382634 -OEChem-05221311303D 51 56 0 0 0 0 0 0 0999 V2000 5.1305 -2.3241 -1.7257 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1319 -2.3213 1.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1562 2.1485 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 2.1483 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 0.3965 -1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6555 0.3973 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 1.2641 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3426 1.2639 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0615 0.2763 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0617 0.2769 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 1.3696 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5997 1.3688 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -0.6277 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0312 -0.6266 1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5936 0.4489 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5932 0.4481 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 -0.5381 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3041 -0.5376 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9659 0.5675 1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9648 0.5656 -1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 -0.7765 1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6804 -0.7784 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3615 -1.4899 -0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3621 -1.4884 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7379 -1.3595 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7380 -1.3587 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 2.3904 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 3.0745 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0201 2.3898 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 3.0747 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6663 0.8966 -2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 -0.5814 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6665 0.8980 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 -0.5806 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 2.1531 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8085 2.1514 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 -1.3762 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -1.3742 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5436 1.3030 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8909 0.9309 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5432 1.3024 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8885 0.9269 -2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6963 -0.6558 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1550 -1.4722 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6949 -0.6584 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1533 -1.4753 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1899 -2.3565 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3488 -0.7344 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1902 -2.3557 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3492 -0.7320 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 25 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 11 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 382634 > 0.6 > 1 2 3 > 28 1 -0.57 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.14 17 -0.14 18 0.09 19 0.09 2 -0.57 20 0.14 21 0.14 24 0.42 25 0.42 26 0.06 27 0.06 36 0.15 37 0.15 38 0.15 39 0.15 4 0.14 5 0.14 6 0.14 7 0.14 8 -0.14 9 -0.14 > 2 > 8 1 1 acceptor 1 2 acceptor 5 3 4 6 8 10 rings 5 3 5 7 9 11 rings 6 16 18 20 22 24 26 rings 6 17 19 21 23 25 27 rings 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0005D6AA00000001 > 74.0811 > 40.825 > 10 15 18342162402902110168 106641 1 16200142231478216802 10670039 82 16660634134458451853 117089 54 17698172742887384054 11796584 16 18186516613792384427 11963148 33 18408597059583953690 12236239 1 15697999643223355657 12516196 113 18272367568521854712 12596602 18 15769777939906929498 12623949 98 17274272626240083254 12760667 363 18343023285666586097 12788726 201 15792004524396821620 12954195 1 18114177502693606173 13402501 40 18410858762958551598 13533116 47 17703790332011859240 13685833 64 18343582940937038048 13782708 43 18410573989446509382 14068700 675 17385441011954654804 14251752 14 17095235913187936071 14251764 18 15697994158628915136 14294032 229 16879335720450143101 14341114 328 15051734191933195740 14444916 359 17748835120790975931 14556957 393 15140963907044932175 14848160 23 18411135839888211968 14849402 71 15122928730016331186 15183329 4 15791728594280521783 15188451 53 18186515484949188810 15419008 91 18189030105969657645 15510800 12 18410864260516885346 16990350 14 16603203068042528709 18222031 100 17748549234312834020 18927931 339 17822013125519023747 19377110 9 15769777948401632730 19958102 18 17313376808120293523 20028762 73 17632858620480009062 2026 5 18410009944989656107 20281389 69 10807938167163639862 21033650 10 17095803214218217277 21130935 74 17918275324642642934 21150785 3 17240489121900621116 21623969 137 18131632275068719614 21682296 61 18130514037156855231 21781051 124 16951141680727354715 23198884 109 15068624890023268871 23522609 53 18122660268349740640 23559900 14 18041559255971865429 25122255 55 18409174320035244899 2838139 119 12468350254524010463 2916195 48 9871747983861519989 29717793 49 15719391712063509458 3004659 81 17458344160519860916 3383291 50 18334859450533418283 34797466 226 17968099762975340380 3663271 9 15770058328177819143 4073 2 18410857629113410009 437815 12 18411135848953413513 44880568 143 18113335280338224188 465052 167 18202284689283574956 5085150 59 18113611287700318963 5104073 3 17702949115538296864 5718773 13 18410572889945950795 5758199 1 15626218053127755128 58902169 19 14996282530789920714 59682541 35 18201709670857083146 59682541 52 14562525172441769330 59755656 215 18113896048453247371 59755656 520 12396302552149498505 636775 8 18198919028905693054 6608658 132 15647326395648088709 86090 222 18272103660389296006 > 543.91 19.26 2.04 1.36 0 0.15 0 11.47 0 0 0 -0.01 0.41 2.53 > 1232.405 > 286.7 > 2 5 10 $$$$