54656498 -OEChem-04202400473D 59 62 0 1 0 0 0 0 0999 V2000 10.0931 1.5714 -1.4042 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7915 -0.4068 0.1574 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1151 -0.4370 -2.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5170 -3.0123 -0.7263 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 -0.9577 -0.4080 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6680 3.7766 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 -2.5879 -0.1241 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8627 0.4505 1.1463 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5691 1.5130 0.6491 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 -1.6797 0.5263 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2937 -1.0888 -0.4897 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6001 -2.3812 1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5418 -1.5434 2.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 -1.1878 1.1202 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8971 -0.0227 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 -0.3587 1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6129 -2.2234 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9078 -3.9717 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9439 -0.7914 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1915 0.0616 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 -0.3405 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0774 -0.3133 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 1.3950 -1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4434 1.0259 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6951 1.8772 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 0.7180 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0386 1.5401 1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 0.1596 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0964 2.8108 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2696 1.8039 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6474 0.4234 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5741 1.2455 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3294 2.9319 1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8525 -0.8398 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 -1.8954 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -3.3449 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 -2.5991 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1304 -0.6318 2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 -2.1011 3.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8546 -2.1063 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9938 0.9362 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1811 0.1792 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 -0.7762 2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 0.6780 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8953 -4.0006 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 -4.4421 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 -4.5360 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6710 -0.9803 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0064 2.0590 -2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 0.8961 2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9257 2.9206 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0631 0.8324 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8139 1.9815 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7520 -0.4855 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9820 2.4464 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8723 -0.0178 -2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0904 2.6608 2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1115 2.2690 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6954 3.9622 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 20 1 0 0 0 0 4 17 2 0 0 0 0 5 21 2 0 0 0 0 6 29 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 8 50 1 0 0 0 0 9 24 1 0 0 0 0 9 29 1 0 0 0 0 9 52 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 21 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 54 1 0 0 0 0 29 33 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 54656498 > 1 > 1 16 35 34 9 43 32 44 56 39 22 41 33 47 40 36 52 21 48 28 7 25 37 58 57 31 45 23 4 24 50 5 42 53 18 12 46 10 26 55 8 49 38 20 13 6 17 11 30 27 29 54 3 2 51 19 15 14 > 40 1 -0.18 10 0.3 11 0.28 14 0.28 15 0.28 16 0.06 17 0.54 18 0.3 19 0.09 2 -0.56 20 0.08 21 0.57 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 0.12 27 -0.15 28 -0.15 29 0.57 3 -0.36 30 -0.15 31 -0.15 32 0.18 33 0.06 4 -0.57 48 0.15 49 0.15 5 -0.57 50 0.37 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.66 8 -0.55 9 -0.55 > 7.4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 6 19 20 22 23 24 25 rings 6 2 10 11 12 13 14 rings 6 26 27 28 30 31 32 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 9 > 0341FDF200000001 > 114.0905 > 50.749 > 10 15 17312818260386725905 10049733 244 18411428323731175395 10165383 225 18131074857666821435 10369192 42 18412261748770501247 10906281 52 17749113318391023794 10952577 141 18059858308430280121 11578080 2 18272090457496193839 11828042 58 11384115234133291073 12082328 90 18337387245029686838 12390115 104 18334849528525487051 13165053 103 12031516518445178277 14150022 121 17531538688847695091 14359421 15 11455879236280422685 14664723 55 18202006499546194825 14747281 78 17987247641908605398 14765038 42 18187361013052848155 14849402 71 17458910448412458500 14856354 85 18115023125038834231 15183329 4 17023455469817396934 15188451 53 9871746897456268746 15297060 5 18413106147556127128 15347590 135 16153429411227134809 15350500 16 9511453412397200745 15419008 91 17559943481151185736 15604295 49 17971754635360748636 1577012 14 18409722946056164090 16126227 98 18409448068639947321 16992610 120 18334869303271946620 16994733 274 18410007737074766200 21057603 69 18267597969355647027 21424621 283 18410013199888025091 21756936 100 18413100672116201503 23522609 53 18040156236506390332 23559900 14 12319154266023949850 23576562 1 16557883750240277569 24771293 8 18186802478278568629 255183 313 14129063624869836224 392239 28 16009038280608624235 397830 11 11097856307372108350 3986486 107 17346597443677974760 4098825 35 18409164403541541714 44280117 145 18122907788184921438 44802255 64 17775567554874774263 44880568 143 18268711783308284176 4516262 110 18114734942045523223 474113 269 10125065021983774633 5718773 13 8718537324871253329 5758199 1 18040997327940559720 57634706 229 18342747286989644611 5937810 71 18411421734993646264 59682541 35 15430040958763614188 636783 161 16342312251501471950 6691757 9 16588300648701247162 6703917 75 18335985350202786371 9689198 14 18413111632350767609 9896288 288 18335986471569318691 > 636.7 27.54 3.61 1.71 46.9 0.55 -0.21 -31.09 1.76 -8.52 -0.48 0.41 0.06 -2.26 > 1355.566 > 350.6 > 2 5 10 $$$$