22478975 -OEChem-04192410063D 50 52 0 0 0 0 0 0 0999 V2000 9.6434 0.4136 0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 1.7697 -0.5245 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9510 -1.9891 -0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3756 -0.4886 0.1014 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3851 0.3123 0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7386 2.8054 0.2074 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 -0.7190 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7505 -1.1782 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5407 0.6243 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4941 -1.9785 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1309 0.3111 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1188 -2.2081 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2444 0.0814 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 0.7005 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8005 0.3697 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1845 -1.4183 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1608 -0.5906 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2462 1.7712 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4522 1.5892 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2877 0.4831 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5502 -0.6621 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6358 1.6998 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 -0.4604 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5060 -0.8197 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5877 -0.8222 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8466 1.6209 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9004 -0.7879 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5709 0.4323 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2455 -0.8617 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 -2.7905 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 1.3103 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 -3.1962 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 0.9066 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9145 -1.2896 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4802 -2.4632 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6307 -1.4961 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 2.7248 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9133 1.2083 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9936 -1.6362 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2050 2.5949 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 0.5920 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0715 -1.8050 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3820 2.5648 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4659 -1.7126 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6567 0.4569 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7304 2.8317 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2510 3.6761 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3265 -0.7330 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9263 -1.5908 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0758 -1.2180 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 29 1 0 0 0 0 2 14 2 0 0 0 0 3 25 2 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 34 1 0 0 0 0 5 15 1 0 0 0 0 5 25 1 0 0 0 0 5 38 1 0 0 0 0 6 19 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 15 19 1 0 0 0 0 15 24 2 0 0 0 0 16 23 2 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 18 37 1 0 0 0 0 19 26 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 22478975 > 1 > 1 6 4 7 5 10 2 8 3 9 > 47 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.54 15 0.12 16 -0.18 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.62 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.4 5 -0.55 6 -0.9 7 0.12 8 0.03 9 0.09 > 8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 6 15 19 24 26 27 28 rings 6 7 8 10 11 12 13 rings 6 9 17 18 20 21 22 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0157007F00000001 > 116.7052 > 50.749 > 10 15 17967531264435323171 10050765 1 18121780525939333167 10580692 12 18412545388642629358 106641 1 11746936495248722966 10674148 151 18260826021346616168 10883706 142 18187085066411476723 10904742 90 18413669115132925423 11061554 47 18412537722232196344 11409948 35 18201723891732021406 12013929 2 18410576172123508034 12522641 33 17989210343811970390 12539745 222 12540682713737312655 13248334 5 18122063096608854699 14150022 121 14707195592705434599 14251764 18 18113334211470991603 14251764 46 18410292518865142219 14344974 52 17489580208492668067 14428016 86 18412546505007000867 14918687 75 12829500280711242969 15289351 153 18342171142005464552 15347591 1 18045789150175541944 15461852 350 17703785955973162207 15510794 2 18342744026318753950 155225 1 18412545393364988081 1577012 14 18410566293303536515 15840311 113 18113621222803348948 16087824 20 18408604734115011596 16728433 110 10231750094113826043 16989713 51 17273404184170025415 1754911 235 18272365374410433389 1818759 1 8142087567483719145 20105231 36 11602811382041633920 20505436 4 18411973668166491103 21150785 3 13326856629940731267 21403212 168 18408886239636196762 21585482 111 18189613852966986045 21591340 7 18409727387379629463 21792934 111 17989199366465944200 21792961 116 17775008981556278579 22224240 67 17821728347243360371 232437 2 18410856568282764031 23524908 199 17846224311391210582 24771293 8 18260550001083885877 249057 3 15697995266661925225 306946 40 17060046087171270688 3092352 35 18040996258520616099 3178227 256 14345796058650037670 335352 9 18335985346012631958 33684 2 18342738520497156150 3633792 109 18272656732059854418 395649 100 18336824304041097119 4073 2 18187088369331635227 4339292 15 16486401223128718271 44280117 145 18196089073968083551 5381727 24 18410572916190586227 5385378 56 17894627024595294346 54039377 194 8934994872481618705 5758199 1 18113616785690571275 636775 72 18410575081281481857 67123 10 18413388743999213191 99344 41 18412826901805093254 > 564.26 37.88 2.08 0.64 0.89 0.39 0 12.47 -1.12 1.48 -0.16 -0.1 0 -0.12 > 1221.097 > 307.1 > 2 5 10 $$$$