5362459 -OEChem-03282422353D 41 45 0 1 0 0 0 0 0999 V2000 2.0728 -0.5898 -1.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7941 -0.8468 -0.6293 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8094 -2.5983 0.2423 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 1.6180 -0.7147 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0573 0.2835 -0.3194 N 0 3 1 0 0 0 0 0 0 0 0 0 -0.2703 -0.6719 -0.6092 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1869 -1.1942 0.5064 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1386 -0.0154 0.8899 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9715 -1.5203 -0.9724 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1127 -0.3008 -1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 0.5292 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 0.6839 -1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3665 1.2287 1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 1.4666 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 -2.5502 0.1102 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4021 -1.7616 1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 0.5431 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7809 -2.3640 1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0595 1.3604 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 2.5257 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 1.5826 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1184 2.5917 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -2.0287 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8445 -0.3512 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7986 -2.0740 -1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5495 -1.2188 -2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4865 0.1286 -2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8547 1.6894 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 0.7440 -2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 1.0474 2.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9615 2.1426 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 -3.5463 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 -1.7198 2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 -2.8012 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5533 1.0944 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5511 2.3227 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7838 1.3797 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 3.2924 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7624 3.4229 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 -1.7134 0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0284 0.8303 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 5 1 0 0 0 0 3 15 1 0 0 0 0 3 40 1 0 0 0 0 4 21 1 0 0 0 0 4 41 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 22 39 1 0 0 0 0 M CHG 2 2 -1 5 1 M END > 5362459 > 0.6 > 1 2 > 27 1 -0.36 11 -0.14 12 0.26 13 0.14 14 -0.14 15 0.42 16 -0.29 17 0.08 18 -0.29 19 0.26 2 -0.75 20 -0.15 21 0.08 22 -0.15 3 -0.68 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.53 40 0.4 41 0.45 5 -0.02 6 0.14 7 0.14 8 0.26 9 0.28 > 1.2 > 10 1 1 acceptor 1 2 anion 1 3 acceptor 1 3 donor 1 4 donor 5 1 6 9 11 17 rings 6 11 14 17 20 21 22 rings 6 5 6 7 8 10 12 rings 6 6 7 8 11 13 14 rings 6 6 7 9 15 16 18 rings > 22 > 5 > 1 > 0 > 0 > 0 > 1 > 3 > 0051D31B00000001 > 86.142 > 52.834 > 10165383 225 18115040682981009517 10863032 1 18410575102222782263 10948715 1 18263924500088485041 11578080 2 17823407207104717949 12173636 292 17975135657934880484 12423570 1 7975239302251588659 12592029 89 18339636853623431019 12716301 132 17900540378396202592 12730499 353 18338518646831216209 13004483 165 17327158967373338419 13132413 78 17687455772078317625 13140716 1 18056202616070304376 13464514 151 18410859841243074465 141345 1 9003920107377065483 14181834 199 18040988497588285562 144361 1 17203343177495729673 14787075 74 17982739872289612783 14817 1 17393605113566251098 15163728 17 17822874025042396844 15852999 172 18115305716701227602 15881359 60 17267225052209397314 16945 1 18129959947631073577 19765921 60 18340481265774331145 20691752 17 16732699424819486123 20905425 154 18271526381823165909 21524375 3 18265607856717024748 22112679 90 17842843222128959361 22907989 373 17468485158031291940 229495 10 16017779131345031845 23388829 49 18127123070440254394 23419403 2 17607563212810172442 23493267 7 18043816600714748536 238 59 18120621812809455901 25 1 18411982485443439373 2748010 2 17409662377252441168 3286 77 18261392192145778903 34934 24 18130514019818951145 4340502 62 18261396676297188891 5845 1 15110593587778022284 5895379 119 16985191128988285249 598444 67 17906750445960906738 7364860 26 18338229379971674651 81228 2 17109019661236073378 9981440 41 16264020773593266520 > 424.29 4.79 2.98 1.55 2.22 0.42 -0.03 -1.71 -1.17 -2.39 1.11 0.32 0.23 -0.09 > 960.763 > 219.2 > 2 5 10 $$$$