20055008 -OEChem-04192413523D 55 58 0 1 0 0 0 0 0999 V2000 -2.8855 0.0701 -1.9644 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -2.0309 1.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9397 -0.0574 0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8101 -2.2664 -0.4425 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 -0.1977 -1.6882 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 -0.1549 0.1996 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8156 1.0480 -0.1189 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5644 0.9576 0.5503 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2873 -0.3397 0.0415 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0418 -1.4235 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0219 0.2863 -0.5649 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3931 -1.6098 0.2063 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7639 -0.4551 0.5932 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6969 2.2652 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 2.2158 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 1.7824 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 -0.3032 1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 2.1157 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 0.8600 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -0.6790 2.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2636 -0.4474 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 -1.6403 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6006 0.9363 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1159 2.5920 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5852 -1.5709 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6241 -1.6807 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 -0.2725 -1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 1.0592 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 0.9077 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -0.2123 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 -1.3835 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -2.3051 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 -2.4354 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 3.1407 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 2.5099 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 3.0987 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 2.3826 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6494 0.5198 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5926 -1.2316 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 -0.3307 2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8141 2.1168 1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 3.0115 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -0.0052 2.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -1.7031 2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8716 -0.5135 2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 -2.6292 0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 0.5732 -2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 -2.8488 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0744 1.8865 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0741 2.2210 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0380 3.6514 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0422 -2.4607 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 -2.4143 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 -1.4102 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9861 -3.0579 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 47 1 0 0 0 0 2 12 1 0 0 0 0 2 48 1 0 0 0 0 3 21 2 0 0 0 0 4 26 1 0 0 0 0 4 55 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 33 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 24 2 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 26 1 0 0 0 0 22 25 2 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 20055008 > 0.8 > 1 2 > 27 1 -0.68 11 0.48 12 0.28 13 0.28 14 0.14 16 -0.28 18 0.14 19 -0.28 2 -0.68 21 0.45 22 -0.29 23 -0.14 24 -0.3 25 -0.14 26 0.34 27 0.54 3 -0.57 4 -0.68 46 0.15 47 0.4 48 0.4 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 55 0.4 > 3.2 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 11 14 16 rings 6 13 19 22 23 25 27 rings 6 6 7 8 9 10 12 rings 6 8 9 13 15 18 19 rings > 27 > 7 > 0 > 0 > 0 > 0 > 1 > 9 > 013203E000000001 > 86.747 > 61.008 > 10366900 7 18040434421026371891 10498660 4 17894906291958528892 10670039 82 18113901533622161916 11796584 16 15913612761397339924 11961588 58 17386010628324442422 12011746 2 18260270767151519462 12236239 1 17489314113145082529 12403259 226 18412819179369368913 12403259 415 18272366464520171944 12553582 1 18341603815670070856 12916754 54 18273495693369267873 13140716 1 17616520096502402696 13224815 77 18187361008652528673 13533116 47 17703228554194321032 13583140 156 12757160090520027765 13944108 23 16244043162449629133 14787075 74 18261109716278190371 14790565 3 18263934245554474180 15142383 8 15195017015341883890 15196674 1 18411134710454530264 15238133 3 18042114376516047320 16752209 62 18409725141048222480 16945 1 18339910567599538394 17349148 13 17967812743195291571 17492 89 18341041960959995687 18186145 218 18114736045271817500 18608769 82 18189907576456643106 19591789 44 18412259541041025787 19862831 5 18412263896348977528 200 152 17775286083717834673 20028762 73 18130499829469032367 20691752 17 17385438787171942704 20871999 31 18334863809676419710 21033648 29 18335697247769544088 21267235 1 18341056310988810199 21857420 4 15545384328395572150 221357 26 18413387652602727445 22393880 68 18409441462426462052 23522609 53 18054261866194013584 23559900 14 18130498670112250440 23569914 152 17549795825981588863 350125 39 18410578362372349009 4280585 95 17335909985057225366 46194498 28 18131358544181775044 5104073 3 18342730797861180705 59755656 215 18410009927624209383 633830 44 18335414621661918076 9709674 26 18410290358412086064 > 526.3 11.7 2.49 1.36 1.53 0.63 0.25 -2.75 -4.42 -1.48 -0.01 0.62 -0.34 0.11 > 1142.394 > 283 > 2 5 10 $$$$