51066491 -OEChem-04242420023D 61 64 0 1 0 0 0 0 0999 V2000 -3.5643 1.8397 1.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6467 -1.9140 1.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 0.4670 -1.8508 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5962 -1.4187 -0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2973 -2.1998 -1.2796 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7935 -2.4586 0.8115 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 1.2498 0.7857 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3121 1.5719 -0.4379 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1868 1.4337 -0.1470 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5071 -0.0359 0.2928 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5928 1.6006 0.2209 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9433 -0.2158 1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 -0.2463 0.5772 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5473 -0.5070 1.4357 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8415 2.9255 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 2.8813 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0225 1.8180 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 2.1396 2.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8799 0.3254 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5089 1.7059 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 -1.7663 0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5002 0.4739 1.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 0.5269 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8369 -2.1230 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9031 -0.3124 -1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3993 -1.6109 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1089 -0.4615 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4381 -2.3731 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8729 -3.3157 -1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5332 0.8525 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 2.1241 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2757 -0.6783 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 -0.8888 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 -0.5014 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8371 -0.0254 2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6588 3.0832 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 3.7526 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 2.9085 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6404 3.7778 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8055 2.8496 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 1.1768 -2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 1.8395 2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 2.0722 2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 3.1989 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0686 1.9786 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 2.4398 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 -2.1362 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 -2.3260 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 0.4413 2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 1.5298 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 0.0080 2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4802 1.1538 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 -3.2132 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4222 -1.7081 1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 -2.1371 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 0.1225 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5666 -0.9689 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9703 0.0793 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 -3.8220 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5432 -4.0693 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4118 -2.7658 -2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 52 1 0 0 0 0 2 14 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 26 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > 51066491 > 0.8 > 1 7 2 30 28 10 24 27 4 23 13 33 12 31 20 15 6 18 3 16 32 17 8 19 21 22 25 9 29 34 11 5 14 26 > 21 1 -0.68 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 52 0.4 55 0.4 56 0.15 6 -0.57 > 5.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings > 29 > 6 > 1 > 0 > 0 > 0 > 1 > 10 > 030B367B00000001 > 89.817 > 55.915 > 10622 236 18116979023186514010 10693767 8 18267015245055945791 11135609 187 17898295158736996917 117089 54 18268154326233809319 11763715 3 18263099797728012949 11796584 16 18128821833248580980 12422481 6 17489875946776655863 12592606 108 18339923831804474095 12633257 1 14979668940216466663 13103583 49 17488757799749901715 13224815 77 18337386054880478072 13383661 66 17845391997911001758 13583140 156 15983686725079902816 13690498 29 18187074093023419039 13782708 43 17775283859088806270 14251764 30 18059855116667997927 14347332 77 18408038490011020167 14466204 15 10231758885895998243 14739800 52 10665232604850939646 14950920 106 16343702162103915267 14951699 99 9655573037190448090 15163728 17 12757419515351100261 15238133 3 11095883800295978642 15788980 27 15194704715917769432 17349148 13 18114745936871514424 17492 89 18411134723497460582 17909252 39 18342176682856375642 20028762 73 18410571786503664454 20739085 24 12391250342910152353 20775438 99 17905313383926553383 20775530 9 18409438207416420435 22393880 68 17968367979250539957 22950370 63 18341334500288931719 23379529 103 18193841663821873491 23559900 14 18339917118100469688 23569914 2 13697843029043277742 2748736 6 8646506089385841943 2838139 119 14129328594398160143 3004659 81 18114456846870347559 392239 28 14404894753098697270 46194498 28 16952245663347176055 463206 1 18190461756487954195 5104073 3 17704072884703718736 6086070 43 14418139543397543286 6669772 16 17833548272871725661 7970288 3 18270958080873614623 > 561.59 12.88 3.48 1.69 2.69 0.7 0.31 14.06 -4.42 3.4 -0.72 -0.25 -0.12 -1.1 > 1200.797 > 307.4 > 2 5 10 $$$$