44825295 -OEChem-04262416203D 48 51 0 1 0 0 0 0 0999 V2000 -1.9564 -2.6971 -0.3525 S 0 3 2 0 0 0 0 0 0 0 0 0 -2.1062 -3.6648 0.7127 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3443 -3.0155 -1.7097 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6755 3.8869 -0.3822 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9772 1.9408 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3446 -2.1167 -0.3572 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 -0.6442 -0.1364 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8222 2.2441 1.0674 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 -0.9901 -1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 -1.8461 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4337 -0.8105 -1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 -1.6734 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 -1.2287 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 0.0080 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9262 0.7980 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 -0.3402 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 -0.9679 1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1362 1.0448 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5131 1.9114 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7022 0.1853 1.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 1.3212 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 -0.6555 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0915 2.8350 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6538 1.9708 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6597 -0.0060 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7734 1.3071 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0804 1.2034 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -0.0592 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 -1.1984 -2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 -2.6791 1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1936 -0.9344 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 0.0513 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8677 -1.6882 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 -2.6265 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1455 -1.3981 1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1022 -0.5228 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 -1.6575 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 2.4447 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3185 1.5550 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8713 0.3895 2.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5567 1.8600 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 -1.6830 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0866 2.6288 1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 2.9947 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4889 -0.5808 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9249 0.9407 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3094 0.3281 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9558 1.8599 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 4 23 2 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 18 1 0 0 0 0 8 23 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M CHG 2 1 1 2 -1 M END > 44825295 > 0.8 > 1 6 4 11 31 20 45 9 21 27 30 22 32 49 46 50 29 51 17 3 48 52 28 25 39 14 40 36 24 35 37 10 41 19 38 2 12 8 34 18 15 5 44 47 43 26 42 13 23 7 16 33 > 35 1 1.45 10 0.36 11 0.37 12 0.37 13 -0.01 14 0.1 15 -0.14 16 -0.15 17 -0.15 18 0.12 19 0.2 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.57 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.65 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 5 -0.36 6 -0.85 7 -0.84 8 -0.55 9 0.36 > 5.6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 5 8 15 18 19 23 rings 6 13 15 16 17 18 20 rings 6 14 21 22 24 25 26 rings 6 6 7 9 10 11 12 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02ABFACF00000001 > 84.8066 > 45.763 > 10391435 84 9295010116331828948 105312 117 17418102048012829990 10554248 39 15410631311192286524 11135609 201 18271815567083604369 11370993 144 18186801348902798230 12107183 9 18191013526752326290 12422481 6 17240482472943159086 12895837 130 18409451413929172309 13103583 49 12685102432342608917 14251764 30 9582933784558583557 14251764 75 18197224646505026793 14294032 229 18202002153650863191 14950920 106 15936986235162423397 15021287 119 17168141295532471516 15064981 113 16916504719073225532 15183329 4 13470691430231488484 15510800 12 11097850770241749969 16120349 189 18335697192325132349 16993427 108 17027144434086834539 17780758 139 12612745809522214751 18927931 339 11458414743682652578 19438510 23 18261676965615435185 20775438 99 9579232759642542901 20982279 24 14708307165313904728 21033648 29 18263375719559006813 21054139 6 11095891471482382028 21130935 74 18262790896387459698 21307412 95 10015286989997461273 21401589 2 18340216206774354619 21756936 100 18412541037250031975 22393880 68 13038905478187283347 23522609 53 17531543083026506556 23559900 14 17988652839945742702 23569914 2 17270274921973537848 270888 7 18339078173353304893 2748736 6 18339917113235881073 2838139 119 18343297106811511452 4015057 19 12823013192578895058 4144715 1 18335993046963528674 4169191 19 17752481234461161244 474113 269 11675464958706214729 484985 159 9151179749212693461 5104073 3 17749104478905126594 5372103 7 17896863376092254485 57724786 102 18196375806036810379 6034566 193 18201443507249281113 6086070 43 16917057885439221394 6327066 14 18339637846272910517 636775 72 18195241355557749112 7226269 152 18272654554231815312 7808743 9 18411980265145391675 9981440 41 18410016528963043907 > 521.08 16.8 3.71 1.37 25.21 0.16 0.06 17.28 2.41 -5.55 -0.42 -1.35 -0.35 -0.08 > 1117.142 > 290 > 2 5 10 $$$$