69754026 -OEChem-05082406513D 44 45 0 0 0 0 0 0 0999 V2000 4.5442 0.7211 0.0369 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0194 -1.0874 0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 -2.4560 -0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1228 0.5186 2.4638 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 0.0040 2.2878 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0595 -0.0974 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 0.6552 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6032 1.3394 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3285 1.7186 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 -0.6841 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9959 -0.3529 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 -0.3649 1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 0.9307 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9646 -0.1025 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7967 -1.7185 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 -1.4277 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9312 3.1637 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 0.2340 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 0.3380 -2.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 0.4073 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 1.7574 -2.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 -3.7783 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 0.2818 1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3737 2.1000 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8677 0.3106 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4695 -0.2088 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3526 -1.3897 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1468 -0.2292 2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6738 0.2977 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1625 -1.4021 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 1.9601 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -2.7279 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4749 3.4253 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 3.3858 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7926 3.8264 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 -0.3422 -2.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8572 0.0036 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 2.4585 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6686 2.1043 -2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 1.7950 -3.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 -4.4676 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 -3.9851 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 -3.9830 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9862 0.4427 3.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 44 1 0 0 0 0 5 23 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 69754026 > 0.8 > 1 3 4 2 > 24 1 -0.15 10 0.08 13 -0.15 14 0.03 15 -0.15 16 0.08 17 0.14 18 -0.17 19 0.14 2 -0.36 20 0.16 22 0.28 23 0.71 24 0.15 3 -0.36 31 0.15 32 0.15 4 -0.65 44 0.5 5 -0.57 6 0.42 7 0.03 8 -0.29 9 -0.17 > 4.4 > 9 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 23 anion 3 6 11 12 hydrophobe 6 2 6 7 8 9 10 rings 6 7 10 13 14 15 16 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 04285CAA00000001 > 76.6186 > 45.757 > 10366900 7 18273490187247445011 11132069 177 18272367594576235117 11725454 13 17274523426138365130 12236239 1 17749389286844854580 12403259 415 18130505254012103152 12553582 1 18338527417064887277 12596602 18 17530682151787982328 12633257 1 17985803021474544552 12788726 201 17538857183923458330 12839892 36 18337941355302148451 13140716 1 18196097870287016921 13224815 77 18341051826800015749 13533116 47 15864074282346276593 13965767 371 17969785164283171548 14081887 123 18272363132105591681 14178342 30 18264206902936666545 14223421 5 18197216949601228913 14251739 40 16153427263758453337 14787075 74 17559943497698103401 14790565 3 18122095184461899909 16752209 62 18409451375559114933 16945 1 18411705400302743175 17349148 13 18260820497485877719 1813 80 17168698606309786450 18186145 218 17561091280347092353 18681886 176 18262530289791553452 20028762 73 17842283854928382439 20600515 1 18128820917941122473 20645477 70 14851602198042521576 20715895 44 17533480254731660285 22149856 69 18050300176873383121 2334 1 17835244824098214639 23366157 5 17898304817664485366 23419403 2 16683967720893477074 23557571 272 18131073727362110333 23558518 356 18044669602820670929 23559900 14 18192435169242514207 2748010 2 18194122902532418695 3052486 1 18195804291602511855 350125 39 18196382415748820599 352729 6 18262816183988924463 394222 165 17532666826068637516 4072396 5 18261661619786553899 4409770 3 16023942920426417886 474 4 15840975793319305400 484985 159 14785125536275302344 5104073 3 18268999679186892803 5265222 85 18270691991096836582 633830 44 17275100652046081577 6442390 28 18130502028391521322 7364860 26 18128256671023667974 7808743 9 18125995216745831328 81228 2 17625232579533272662 > 442.58 8.52 2.7 1.88 4.65 1.34 0.38 -1.66 1.69 0.03 -0.84 -2.61 -0.6 -0.33 > 940.731 > 250.8 > 2 5 10 $$$$