59026380 -OEChem-03292400583D 51 54 0 0 0 0 0 0 0999 V2000 -2.7575 -2.0435 -0.7241 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9990 -1.0231 0.5633 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -4.8496 -0.5815 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7982 3.1641 1.1118 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9942 -0.8870 1.6284 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 3.9783 0.9441 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9868 -0.4462 0.8366 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6557 1.3762 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5497 2.2092 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6742 1.7893 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7862 1.8970 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8811 0.8125 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 1.2161 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 0.0496 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 -0.7604 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 1.9587 -2.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9420 0.2224 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8936 -0.2494 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8926 1.0692 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 3.4986 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0277 0.9819 -2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 1.5554 -2.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 -0.5137 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 0.2308 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 -2.7041 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 -4.1882 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3058 -1.6779 2.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1045 -0.4212 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 -6.2449 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 1.1037 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 -0.3326 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 2.4029 -2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7412 1.5166 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 4.2037 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 0.6705 -2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 1.6860 -3.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 -0.8087 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 0.7018 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0177 -2.5391 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8115 -2.3441 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3758 -4.5937 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 -4.3512 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8237 -2.5831 2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9459 -1.0841 3.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 -1.9434 3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8503 -0.1427 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5162 0.4176 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8931 -1.1783 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 -6.7009 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 -6.7006 -1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9953 -6.4305 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 18 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 20 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 20 2 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 19 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 16 22 1 0 0 0 0 16 32 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 25 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 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 59026380 > 0.8 > 4 138 74 57 122 17 61 110 111 58 134 131 109 118 19 64 103 88 42 75 112 35 69 29 70 84 59 46 106 48 51 121 85 63 12 9 97 104 47 77 52 119 41 137 53 139 78 13 100 30 101 114 16 140 126 49 82 32 98 125 38 66 115 96 15 128 50 123 102 60 72 27 36 26 89 95 37 65 83 39 91 45 136 18 71 73 68 62 129 92 105 20 99 31 44 94 107 43 90 34 24 23 93 7 135 80 40 14 21 1 113 116 3 54 11 5 79 8 120 87 76 132 133 56 108 55 127 33 124 2 28 130 25 81 86 22 10 117 67 6 > 35 1 -0.36 11 0.31 12 0.05 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.05 18 0.08 19 -0.15 2 -0.36 20 0.16 21 -0.15 22 -0.15 23 -0.3 24 0.14 25 0.28 26 0.28 27 0.26 28 0.28 29 0.28 3 -0.56 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.31 5 0.31 6 -0.31 7 -0.71 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 acceptor 5 5 7 17 23 24 rings 6 10 12 13 16 21 22 rings 6 4 6 8 9 11 20 rings 6 8 11 14 15 18 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0384ABCC00000004 > 103.303 > 40.634 > 10319926 262 17986954042930080144 1100329 8 18268151053467683475 12236239 1 18113626680857656956 12422481 6 17973721372923155994 12553582 1 18199484314439978277 12633257 1 17775003522230852272 12788726 201 18267045966429421581 12839892 36 18338521824584970793 13004483 165 18408601482867050801 13140716 1 18055358186997854197 13583140 156 17630867336703483784 13726171 33 17622763067658704293 13994607 96 11527655453302129605 14705955 166 17346322557386546056 14950920 106 18197472088461363416 15320294 125 18260822700825764614 15403338 16 17313093125657091371 16728300 4 18041552547406892939 17818456 19 18410292549336329078 1813 80 17676777470321983884 19319366 153 17393627082197187709 20511986 3 18113613508583343916 20554085 129 17770206173085597265 20642791 105 18336267839061005205 20775530 9 17903346353603788726 21033648 29 16845290480376511496 21133410 171 16834835503533962630 21814621 53 15409243697273978895 22956985 138 17975995171744791727 229767 44 18337940196067394362 23559900 14 17700436696956902268 3380486 77 18268446770661767509 3882209 13 17338123726574700934 4394409 98 18336250289797481167 46194498 28 14924231572650136038 463206 1 18191586560745528866 5171179 24 16679493768977543157 5309563 4 16397194807355148623 602551 16 18271812302639420324 7970288 3 17385719158721789482 9896288 288 18199193875523713953 > 559.27 11.05 5.93 1.94 6.48 10.36 0.26 2.73 -7.07 -4.41 0.93 2.63 -0.33 -3.3 > 1226.152 > 306.2 > 2 5 10 $$$$