@MOLECULE (11beta)-9-hydroxy-11-(nitrooxy)-17-oxoestra-1,3,5(10)-trien-3-yl acetate 51 54 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.4754 0.8766 1.9438 O.3 1 UNL1 -0.5476 2 O 0.9710 -1.6810 -0.4745 O.2 1 UNL1 -0.3074 3 O 5.6918 -0.2566 0.7364 O.2 1 UNL1 -0.4381 4 O -4.9519 -0.1663 -0.6850 O.3 1 UNL1 -0.4086 5 O 0.4629 -3.5092 -1.5094 O.2 1 UNL1 -0.2927 6 O 0.5348 -3.5550 0.6750 O.2 1 UNL1 -0.3796 7 O -7.0659 0.2045 -0.3200 O.2 1 UNL1 -0.4222 8 N 0.6250 -3.0419 -0.4145 N.pl3 1 UNL1 0.7177 9 C 2.6980 1.4098 0.1098 C.3 1 UNL1 -0.1391 10 C 3.4015 0.0319 -0.0408 C.3 1 UNL1 -0.0360 11 C 1.2535 1.2923 -0.3502 C.3 1 UNL1 -0.1727 12 C 0.5134 0.3459 0.6305 C.3 1 UNL1 0.2701 13 C 2.7700 -0.9482 0.9395 C.3 1 UNL1 -0.3177 14 C 1.2466 -1.0327 0.7680 C.3 1 UNL1 0.0190 15 C 3.6471 2.3904 -0.6026 C.3 1 UNL1 -0.2664 16 C 0.5079 2.6255 -0.3800 C.3 1 UNL1 -0.2728 17 C 4.8531 0.4330 0.2329 C.2 1 UNL1 0.4606 18 C 5.0516 1.8651 -0.2332 C.3 1 UNL1 -0.3883 19 C -0.9478 0.2197 0.2724 C.ar 1 UNL1 -0.0963 20 C 3.4118 -0.5327 -1.4643 C.3 1 UNL1 -0.4488 21 C -0.8540 2.4012 -1.0452 C.3 1 UNL1 -0.2884 22 C -1.5767 1.2068 -0.4995 C.ar 1 UNL1 0.0810 23 C -1.6922 -0.8507 0.7765 C.ar 1 UNL1 -0.0847 24 C -2.9376 1.0915 -0.7968 C.ar 1 UNL1 -0.2741 25 C -3.0463 -0.9808 0.4889 C.ar 1 UNL1 -0.2409 26 C -3.6426 -0.0001 -0.3010 C.ar 1 UNL1 0.2521 27 C -5.9544 0.3839 0.0906 C.2 1 UNL1 0.6204 28 C -5.5559 1.1191 1.3210 C.3 1 UNL1 -0.5489 29 H 1.3492 1.2259 2.2179 H 1 UNL1 0.3146 30 H 2.7027 1.6985 1.1953 H 1 UNL1 0.1318 31 H 1.2184 0.8374 -1.3733 H 1 UNL1 0.1717 32 H 3.0119 -0.6661 1.9841 H 1 UNL1 0.1598 33 H 3.2167 -1.9579 0.8133 H 1 UNL1 0.1774 34 H 0.8057 -1.5838 1.6356 H 1 UNL1 0.1750 35 H 3.4950 3.4280 -0.2700 H 1 UNL1 0.1433 36 H 3.4865 2.3876 -1.6929 H 1 UNL1 0.1485 37 H 1.0850 3.3901 -0.9295 H 1 UNL1 0.1417 38 H 0.3721 3.0185 0.6474 H 1 UNL1 0.1558 39 H 5.5218 2.4677 0.5639 H 1 UNL1 0.1726 40 H 5.7517 1.9049 -1.0850 H 1 UNL1 0.1732 41 H 2.4045 -0.7816 -1.8235 H 1 UNL1 0.1723 42 H 4.0018 -1.4582 -1.5136 H 1 UNL1 0.1615 43 H 3.8392 0.1704 -2.1880 H 1 UNL1 0.1484 44 H -0.7206 2.2710 -2.1428 H 1 UNL1 0.1620 45 H -1.4773 3.3131 -0.9295 H 1 UNL1 0.1566 46 H -1.2167 -1.5982 1.4155 H 1 UNL1 0.1628 47 H -3.4420 1.8298 -1.4152 H 1 UNL1 0.1744 48 H -3.6243 -1.8258 0.8543 H 1 UNL1 0.1780 49 H -5.0082 0.4741 2.0268 H 1 UNL1 0.1903 50 H -6.4404 1.5086 1.8520 H 1 UNL1 0.1908 51 H -4.9033 1.9773 1.0957 H 1 UNL1 0.1878 @BOND 1 43 20 1 2 44 21 1 3 41 20 1 4 36 15 1 5 42 20 1 6 5 8 2 7 20 10 1 8 47 24 1 9 31 11 1 10 40 18 1 11 21 45 1 12 21 22 1 13 21 16 1 14 37 16 1 15 24 22 ar 16 24 26 ar 17 4 26 1 18 4 27 1 19 15 35 1 20 15 18 1 21 15 9 1 22 22 19 ar 23 2 8 1 24 2 14 1 25 8 6 2 26 16 11 1 27 16 38 1 28 11 9 1 29 11 12 1 30 7 27 2 31 26 25 ar 32 18 17 1 33 18 39 1 34 10 9 1 35 10 17 1 36 10 13 1 37 27 28 1 38 9 30 1 39 17 3 2 40 19 12 1 41 19 23 ar 42 25 23 ar 43 25 48 1 44 12 14 1 45 12 1 1 46 14 13 1 47 14 34 1 48 23 46 1 49 33 13 1 50 13 32 1 51 51 28 1 52 28 50 1 53 28 49 1 54 1 29 1