45527904 -OEChem-04262404333D 44 47 0 0 0 0 0 0 0999 V2000 4.6368 2.3725 0.6862 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7100 0.7797 -0.5282 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 -2.5735 -0.2435 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5499 -1.1887 -1.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 -1.5339 0.4364 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0832 -2.9742 0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -0.7506 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4317 1.0865 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4335 0.3185 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 0.5467 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5669 -1.3083 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8324 2.9326 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9774 1.9458 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8762 -1.5078 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4879 -1.9299 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 -0.9739 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8973 -2.0033 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4007 -0.8522 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3222 -1.1236 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 -1.5309 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6021 0.3461 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4871 0.8063 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9769 1.2511 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7473 2.1717 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2367 2.6165 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1219 3.0768 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 1.1568 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6425 3.2073 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0588 3.8465 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9043 2.3922 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1397 1.6387 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6948 -2.5201 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 -1.3923 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 -3.0335 1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9220 -1.5732 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 0.1105 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1939 -1.7090 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1246 -1.3858 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3952 -1.8182 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9792 0.1113 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 0.9073 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4361 2.5302 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7504 3.3213 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3243 4.1400 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 20 2 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 39 1 0 0 0 0 6 15 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 16 1 0 0 0 0 10 27 1 0 0 0 0 11 18 2 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 45527904 > 1 > 1 71 70 12 35 10 48 20 61 62 84 54 41 78 22 72 59 28 13 25 7 30 42 34 46 79 55 66 68 4 52 6 23 63 51 49 77 33 36 16 44 53 8 60 76 64 80 3 9 85 69 39 29 58 67 37 14 26 19 43 38 2 24 47 81 75 32 57 21 74 83 31 73 45 27 56 11 40 65 5 17 82 15 50 18 > 36 1 -0.36 10 -0.15 11 0.09 12 0.28 13 0.28 14 -0.15 15 0.11 16 -0.15 17 0.24 18 -0.15 19 0.44 2 -0.36 20 0.57 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.15 3 -0.02 32 0.15 35 0.15 36 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.73 6 -0.41 7 0.05 8 0.08 9 0.08 > 6.8 > 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 3 6 11 15 18 rings 6 1 2 8 9 12 13 rings 6 21 22 23 24 25 26 rings 6 7 8 9 10 14 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02B6B36000000001 > 59.4872 > 45.715 > 10 15 18040719152274069025 10554248 39 17346044363696348710 10763959 59 18408890659289218388 10883706 163 17895188943740870645 11135609 201 18334012792404343563 11393246 34 9727638302081469689 11408170 132 18336558192404692740 11796584 16 10807670951426221431 12857493 111 17909552762141096142 12895837 130 18341332296601359797 13167372 99 18408601461755503258 13690498 29 17416673847429483911 13782708 43 9151177545287770166 14202776 33 17988353893073279359 14347329 18 18410284831063502817 14394314 77 18340210679448123233 14556957 393 16558484040243401145 14598715 104 18200302342601388064 14931854 50 17917725634171038968 14950920 106 13623543346328003829 15183329 4 17346883334228679659 15510800 12 11167646721102420597 15519825 34 15864649374462349257 15604295 49 18195243554602285408 15980000 95 17183618793835884355 17857418 61 10015574009370112447 18608769 82 18337394946159074451 19438510 23 18186521003491768827 195137 95 18270387400369093528 20058555 10 18409729543537893877 20281389 69 18260547805764811971 20691028 202 18339922598689807353 20715895 44 18411982486049665682 21033648 29 18339072809081077224 21298829 104 18410014364188561716 21424621 283 18259705600984768667 21585482 111 18262799558371534141 21774942 28 18060138692020678160 23569914 152 17411635601255398302 2748736 6 18409720768565981417 2838139 119 18410568504831489710 3418910 222 17462580716518962269 437815 12 10087636005380123773 465052 167 10881396535248252394 5104073 3 17749103391914709259 5385378 56 17895189979049391842 563151 74 16805321067858032713 636775 72 18266456684416682576 7808743 9 18408036313079799235 > 501.63 21.54 3.61 0.96 3.08 1.16 0.05 19.98 0.88 0.95 -0.18 0.62 0.05 1.02 > 1097.952 > 270.5 > 2 5 10 $$$$