10425450 -OEChem-04162414073D 46 48 0 0 0 0 0 0 0999 V2000 -1.5537 -0.4667 -1.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5886 1.0779 -0.6117 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9348 -0.7622 -0.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9702 0.8642 -0.0954 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2575 0.5056 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 -0.5577 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 1.5766 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7626 0.0866 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 2.1444 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 -0.1020 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 1.6427 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 0.0443 1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 0.5417 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7858 -0.5252 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1715 -1.3025 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1241 -1.2131 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1580 0.0976 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2428 0.5866 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2103 -1.1256 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4133 -0.1695 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -1.8816 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4824 -1.4035 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5908 0.3415 1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1696 1.0042 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2630 -1.2648 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 -1.1455 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 1.1544 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7409 2.3904 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -0.7324 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 0.5538 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4872 2.7037 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 2.8582 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9305 2.1811 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 2.3488 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2535 0.5818 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5049 -0.4331 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0082 1.7527 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3858 -1.8283 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1024 -1.6651 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1870 1.5478 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4029 -1.5644 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4357 -2.8432 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3879 -2.0029 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6435 1.4347 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5283 -0.0407 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5243 0.0341 2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 10 1 0 0 0 0 3 15 2 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 14 16 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 10425450 > 0.8 > 1 67 80 58 71 53 28 44 68 69 81 13 14 43 70 36 30 54 9 74 59 40 48 35 82 60 57 29 5 52 47 6 76 65 7 72 33 63 20 78 22 62 23 32 75 18 19 41 31 79 66 73 3 34 16 56 24 8 10 46 42 26 25 51 77 4 2 21 37 15 50 11 55 17 64 39 27 12 61 38 49 45 > 30 1 -0.57 10 0.17 11 0.33 12 -0.15 13 0.57 14 -0.15 15 0.16 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.81 20 -0.14 21 -0.15 22 -0.15 23 0.14 3 -0.62 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 5 0.14 8 0.27 9 0.27 > 6.2 > 7 1 1 acceptor 1 2 cation 1 3 acceptor 1 4 donor 6 17 18 19 20 21 22 rings 6 2 5 6 7 8 9 rings 6 3 10 12 14 15 16 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 009F146A00000001 > 58.1826 > 35.522 > 10 15 15769774675678667000 10066227 49 14490739123622055232 10087517 78 10735887162012557739 10299344 5 18334862722580247398 11524674 6 18059855082408733487 11963148 33 18187074045183446322 12166972 35 18409449206632727352 12236239 1 18343023328500454761 12596602 18 17418091048359128091 12616971 3 18410294757107495861 12778500 126 16917351416125264458 13533116 47 18334577992488532892 13668630 136 15864073182866004889 13673619 4 17821727238825436637 13685833 64 18334011696691621824 13862211 1 18113893849809267098 14123256 10 16587744235355305114 14123256 34 18186803581990029258 14251764 18 14764339453261347317 14350574 20 17749106690718149436 14528608 73 7853859377449119037 14556957 393 15647343978706407790 14849402 71 18198902698649112992 15003188 100 11747227870040921654 15142383 8 15841551860445642298 15183329 4 17894346691742014394 15348495 7 17346027986859285811 15461852 350 16343695548471282669 15537594 2 17894904135948438299 15716309 27 18410572894235032715 1577012 14 18270967950549737245 17134984 74 15430034345194162616 20028762 73 18411134757979239158 20281389 69 12247682660206705386 20554085 129 7853570159501313036 21130935 74 18130786797492272323 21150785 3 13045945711300902865 21267235 1 18259707787144084436 21365058 113 16370730348041645933 21521239 73 13912600525286054816 21585481 151 18202006533979760222 221357 26 13623529048424437262 22224240 67 17418369194873145975 23035841 295 18260830401706887899 23081809 10 18201440345815663293 23198884 109 11314305045081207993 23522609 53 17898037709417125652 23559900 14 16733554947718504629 246663 6 17894354362674618786 2748736 6 11167940268709811026 2767999 5 11383832662315068474 300161 21 11024109841244803421 3004659 81 17967532389400399508 312425 54 17774999106904303199 3383291 50 18335137648175950955 34797466 226 13695875817771884126 351380 3 18186515510043811251 4072396 5 12823294577281528220 4340502 62 16702303451665536758 465052 167 18333735736405323358 5104073 3 18128542750832612953 559249 180 18411417328804943975 59682541 52 12396570786158416568 999808 66 17313112955947923203 > 452.52 22.32 1.67 1.19 4.25 0.24 -0.19 -10.07 -7.03 0.04 0.47 -0.09 -0.05 -0.65 > 958.783 > 250.6 > 2 5 10 $$$$