73823787 -OEChem-05102416533D 43 45 0 1 0 0 0 0 0999 V2000 2.5103 2.0743 1.3401 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5896 -2.3746 0.3162 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 2.1307 0.3786 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2172 -2.0958 -1.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4705 -2.0888 0.4926 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9761 -1.5226 1.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6651 -0.2841 0.1309 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4886 0.0441 -0.2733 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 2.2109 -1.9373 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8490 0.9172 0.1162 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6830 0.0144 0.5911 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6587 -1.1678 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 -0.2813 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1312 2.1978 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 0.8577 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3837 1.1178 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 0.9089 -1.2831 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2259 0.9569 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 -1.5799 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7195 0.2595 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2044 -0.9632 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3292 0.8832 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 -1.5619 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4238 0.2847 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9086 -0.9379 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 1.3325 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 0.0799 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -0.7520 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7985 2.7038 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0314 2.8378 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 0.2819 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4422 1.7730 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7434 1.1605 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6557 0.0494 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 2.0946 -2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 2.6042 -2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1892 2.9139 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7394 -1.4612 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9705 1.8382 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6252 -2.9657 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6720 -2.5145 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8906 0.7813 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2709 -0.9546 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 19 1 0 0 0 0 4 40 1 0 0 0 0 5 19 2 0 0 0 0 6 25 1 0 0 0 0 6 43 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 M CHG 1 9 1 M END > 73823787 > 0.8 > 1 9 93 36 60 76 38 59 85 27 58 94 78 7 24 89 35 84 57 55 53 86 48 40 92 49 43 77 80 22 69 62 18 91 30 23 63 68 67 6 82 75 16 83 74 61 3 11 2 64 29 54 51 47 32 34 65 4 73 10 52 70 50 71 31 79 37 90 87 19 14 15 13 17 26 33 81 20 39 25 21 8 46 42 45 44 88 28 66 41 72 5 12 56 > 35 1 -0.45 10 0.44 11 0.28 12 0.58 13 0.12 14 0.37 15 -0.28 16 0.57 17 0.71 18 0.14 19 0.71 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 28 0.37 3 -0.57 35 0.45 36 0.45 37 0.45 38 0.15 39 0.15 4 -0.65 40 0.5 41 0.15 42 0.15 43 0.45 5 -0.57 6 -0.53 7 -0.39 8 -0.65 9 -0.85 > 5.6 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 19 anion 4 7 10 11 12 rings 6 1 7 10 13 14 15 rings 6 20 21 22 23 24 25 rings > 25 > 0 > 3 > 0 > 0 > 0 > 1 > 8 > 0466762B00000001 > 67.1267 > 61.209 > 11089746 13 10809340048989840876 11552529 35 17273120526695358359 11578080 2 16628537345544642730 12107183 9 17626681396967267667 12166972 35 17967254183231710380 12236239 1 17275388724446103504 12596602 18 17989213672542928243 12616971 3 17704065200954387205 12730499 353 18411982498992739216 12916748 109 17821728334315915972 13073987 5 18343018861702935680 13402501 40 18334298690765008011 13782708 43 17968657112592074930 1420 363 17967816059078914195 14341114 176 18272938223825725697 14350574 20 18410294705124646316 14849402 71 17986950941748071616 15142383 8 16630812079707994537 15183329 4 17989205949405655063 15238133 3 14764351560874245379 15250474 111 17560504205457421143 15510800 12 17387987610873326427 15537594 2 18060134366524030183 15799311 1 18129956674892686335 15880784 105 18342460365788596091 17349148 13 16370730309471289773 17844677 252 18410857624876542853 1813 80 17676205797369307045 18222031 100 16587742040331533660 18335252 98 18261117404232655498 18608769 82 18337109089745593514 20645477 70 18343302531676901286 21150785 3 16805613564253872742 21267235 1 18272656706479636318 21623969 137 18411423916330221322 22393880 68 18042956593331582092 22950370 63 18202283615135737689 2303208 19 18261115153627496895 23522609 53 18197527127555203089 23559900 14 18334284392924439413 34797466 226 17022910081025296172 3737641 26 18341053995463503951 4073 2 18264209282348419139 4093350 32 16343427306294241440 4325135 7 18335139825296211717 46194498 28 18186519938704317852 5104073 3 18271237231919038256 5281201 14 18334290946933698636 5312625 73 18410571807988121468 7495541 125 18341889697451934888 > 474.05 16.44 2.43 1.2 8.57 0.21 -0.24 5.03 2.32 -2.01 -0.03 1.17 -0.26 1.22 > 1002.56 > 266.9 > 2 5 10 $$$$