60654 -OEChem-04202401553D 44 48 0 1 0 0 0 0 0999 V2000 0.3353 0.8819 0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7384 -0.8404 0.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0491 -1.3049 0.2917 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6233 0.5576 -1.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 1.9388 -0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4106 1.3403 0.2021 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8896 -0.7309 -0.9385 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5066 -0.7871 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9618 0.5764 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4219 -1.5725 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 1.6931 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 -0.4580 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 0.4598 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0677 0.3002 -1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5701 -0.4844 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -0.1071 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6356 0.4619 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8311 -0.2525 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8609 1.7882 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8360 0.7090 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1968 -1.6118 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1939 0.3777 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5513 -1.9582 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5327 -0.9770 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9506 2.2928 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0473 -1.3002 -1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9278 -1.3531 1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 1.1639 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 0.4452 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 -1.8563 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 -2.5040 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 2.3661 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 2.2640 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8801 -1.4285 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0347 -0.0008 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 -0.0728 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2358 -0.2800 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6188 1.2432 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 2.6565 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6977 2.8241 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -2.3940 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9587 1.1407 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8394 -3.0051 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5787 -1.2684 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 40 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 60654 > 0.8 > 1 29 27 22 32 14 18 36 28 8 7 21 30 13 33 20 16 26 3 35 38 31 12 19 37 17 39 2 5 34 25 4 11 6 24 10 15 23 9 > 25 1 -0.43 13 0.28 14 0.33 15 0.45 16 0.81 17 -0.09 19 -0.3 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 39 0.15 4 -0.81 40 0.27 41 0.15 42 0.15 43 0.15 44 0.15 5 0.03 6 0.27 7 0.27 8 0.06 > 4.2 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 5 5 17 18 19 20 rings 6 18 20 21 22 23 24 rings 6 4 6 7 11 12 13 rings 8 4 6 7 8 9 10 14 15 rings > 24 > 1 > 1 > 0 > 0 > 0 > 1 > 4 > 0000ECEE00000001 > 57.3416 > 46.161 > 10 15 18262229032723108456 10595046 47 18341894129884700956 11045977 3 18041001777489709619 11315181 36 17989205954038349505 11524674 6 16343703253210024207 12107183 9 17692254036864322264 12166972 35 18259706717713559140 12236239 1 18201721747160647185 12516196 113 18060416919769861424 12616971 3 17917708028197895668 12633257 1 16917067797379656661 13073987 5 18342455903259657088 13167823 11 18412262822606880658 13288520 33 18413671314403535373 13533116 47 18413670219081269570 13685833 64 18409168809402098674 1420 363 18260269650470624026 14251764 18 17846779624016806244 14341114 176 18335706056620282820 14528608 73 8070020065573164370 14933364 13 18259985972133596636 15183329 4 18411140221477735278 15788980 27 18409445886432375636 17349148 13 17846785096179726688 17844677 252 18334862705606574492 17857418 61 18343299262726533078 18222031 100 16805324396721514788 18335252 98 18189060956724109939 19489759 90 16370723725592399413 200 152 18272650138519884681 20028762 73 18272088279958356654 20645477 70 18409731729971386750 21033648 29 17895177922643551676 21150785 3 16298112003521937446 21236236 1 18272371928283087817 21267235 1 18412268332569860470 21623969 137 18341619213180951398 21682296 61 18198912422359624974 21792934 111 18059565885223009185 22061861 79 18259982665261927814 221357 26 18407757032451568484 23035841 295 18408040714914641491 23402539 116 17988923344852844216 23522609 53 17986419821280400505 23559900 14 18335415811294304993 23569943 247 17825665543938217018 3004659 81 18333730209146377544 34797466 226 16805331014923096718 3545911 37 18334856134137286670 3633792 109 18336256857044855127 4073 2 17968663830020951570 4214541 1 18411419479618493888 4325135 7 18412265042946801726 46194498 28 17748826328665509412 465052 167 18342741793684339710 5104073 3 18271804584482859456 542803 24 13758070805646718976 559249 180 18270960133313281541 59755656 215 17748825198498513170 59755656 520 17458620146782127459 7495541 125 17560796658639136408 9996256 80 18342176678286802519 > 466.34 17.01 1.76 0.93 6.26 0.08 -0.01 -4.17 -0.44 1.33 0.1 -1.19 0.01 -0.12 > 1045.989 > 245.4 > 2 5 10 $$$$