70604100 -OEChem-05042412023D 43 44 0 0 0 0 0 0 0999 V2000 2.0183 -2.1790 -0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7297 1.5686 -0.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0936 -0.3541 0.9738 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6989 3.0182 -0.6486 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4334 -1.2106 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9817 -1.4691 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9073 0.1210 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9926 -1.0293 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6263 -2.1476 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7067 -1.9468 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3516 -1.2682 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2823 -2.3865 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3650 0.3824 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 -1.1336 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7043 0.9718 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 0.1424 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1277 -1.3569 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4859 1.1950 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0251 -0.3042 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0931 1.9552 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6408 2.0690 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3358 3.2808 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5838 2.0814 1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5862 -1.2261 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 -2.0345 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3187 0.9452 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7805 0.1199 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2574 -0.5023 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3878 -2.4932 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 -0.9342 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 -2.9147 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 0.3397 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -2.3496 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 2.1823 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9722 -0.5093 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7549 1.1913 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2912 2.0543 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6682 4.0511 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1243 3.2023 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3711 3.6070 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8041 3.1187 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 1.6089 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5117 1.5660 1.0974 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 13 1 0 0 0 0 2 20 1 0 0 0 0 3 13 2 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 70604100 > 0.8 > 1 33 4 9 145 37 120 132 72 103 64 152 55 137 73 116 123 14 42 115 8 114 76 112 43 101 138 74 119 81 22 3 100 106 129 11 109 154 24 130 158 6 96 57 59 2 13 18 26 23 20 89 79 128 50 63 36 121 88 117 127 140 142 70 151 113 15 104 48 125 133 44 66 28 5 77 45 21 34 25 35 75 12 131 10 135 46 126 71 80 69 39 93 118 17 149 157 52 159 160 99 139 19 29 105 108 90 62 56 110 65 30 61 136 94 156 91 150 134 40 31 102 146 38 16 144 153 32 47 84 54 49 143 111 67 60 87 147 68 95 97 53 124 148 7 122 155 107 41 51 82 92 141 86 98 78 27 83 58 85 > 30 1 -0.17 10 0.08 11 -0.15 12 -0.15 13 0.66 14 0.08 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 0.28 21 0.42 23 0.06 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 5 0.14 6 -0.14 7 0.06 8 -0.15 9 -0.15 > 8 > 5 1 1 acceptor 1 3 acceptor 1 4 acceptor 6 14 15 16 17 18 19 rings 6 6 8 9 10 11 12 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0435554400000001 > 62.6382 > 25.373 > 10498660 4 17631743797847222762 10554248 39 17774440482051495399 10740516 88 12614128944334141120 12403259 118 18115313413340904183 12633257 1 16153990274142408902 12895836 83 18202280338186571007 13167372 99 18408040688891597619 13782708 43 10447932750061355121 14123256 34 8574713511656005073 14251764 30 9079113354301745533 14428016 30 18114457886516834005 14739800 52 17823693063127106377 14931854 50 17703518743886860040 15238133 3 17967823790320649756 15519825 34 16443924889523081417 17134984 74 13110952111605952525 18335252 114 18271803458747655838 193927 3 11097842000308557146 19427546 20 17916019251880161839 19784866 240 9367353643064059131 20058555 10 18411139100428597689 20157964 124 18342460300731460351 20281389 69 18334579044654618179 20398071 356 9079110077584706921 20511986 3 18130780200954885570 20715895 44 18411700954521007273 21033648 29 17968105205062504771 21095086 4 9727344767037734069 21196832 93 10951757625536076236 21298829 104 18412263939119724637 21304253 335 18335146405286128342 21585482 111 18333732407585084556 21682296 61 9439394745208253253 22765269 38 18413670210201217051 23522609 53 9077990894632877047 23559900 14 17417543449521331662 270888 7 18411699906575393292 2748736 6 18412538799978408369 2838139 119 18410570678364256671 2916195 48 18333454227443680467 312425 54 16877943845174541683 33382 64 9439394736127558951 3472631 163 18130793420769108358 3862424 121 11964214179480663560 465052 167 10881406425898467626 474113 269 11458714950193604201 5104073 3 17967530198709045082 54039377 194 10665218247234497128 57724786 102 17750519658155524860 59682541 52 16486708986903505796 60123966 16 18058456417402020934 6327066 14 18343299288211468085 636775 8 8286210487292245888 7970288 3 8430326722643724088 8863177 126 9006474114597201733 > 449.85 19.41 3.4 1.06 18.2 1.79 -0.08 23.49 -1.59 0.63 0.77 -0.24 -0.08 1.32 > 944.983 > 253.5 > 2 5 10 $$$$