44565045 -OEChem-04232406433D 56 60 0 0 0 0 0 0 0999 V2000 6.5568 -3.8649 0.1727 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.7272 -1.7785 -0.4629 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3620 -0.4499 0.2425 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 -1.1414 0.1248 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8457 1.4710 -1.1794 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1956 3.2979 -0.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7939 0.9555 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3331 0.3666 1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3898 0.1963 -1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8631 0.3131 1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9177 0.1486 -1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2781 0.9867 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8216 -0.5394 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5656 -0.2142 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 2.2097 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 -0.1407 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 1.0703 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 2.2679 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3092 -1.7199 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9089 0.7610 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0343 -0.6062 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 -1.4522 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0328 1.6530 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1499 -1.3016 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3956 -2.4182 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 2.6223 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2813 -2.1166 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 -3.2332 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3414 3.4239 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4700 -3.0824 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8925 2.3157 -1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1595 1.9909 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9937 0.9717 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9447 -0.6468 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0058 -0.8310 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0907 0.6808 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2696 1.3331 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1859 -0.1652 2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2686 -0.4371 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3209 1.1635 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 -0.7053 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3055 0.3922 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0614 -1.1761 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1779 3.1402 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 3.2305 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0458 -1.6276 -1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9027 -2.6619 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5631 -2.1271 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0117 -2.5459 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0181 -0.5599 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -2.5479 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 2.7580 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0150 -2.0006 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6749 -3.9846 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5812 4.2128 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5620 2.1914 -2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 19 1 0 0 0 0 2 49 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 4 48 1 0 0 0 0 5 23 2 0 0 0 0 5 31 1 0 0 0 0 6 29 1 0 0 0 0 6 31 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 19 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 28 2 0 0 0 0 25 51 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 30 2 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 44565045 > 0.8 > 1 23 59 30 31 49 55 40 60 5 51 16 50 32 37 39 35 13 17 42 54 19 6 57 28 44 45 36 48 53 10 15 38 26 24 58 29 25 18 34 14 22 11 56 8 47 27 9 43 12 52 7 33 21 4 20 3 2 41 46 > 40 1 -0.19 10 0.27 11 0.27 12 -0.14 13 0.27 14 -0.15 15 -0.15 16 -0.15 18 -0.15 19 0.28 2 -0.68 20 -0.05 21 -0.2 22 0.05 23 0.36 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.81 30 0.19 31 0.47 4 0.03 43 0.15 44 0.15 45 0.15 48 0.27 49 0.4 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 0.14 > 6.2 > 12 1 2 acceptor 1 2 donor 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 3 5 6 31 cation 5 4 16 17 20 21 rings 6 12 14 15 16 17 18 rings 6 22 24 25 27 28 30 rings 6 3 7 8 9 10 11 rings 6 5 6 23 26 29 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02A8023500000001 > 70.2686 > 60.989 > 10165383 225 18265616657981668916 10411042 1 18266740178444142906 11135609 99 18410011043857387519 11408170 132 18113334181649223805 11475781 23 16733527374545026701 11963148 33 18263641947117824467 12107183 9 17911813375043245273 12166972 35 18201155439233663522 12236239 1 18131637799114158313 12616971 3 18201714033858118309 12730499 353 18339087089605113152 13383668 362 18269821151627633306 13533116 47 18410857663451951992 1361 4 18338233890547730751 13782708 43 18040999497294838787 13947934 56 18411415082780167425 13955234 65 18412261753429361552 14955137 171 18198060266936122768 15082195 135 17822305624775268956 15328684 2 17489322862705602523 15347591 1 18411981330730707097 1577012 14 18130797763593149809 15927050 60 18197219359853595638 16991971 28 18270412568940907414 19377110 9 17917992776098097505 19841028 212 18409166632756169307 20028762 73 18342458093482715295 20771845 171 17968382346354274484 21049683 271 18335148553767159140 21267235 1 18410575037824951847 21344244 78 18201992189105015904 21792934 111 18270670984011267825 22149856 69 18273219682039221225 22311459 1 18265615557636656140 23081809 10 18273220790172691585 23522609 53 18056509255740930913 23523787 8 15213883506221853410 23559900 14 17749401351207464080 249057 25 17917157104706713705 255183 451 18338524032509137820 34797466 226 17022906787207659197 350125 39 18336267830291384732 44880568 143 17458056059379408309 45377200 153 16271087193713210463 5104073 3 18337964406734472553 513532 50 13912614866186695158 54039377 194 18341051817693863966 5718773 13 18410572865009564435 5912855 24 18199179783958010151 70251023 43 18336545997915755490 9831232 110 18199473169084572687 9962374 69 18411410713785739910 > 604.9 21.3 4.05 1.1 46.64 0.55 0.06 13.92 -0.88 -10.6 -0.23 0.03 -0.03 -1.01 > 1335.505 > 326.1 > 2 5 10 $$$$