 44 47 0 0 0 SMALL GASTEIGER @ATOM 1 BR -2.1228 -2.1978 0.4308 Br 1 UNL1111111111 -0.0645 2 O 5.2706 -1.1462 -0.8528 O.3 1 UNL1111111111 -0.5575 3 O -5.0582 1.9045 -0.8297 O.3 1 UNL1111111111 -0.4634 4 C 3.0593 -0.3184 -0.4473 C.3 1 UNL1111111111 0.0531 5 C 2.5263 0.6409 0.6625 C.3 1 UNL1111111111 -0.1499 6 C 1.2034 1.2461 0.2039 C.3 1 UNL1111111111 -0.1169 7 C 0.1851 0.0665 0.1802 C.3 1 UNL1111111111 -0.1066 8 C 4.4204 -0.7133 0.1873 C.3 1 UNL1111111111 0.1293 9 C 2.0490 -1.4554 -0.6284 C.3 1 UNL1111111111 -0.2901 10 C 3.7293 1.5452 0.9665 C.3 1 UNL1111111111 -0.2712 11 C 0.6511 -0.8847 -0.9463 C.3 1 UNL1111111111 -0.2715 12 C 4.9439 0.5906 0.8507 C.3 1 UNL1111111111 -0.3360 13 C 0.6721 2.3720 1.0841 C.3 1 UNL1111111111 -0.2781 14 C 3.3275 0.3588 -1.7955 C.3 1 UNL1111111111 -0.4429 15 C -1.2360 0.5340 0.0285 C.ar 1 UNL1111111111 -0.0985 16 C -0.5390 2.9649 0.3541 C.3 1 UNL1111111111 -0.2829 17 C -1.5455 1.9103 0.0008 C.ar 1 UNL1111111111 0.0872 18 C -2.3096 -0.3541 -0.0283 C.ar 1 UNL1111111111 0.0423 19 C -2.8329 2.3471 -0.3018 C.ar 1 UNL1111111111 -0.2886 20 C -3.6099 0.0386 -0.3255 C.ar 1 UNL1111111111 -0.3361 21 C -3.8408 1.4020 -0.5019 C.ar 1 UNL1111111111 0.3038 22 H 2.3280 0.0413 1.5880 H 1 UNL1111111111 0.1388 23 H 1.3228 1.6502 -0.8324 H 1 UNL1111111111 0.1507 24 H 0.2560 -0.4758 1.1591 H 1 UNL1111111111 0.1530 25 H 4.3210 -1.5426 0.9142 H 1 UNL1111111111 0.1101 26 H 2.0001 -2.0842 0.2787 H 1 UNL1111111111 0.1377 27 H 2.3761 -2.1286 -1.4429 H 1 UNL1111111111 0.1502 28 H 3.6610 2.0017 1.9640 H 1 UNL1111111111 0.1335 29 H 3.8023 2.3753 0.2465 H 1 UNL1111111111 0.1411 30 H 0.6653 -0.3421 -1.9099 H 1 UNL1111111111 0.1447 31 H -0.0472 -1.7189 -1.1068 H 1 UNL1111111111 0.1457 32 H 5.7369 1.0381 0.2303 H 1 UNL1111111111 0.1515 33 H 5.3861 0.3876 1.8351 H 1 UNL1111111111 0.1351 34 H 1.4436 3.1434 1.2528 H 1 UNL1111111111 0.1407 35 H 0.3870 1.9984 2.0840 H 1 UNL1111111111 0.1458 36 H 3.7865 -0.3562 -2.4939 H 1 UNL1111111111 0.1629 37 H 2.4146 0.7385 -2.2624 H 1 UNL1111111111 0.1402 38 H 4.0293 1.1935 -1.6983 H 1 UNL1111111111 0.1462 39 H -0.2084 3.4902 -0.5679 H 1 UNL1111111111 0.1593 40 H -1.0124 3.7457 0.9856 H 1 UNL1111111111 0.1550 41 H 6.1586 -1.3500 -0.5093 H 1 UNL1111111111 0.3094 42 H -3.0719 3.4060 -0.3712 H 1 UNL1111111111 0.1814 43 H -4.4239 -0.6751 -0.4060 H 1 UNL1111111111 0.1777 44 H -5.7353 1.1932 -0.9466 H 1 UNL1111111111 0.3282 @BOND 1 1 18 1 2 2 8 1 3 2 41 1 4 3 21 1 5 3 44 1 6 4 5 1 7 4 8 1 8 4 9 1 9 4 14 1 10 5 6 1 11 5 10 1 12 5 22 1 13 6 7 1 14 6 13 1 15 6 23 1 16 7 11 1 17 7 15 1 18 7 24 1 19 8 12 1 20 8 25 1 21 9 11 1 22 9 26 1 23 9 27 1 24 10 12 1 25 10 28 1 26 10 29 1 27 11 30 1 28 11 31 1 29 12 32 1 30 12 33 1 31 13 16 1 32 13 34 1 33 13 35 1 34 14 36 1 35 14 37 1 36 14 38 1 37 15 17 ar 38 15 18 ar 39 16 17 1 40 16 39 1 41 16 40 1 42 17 19 ar 43 18 20 ar 44 19 21 ar 45 19 42 1 46 20 21 ar 47 20 43 1