70892592 -OEChem-04182417113D 45 46 0 0 0 0 0 0 0999 V2000 -2.2275 0.5995 1.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 -1.0554 -0.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6167 0.4681 -0.5353 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 2.0662 -0.8841 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 0.3163 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2239 -0.0636 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7258 -0.5391 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3346 0.8298 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3683 -0.2402 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 -1.1260 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 -1.0788 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 -1.1513 0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 -1.9913 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8632 -0.2370 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 -1.9677 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5036 -0.2135 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9603 -0.0202 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6789 1.3343 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9254 1.2503 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7257 -0.2487 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6676 2.2502 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4323 0.8182 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6535 1.3738 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9036 0.2094 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4407 -1.1148 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1800 0.0285 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 -0.3855 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 -1.5999 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3789 0.7268 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0991 1.8761 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 -2.1137 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2952 -1.1178 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 -1.7152 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8375 -0.5013 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 -2.6876 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2384 0.4334 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 -2.6469 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0908 0.5002 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4903 2.3809 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7964 1.2504 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6274 1.0466 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3538 1.4673 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 -1.2262 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 3.2577 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0439 0.6924 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 33 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 3 34 1 0 0 0 0 4 21 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 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 10 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 70892592 > 1 > 1 24 43 39 48 41 53 20 54 5 60 30 38 13 26 46 16 9 18 42 51 49 47 29 32 31 57 33 25 52 2 36 50 56 34 10 19 22 40 35 17 14 6 61 4 44 55 37 12 15 28 23 58 21 59 8 27 11 3 7 45 > 30 1 -0.57 10 -0.14 11 0.12 12 0.29 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 0.27 19 -0.15 2 -0.55 20 -0.15 21 0.16 22 0.16 3 -0.9 33 0.37 34 0.36 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.62 42 0.15 43 0.15 44 0.15 45 0.15 7 0.06 8 0.27 9 0.57 > 9 > 7 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 10 11 13 14 15 16 rings 6 4 17 19 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0439BC3000000001 > 47.5413 > 35.521 > 10 15 14923947855373292895 10066227 49 11167947957181591749 106641 1 12468359072566395486 10670039 82 18059585659357850312 10753850 27 10015869773212471534 11135609 127 17417238962220255040 11211813 74 18272646861919391137 11315181 36 18408041802823119169 11638347 137 15213012726649186200 11796584 16 12391506503639706004 125118 31 18113897118295729949 13533116 47 17241318071657897994 13617811 41 16200435762317682633 13685833 64 9727636106904690983 13782708 43 11239992369753404197 13885169 127 10447938261285552995 13914758 101 10880002363241931263 14142895 15 18411135879497752103 14216079 64 10735879469672694045 14251757 52 18408602573746104417 14251764 18 12179847187188978163 14428016 248 18343589521882445033 14528608 73 18343301496431247914 15183329 4 15482680082232745014 15461852 350 17632571679101141239 15690457 1 9727634994640387533 15706992 2 16950856872713356644 15840311 113 18187368739963005172 1754908 1 16008755693631562065 18335252 114 18341896290638307996 195137 175 18059861637119300537 1979834 28 13984654833462602136 2026 5 12175357859047791620 20281389 69 18113330886807497893 20397935 70 11458414727188650544 20567600 234 16153709842737061590 21095086 128 12607396694939999501 21095123 145 18060139874080994639 21150785 3 18060137635611391949 221357 26 16845575314122460920 22224240 67 16588023511693999539 28498 318 11240001144666774665 29717793 49 13830128407894974954 33532 11 10015578411764578765 3472631 163 18340210816759333132 34797466 226 18343023267811607550 4073 2 18408324385427450643 4325135 7 18201436956943723309 4340502 62 16515680044274205810 444735 82 18113901546264763061 445580 37 17346321467155896881 5104073 3 14129879398147060101 5758199 1 17821728330448346891 58260988 393 15864339225772468604 59682541 52 16056885719334616382 59755656 215 14692575407532456637 60111433 81 18120097444912609380 6438161 24 11167941346545928036 > 431.94 24.95 1.86 1.07 54.42 0.24 0.01 16.71 5.49 -2.72 0.22 -1.3 0.05 -0.61 > 890.711 > 245.5 > 2 5 10 $$$$