13918856 -OEChem-06022507533D 47 49 0 1 0 0 0 0 0999 V2000 -2.4142 0.4854 -0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2851 -0.0062 1.3172 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6392 0.4606 0.0961 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3397 -0.9269 -0.5563 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0359 -1.3930 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -0.0976 0.7409 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7333 0.4628 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1466 0.4411 0.4543 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1816 1.6102 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 1.0006 -0.1536 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5912 -1.7637 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7077 -0.7294 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2841 1.4825 -1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -2.5390 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 -1.9441 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.7272 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 2.2048 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3604 0.0141 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5389 -0.4895 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 -0.8051 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 -0.3912 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 1.4569 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 -0.1871 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 0.1845 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8076 1.6483 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 2.5710 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7176 -2.5610 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5974 -2.2168 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -1.1104 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 -0.4364 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6302 2.4416 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 0.7996 -2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 -3.4446 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9103 -2.8012 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 -2.2812 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4844 -2.8472 -1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0651 -1.2471 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 -2.2269 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9453 2.0144 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4972 2.5518 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9669 1.6029 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 2.7693 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0879 1.9299 1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8734 2.9016 0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -1.2695 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0079 0.3384 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2705 -0.9193 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 M END > 13918856 > 0.6 > 2 1 > 5 1 -0.43 10 0.28 18 0.66 19 0.06 2 -0.57 > 3.6 > 4 1 2 acceptor 3 5 14 15 hydrophobe 5 3 4 8 11 12 rings 8 3 4 5 6 7 9 10 13 rings > 19 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 00D4628800000002 > 89.0388 > 20.35 > 10863032 1 17417809599304909422 10948715 1 18413387657166739452 10967382 1 18410574015516961076 11132069 177 18337103565979813808 11578080 2 16483869145368282851 11680986 33 18336276737815725066 11806522 49 18412822512695955135 12011746 2 18335706052821363380 12236239 1 17989208157857433199 12403259 226 18191299382610853030 12403814 3 18260818324005695932 12423570 1 10947323402251089754 12491281 212 17846787329177800274 13140716 1 18049723220002207720 13172582 1 18333735731751711580 13380535 76 18338796818598378530 13581323 91 18412824698554805308 13583140 156 16805596027264138712 14289901 80 18201999897874894976 14787075 74 18270674406498471393 14993402 34 18187367635887208852 15309172 13 18410016519960976739 15536298 74 18343865511146181662 15775835 57 18131635590603928865 16945 1 18201429277352293870 18186145 218 18130511821048506676 19422 9 17703512108103734867 200 152 18341607101631158869 20510252 161 18413669097536298936 20645477 70 18269547256961828895 21501502 16 17974566892806191051 22344851 262 18264488554222911460 22344851 341 18122626054787025146 2334 1 17617662493599830556 23402539 116 18336535097119965876 23419403 2 16468047194582348948 23559900 14 18130221683803476144 2748010 2 18191301585544227076 2871803 45 18337383851667367071 296302 2 17967533488590260837 3060560 45 18187635908319340775 3286 77 18341610357179322548 69090 78 18272085015397479006 > 379.27 6.11 2.31 1.17 1.68 0.44 0.08 -0.56 -0.24 -0.54 0.01 0.33 0.01 -0.05 > 805.675 > 215.9 > 2 5 10 $$$$