49789815 -OEChem-05042420293D 45 47 0 0 0 0 0 0 0999 V2000 -6.9905 0.1923 2.4719 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1362 -1.4772 -1.6347 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -2.0322 0.7059 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2266 -0.1809 0.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 2.7112 -0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 2.4886 -0.4973 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 0.4593 0.0856 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 2.1224 -0.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 0.8329 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7689 0.0580 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4747 1.4811 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 0.3793 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1038 0.2842 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0170 -1.0715 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 1.6137 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 -0.9587 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6881 0.4490 1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9366 1.3706 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1844 -1.8102 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0418 -1.1152 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8747 -0.0289 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8555 -0.2894 1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3221 1.2141 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1038 -1.4190 0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3181 -0.9466 -2.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 -2.8481 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7248 -1.4786 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 -0.6140 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 -0.3859 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 3.4469 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4986 1.3273 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5894 2.3646 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3843 -2.6918 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4122 -2.1048 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9671 2.0636 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0091 -2.0042 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2770 -1.2740 -3.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5151 -1.3271 -3.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2680 0.1466 -2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9453 -2.2614 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 -3.3154 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8178 -3.6357 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4349 -1.7813 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4365 -2.2190 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8179 -1.4176 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 16 1 0 0 0 0 3 26 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 17 31 1 0 0 0 0 18 23 2 0 0 0 0 18 32 1 0 0 0 0 19 24 2 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 49789815 > 0.8 > 1 61 69 58 85 38 72 21 48 25 84 24 45 90 83 16 46 92 30 59 34 23 70 91 8 2 73 102 88 40 99 22 66 95 80 100 56 5 28 4 82 81 68 43 13 94 89 97 62 33 31 29 53 35 37 52 87 7 32 75 15 64 60 9 42 3 63 18 51 20 93 101 55 12 17 86 19 26 44 54 41 74 27 6 47 96 39 50 10 76 65 14 71 67 57 11 77 79 49 78 98 36 > 36 1 -0.18 10 0.05 11 -0.24 12 -0.15 13 0.12 14 0.08 15 0.71 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.18 23 -0.15 24 -0.15 25 0.28 26 0.28 27 0.28 28 0.15 29 0.37 3 -0.36 30 0.27 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 5 -0.57 6 0.3 7 -0.55 8 -0.71 9 0.23 > 7 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 6 8 9 11 12 rings 6 10 14 17 19 22 24 rings 6 13 16 18 20 21 23 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 02F7BB7700000001 > 101.6416 > 50.749 > 10 15 13758354479804862778 10299344 5 18342744034876351426 10305334 12 18343305886210598087 11089746 13 9223231832005681947 11524674 6 16630807724843206983 11963148 33 18334286553409612266 12107183 9 18341624681439269289 12166972 35 17312824888032928236 12236239 1 18202005468647931209 12422481 6 18129675093301045527 12553582 1 18338221743493273237 12596602 18 17346318240680396218 12633257 1 16917066702732584777 13402501 40 18113623412429463947 13668630 136 16877664569321104928 13673619 4 16588312726375960753 13685833 64 17968101949382368657 14840074 17 18341612646101732999 14849402 71 18058164102603575616 15348495 7 15769486638276874978 15461852 350 13695873631997482226 15537594 2 18343581841283278071 16110190 28 18272092707963442095 17492 89 18118681020479227850 17780758 139 17846779611675366465 17857418 61 18410009957567485409 1813 80 18041573494062414549 18681886 176 18408598163969959712 20028762 73 18343298180970353006 21150785 3 13912327897493255856 21197605 99 18338239366372453474 21267235 1 18335144168352082048 21315763 178 18343302595489370493 21403212 168 18272941488839491609 21521721 280 18271526502973502008 21623969 137 18259993677489750083 23516275 137 17702132251293023134 23522609 53 18123501437800183385 23559900 14 18116149055205645945 312425 54 17704065222656161610 351380 3 18411416232559583310 3737641 26 18270964531650352422 44880568 143 15285352887102736502 46194498 28 16371007463774230884 463206 1 18338797943447410310 5104073 3 18338791205139816752 6009941 240 17676205724581774365 6431902 208 18334290967996889675 6691757 9 17203615904837809999 9953998 17 17632571660966528602 999808 66 17895202112326293083 > 519.1 19.52 2.47 1.5 10.58 0.03 -0.46 -7.35 8.27 0.89 -0.58 -3.44 -0.43 -1.52 > 1115.565 > 288.6 > 2 5 10 $$$$