56692483 -OEChem-05072418013D 44 47 0 0 0 0 0 0 0999 V2000 4.1246 1.1734 -0.2803 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.5047 1.8759 -0.4732 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9716 -1.2960 0.5137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 -1.9548 -0.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8530 -1.2478 -1.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6442 0.9593 0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0680 3.1047 -0.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4503 -0.0528 0.7394 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9222 1.5951 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5558 3.0451 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6926 1.8867 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2618 -0.3391 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -0.3920 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0620 -1.5091 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5973 -1.6245 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -1.4222 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 -1.9373 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1726 -1.8460 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 -1.5329 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6448 -2.0482 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 -1.1537 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7406 0.4392 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6264 -0.8297 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4346 1.2111 1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3182 0.1526 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7063 1.6961 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5899 0.6375 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2840 1.4093 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5683 1.1369 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3878 1.4805 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 3.3766 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8575 3.7184 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5591 -2.4467 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2085 -1.1843 2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 -2.0983 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -1.3948 2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2083 -2.2922 -2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8374 -0.1949 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 -1.7121 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 0.2013 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9959 1.4420 2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8432 -0.4367 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2470 2.2973 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0411 0.4156 -2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 28 1 0 0 0 0 3 12 2 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 5 23 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 M END > 56692483 > 0.8 > 1 14 12 22 64 27 46 98 10 39 41 67 13 87 61 110 52 105 42 112 90 92 25 5 89 74 82 21 85 47 103 66 111 69 79 107 72 73 99 30 15 95 23 102 51 100 33 104 3 50 56 32 44 53 16 17 9 106 97 80 78 63 65 48 93 24 68 114 94 37 11 4 60 49 70 113 28 6 71 83 31 108 81 43 77 88 2 54 101 34 35 40 75 20 57 109 7 26 91 19 96 76 36 38 55 59 58 86 84 18 29 62 45 8 > 38 1 -0.24 10 0.25 11 0.65 12 0.62 13 0.12 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.19 20 -0.15 21 0.34 22 0.12 23 0.57 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.42 7 -0.7 8 -0.55 9 0.3 > 6.4 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 11 12 13 rings 5 6 7 9 10 11 rings 6 15 16 17 18 19 20 rings 6 22 24 25 26 27 28 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 03610F0300000001 > 82.6136 > 40.838 > 10 15 17531247244966760275 10280341 67 18200301234531909376 10554248 39 17846224302084279582 10816530 90 18343012320520719456 11421887 21 18201166485721756720 11973863 73 8286206085145348559 125118 31 18410012148058815808 12522641 24 17749945558404180706 12539765 74 18413394228504522718 13248334 5 18125162636561042111 13540713 5 15911380640745029323 13685833 64 9727630609505093435 13782708 43 9367348119841533523 13944108 23 18263650718707159100 14117953 113 17988652874631801254 14251757 52 18408884022968517433 14617042 71 18411986828594684329 15183329 4 17489310797382812056 15198563 99 14189302517651787283 15276724 80 18337387137322980637 15475509 35 10953735638706707182 15510800 12 9655303691116874820 1577012 14 18411416245887921718 15840311 113 18334860502514815414 16087824 20 18408605877668426436 16989713 51 17058920256000508823 16994733 274 18410289250310582562 17134984 74 12463575063140844164 1768 4 18411145740811385137 17686467 74 17967816068649965481 18335252 114 18202002119074301284 19301679 30 12396562002375282770 19841028 212 9871755680627888428 20691028 202 18340203119687600608 20715895 44 18342462564869964454 20721686 124 18272091553003433974 21033648 29 17240768423597915698 21298829 104 18411420643554793716 21344244 181 11672059748638130292 21521239 73 12175626174729276022 21585482 111 18263367057333690156 23522609 53 17273716269040329763 23524908 199 17917721172016224782 23576562 1 16987704865623843233 2838139 119 18408598167526156438 306946 40 17168132414099136629 312425 54 16950280750005866874 33532 11 9223228546624784073 3383291 50 8935001460292304381 3633792 109 18131359605524298638 3711267 37 18342748373574808937 397638 26 16660647362435406097 397830 11 17968671513380087531 4073 2 18413110546563506799 4169191 19 18413109446861325313 4258327 124 18201722869054485583 4403749 210 18113903784654939315 465052 167 10953455237387846594 5047190 47 18058724835557579481 5104073 3 14707793812581889427 5470011 282 11887666286569087026 5718773 13 9151177540776505443 5911458 16 18344149189510122033 59682541 35 17603873304128595601 6327066 14 18342740744915987750 6328613 192 18413389847663240785 > 540.25 29.77 2.97 1.11 28.71 1.2 -0.02 28.44 0.91 -4.25 0.33 1.24 -0.21 -1.28 > 1168.825 > 299.8 > 2 5 10 $$$$