654799 -OEChem-05072412023D 40 43 0 0 0 0 0 0 0999 V2000 -4.4771 -2.2769 0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8541 0.1913 -0.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 -0.9070 0.5431 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 2.4554 -0.3916 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6464 2.4923 -0.3539 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 0.6988 1.1405 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8419 -0.5553 -1.5289 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 0.1068 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3854 1.3114 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 -1.0769 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4932 0.1183 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4427 -1.0854 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 1.3062 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 0.1169 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 1.4243 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8039 -2.2250 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5111 -0.9722 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 2.4999 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 1.5923 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8766 0.6695 1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6294 -0.2530 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 -1.5840 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 0.2191 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4961 -2.4124 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9939 -1.8543 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9362 -2.0184 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3003 2.2298 -0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 3.3591 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3357 -3.1170 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7452 -2.2638 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5438 -0.9568 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5315 -0.9119 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1321 3.4898 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 0.3447 2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 1.6854 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 0.0262 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3929 -1.9921 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 1.2563 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6458 -3.4618 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5459 -2.4581 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 14 2 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 28 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 36 1 0 0 0 0 7 23 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 654799 > 0.8 > 1 27 13 12 15 11 5 30 17 21 9 6 7 29 20 23 10 8 26 16 18 14 4 19 24 2 22 25 28 3 > 34 1 -0.36 10 0.08 11 0.08 12 -0.15 13 -0.15 14 0.47 15 0.03 16 0.28 17 0.28 18 -0.05 19 0.62 2 -0.36 20 0.44 21 -0.14 22 -0.15 23 0.16 24 -0.15 25 0.16 26 0.15 27 0.15 28 0.4 3 -0.57 33 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.6 6 -0.73 7 -0.62 8 0.09 9 0.1 > 4.8 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 6 1 2 10 11 16 17 rings 6 5 8 9 14 15 18 rings 6 7 21 22 23 24 25 rings 6 8 9 10 11 12 13 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0009FDCF00000001 > 77.7763 > 60.964 > 11524674 6 16917347043922781023 117089 54 17629215805957071614 11963148 33 18411693283932301230 12166972 35 18273216425863641361 12422481 6 17203327840167938935 12633257 1 15410887492219971400 13402501 40 18342459227279884286 13533116 47 18059855108009270912 13685833 64 18273495663541808690 13782708 43 17774995817407565711 13914758 101 16558468591979168737 14216079 64 18413668020068946767 14347332 77 18334572412935112156 14790565 3 17187007488804103745 14866123 147 18198064677594041681 15183329 4 18334859402591711018 15196674 1 18263075669207839601 15510800 12 17773602616412358350 15927050 60 17838334447593420524 1813 80 17676479562468264580 18222031 100 18334009501800043872 20403669 9 18342458119272851670 21130935 74 18129662032195183555 21150785 3 17022625303281960318 21267235 1 18335706061653702475 21279426 13 18334848420914405245 21641784 216 16153699895318628124 21682296 61 18201725028721669047 21781051 124 17750250239152494763 2215653 11 18412256225067622238 22950370 63 18409732833440293840 2297311 6 18410295796125584181 23016692 55 18408889537954451598 23522609 53 18122376581538615232 23559900 14 18337103566328356761 25122255 55 18341898502029584983 2748736 6 9295291616667315467 2838139 119 10881403166408491474 3004659 81 18186802491664461092 3089732 80 18342740697929901166 335352 9 18408318883684393301 3472631 163 8286196154526897160 34797466 226 12540690397348765601 4340502 62 14045745936657863605 439807 62 18335704893164726062 465052 167 18131354103180264006 5104073 3 18131345281106695352 59755656 215 18335979796677950087 59755656 520 18054791681049804769 7237137 82 17603858966942673757 86090 222 16988017015753193062 8863177 126 18272929449170753042 960060 61 17894917321877234022 > 476.07 16.67 2.7 0.97 1.43 0.19 -0.01 -12.3 -2.8 0.04 -0.28 1.47 -0.08 0.74 > 1055.978 > 250.2 > 2 5 10 $$$$