@MOLECULE 17-bromo-19-norpregna-1,3,5(10)-trien-20-yn-3-ol 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 BR -3.5576 0.3733 1.2392 Br 1 UNL111111 -0.1599 2 O 6.9916 0.4433 -0.0810 O.3 1 UNL111111 -0.4764 3 C -1.3766 0.1752 -0.7532 C.3 1 UNL111111 0.0694 4 C -0.7054 -0.9778 0.0428 C.3 1 UNL111111 -0.1447 5 C 0.8025 -0.9751 -0.1958 C.3 1 UNL111111 -0.1139 6 C 1.3670 0.3605 0.3592 C.3 1 UNL111111 -0.1089 7 C -2.8872 -0.1719 -0.5687 C.3 1 UNL111111 0.1047 8 C -0.8571 1.5042 -0.2024 C.3 1 UNL111111 -0.2937 9 C -1.4997 -2.2268 -0.3688 C.3 1 UNL111111 -0.2766 10 C 0.6780 1.5620 -0.3228 C.3 1 UNL111111 -0.2704 11 C -2.9319 -1.7171 -0.6539 C.3 1 UNL111111 -0.2866 12 C 1.4977 -2.1329 0.5260 C.3 1 UNL111111 -0.2784 13 C -1.0999 0.1143 -2.2666 C.3 1 UNL111111 -0.4605 14 C 2.8661 0.3924 0.2176 C.ar 1 UNL111111 -0.0978 15 C 2.9724 -2.1555 0.1163 C.3 1 UNL111111 -0.2862 16 C 3.6079 -0.7973 0.1271 C.ar 1 UNL111111 0.0741 17 C -3.7768 0.4847 -1.4676 C.1 1 UNL111111 -0.1178 18 C 3.5423 1.6145 0.2335 C.ar 1 UNL111111 -0.0907 19 C 4.9983 -0.7527 0.0248 C.ar 1 UNL111111 -0.2882 20 C 4.9289 1.6837 0.1329 C.ar 1 UNL111111 -0.3198 21 C 5.6365 0.4871 0.0255 C.ar 1 UNL111111 0.2947 22 C -4.5427 1.0471 -2.2191 C.1 1 UNL111111 -0.1634 23 H -0.8736 -0.8089 1.1376 H 1 UNL111111 0.1529 24 H 1.0213 -1.0460 -1.2867 H 1 UNL111111 0.1477 25 H 1.1344 0.4086 1.4566 H 1 UNL111111 0.1506 26 H -1.1373 1.6408 0.8589 H 1 UNL111111 0.1543 27 H -1.3134 2.3539 -0.7427 H 1 UNL111111 0.1469 28 H -1.4947 -2.9887 0.4260 H 1 UNL111111 0.1425 29 H -1.0627 -2.7037 -1.2609 H 1 UNL111111 0.1427 30 H 0.9801 1.6105 -1.3850 H 1 UNL111111 0.1450 31 H 1.0281 2.5072 0.1350 H 1 UNL111111 0.1382 32 H -3.2677 -2.0285 -1.6605 H 1 UNL111111 0.1534 33 H -3.6629 -2.1621 0.0403 H 1 UNL111111 0.1601 34 H 1.0166 -3.0955 0.2761 H 1 UNL111111 0.1390 35 H 1.4013 -2.0208 1.6221 H 1 UNL111111 0.1449 36 H -0.0293 0.1979 -2.4878 H 1 UNL111111 0.1583 37 H -1.4451 -0.8235 -2.7134 H 1 UNL111111 0.1496 38 H -1.6017 0.9366 -2.7904 H 1 UNL111111 0.1531 39 H 3.0707 -2.5864 -0.9047 H 1 UNL111111 0.1558 40 H 3.5333 -2.8442 0.7826 H 1 UNL111111 0.1540 41 H 2.9826 2.5457 0.3318 H 1 UNL111111 0.1519 42 H 5.5914 -1.6600 -0.0524 H 1 UNL111111 0.1755 43 H 5.4375 2.6399 0.1415 H 1 UNL111111 0.1596 44 H -5.1945 1.5249 -2.8561 H 1 UNL111111 0.1898 45 H 7.3949 1.3434 -0.0679 H 1 UNL111111 0.3255 @BOND 1 44 22 1 2 38 13 1 3 37 13 1 4 36 13 1 5 13 3 1 6 22 17 3 7 32 11 1 8 17 7 1 9 30 10 1 10 24 5 1 11 29 9 1 12 39 15 1 13 3 7 1 14 3 8 1 15 3 4 1 16 27 8 1 17 11 7 1 18 11 9 1 19 11 33 1 20 7 1 1 21 9 4 1 22 9 28 1 23 10 8 1 24 10 31 1 25 10 6 1 26 8 26 1 27 5 4 1 28 5 6 1 29 5 12 1 30 2 45 1 31 2 21 1 32 42 19 1 33 19 21 ar 34 19 16 ar 35 21 20 ar 36 4 23 1 37 15 16 1 38 15 12 1 39 15 40 1 40 16 14 ar 41 20 43 1 42 20 18 ar 43 14 18 ar 44 14 6 1 45 18 41 1 46 34 12 1 47 6 25 1 48 12 35 1