88899251 -OEChem-10111920173D 36 38 0 1 0 0 0 0 0999 V2000 0.6129 0.6440 -0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 -1.0928 1.9521 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5854 -2.0400 0.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 2.5783 -0.6962 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7852 2.1449 1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8561 -1.3839 -1.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6729 0.6873 0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 -1.6141 0.6285 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1631 -0.5610 -0.3969 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7354 -1.9904 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 -0.7703 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 -0.2273 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9695 0.4548 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9648 -0.8596 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 1.5806 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5852 -0.9642 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 0.8165 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 0.2624 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1486 1.4826 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4006 1.1233 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9407 -0.6575 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3483 0.3864 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -2.5092 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0063 -0.9510 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 -2.6584 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 -2.5147 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 2.5307 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2663 -1.7790 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3153 1.3907 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4154 -1.7942 2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8364 0.1937 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5488 -1.9092 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3343 3.3350 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9961 2.5404 1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3922 -2.0623 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1778 0.0746 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 30 1 0 0 0 0 3 14 1 0 0 0 0 3 32 1 0 0 0 0 4 19 1 0 0 0 0 4 33 1 0 0 0 0 5 20 1 0 0 0 0 5 34 1 0 0 0 0 6 21 1 0 0 0 0 6 35 1 0 0 0 0 7 22 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 21 1 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END > 88899251 > 0.6 > 1 9 3 7 5 6 4 2 8 > 32 1 -0.36 10 0.14 11 -0.14 12 -0.14 13 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.68 20 0.08 21 0.08 22 0.08 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.4 31 0.15 32 0.45 33 0.45 34 0.45 35 0.45 36 0.45 4 -0.53 5 -0.53 6 -0.53 7 -0.53 8 0.28 9 0.42 > 1.8 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 6 1 8 9 10 11 13 rings 6 11 13 14 15 18 19 rings 6 12 16 17 20 21 22 rings > 22 > 1 > 1 > 0 > 0 > 0 > 1 > 99 > 054C7EB300000001 > 61.7579 > 55.865 > 10411042 1 17758392977354830562 10595046 47 18343300400581578405 10912923 1 18343302569540023739 11471102 20 18260546719359586654 12107183 9 17765720122118597627 12236239 1 18412544293436265111 12403259 415 17313380106412090438 12616971 3 18411136905346160419 13140716 1 18113902689058087170 13167823 11 18343018882671285415 13583140 156 15213293179302431900 13631057 29 18120651594456226759 14528608 73 18411982498518031268 14739800 52 17916851543812253256 15196674 1 18408604781338065535 15342168 16 17968385666158045132 15848702 151 18268711619361035798 17834072 33 18413105065435228527 18186145 218 17967813838580958470 200 152 18412821404620922447 20300324 65 18131070471966414189 204376 136 17748829652173597666 20612939 158 18334575733292738366 20645477 70 18334289856054151270 21033648 144 18114459045735380318 21033648 29 16660355974426249733 21033650 10 17630355024002934504 21065198 48 18341895190388026445 21267235 1 18340775857760667791 21709351 56 18337105649186658830 22079108 93 17967821569627469755 23402539 116 18059849571843535255 23402655 69 18339923813700756958 23557571 272 16845294895291044809 23559900 14 17058660555721413574 29717793 49 18201996599413741487 335352 9 18334297587696436550 34797466 226 16271928259013577616 4340502 62 17749118773009591331 474 4 18260833730132520812 5104073 3 18407760347807385274 573450 72 18131066004889163915 6034566 193 17100048651898534940 633830 44 18335425638295457518 67856867 119 18342729754521763176 7495541 125 17131824404348459339 8272917 22 18410858737758259006 9981440 41 17475222978425094904 > 411.66 11.53 2.11 1.1 2.73 0.34 -0.2 3.03 1.66 -1.67 -0.19 0.91 -0.1 -2.05 > 910.495 > 219.8 > 2 5 10 $$$$