60189999 -OEChem-04192421523D 66 71 0 1 0 0 0 0 0999 V2000 5.0321 -0.0343 2.4291 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8753 -0.0537 -0.3298 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3275 0.3807 2.4898 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 1.3601 -1.8628 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 -5.4650 -0.8799 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9717 2.4871 0.6703 N 0 0 2 0 0 0 0 0 0 0 0 0 1.2163 1.2377 -0.1818 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5072 -1.2144 0.3691 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 0.7462 0.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 1.2340 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5608 2.3874 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 1.6009 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 1.0390 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 -0.0569 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4578 3.4565 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7566 1.2521 0.9254 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0871 2.9373 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 0.0310 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7797 3.9442 -2.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3721 2.6589 -1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 -1.3896 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5056 -2.1006 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1845 1.2027 2.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 1.1305 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 -2.0844 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9092 -1.5744 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 -3.4679 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1884 -3.4517 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 -4.1315 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8156 0.5416 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5926 0.1507 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4102 0.7310 -1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7113 -6.1048 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9640 -0.0503 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7816 0.5302 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5585 0.1395 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 2.2453 2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 3.3489 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2315 0.9801 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 2.6561 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 1.8138 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 0.0558 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8861 4.0264 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6738 1.2786 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 3.7789 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 2.1569 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4381 4.7991 -2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0140 3.8826 -3.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0091 1.7357 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4268 2.6505 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4724 2.1983 2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4005 0.8086 3.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 -1.5794 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1342 -2.0129 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5331 -0.7015 0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1111 -2.2984 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5508 -3.9527 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7236 -3.9820 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0725 0.5905 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5924 0.3589 3.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 1.0329 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5553 -7.1582 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4051 -5.6977 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1255 -6.0818 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5689 -0.3545 1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2461 0.6775 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 36 1 0 0 0 0 3 23 1 0 0 0 0 3 60 1 0 0 0 0 4 24 2 0 0 0 0 5 29 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 24 1 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 9 24 1 0 0 0 0 9 30 1 0 0 0 0 9 59 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 25 28 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 32 35 2 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 2 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 M END > 60189999 > 1 > 1 46 22 3 34 17 43 16 41 44 21 51 7 35 33 28 39 50 6 40 29 18 8 20 47 38 14 30 19 49 53 31 36 32 42 5 9 23 24 15 37 12 10 11 52 45 13 27 26 48 25 2 4 > 48 1 -0.19 10 0.16 11 0.27 12 0.22 13 0.22 14 -0.16 15 -0.19 16 0.45 17 0.37 18 -0.33 19 -0.2 2 -0.19 20 -0.2 22 -0.15 23 0.28 24 0.69 25 -0.15 26 0.26 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 0.12 31 0.19 32 -0.15 33 0.28 34 -0.15 35 -0.15 36 0.19 4 -0.57 43 0.1 47 0.1 48 0.1 49 0.1 5 -0.36 50 0.1 53 0.15 57 0.15 58 0.15 59 0.37 6 -0.81 60 0.4 61 0.15 65 0.15 66 0.15 7 -0.51 8 0.05 9 -0.55 > 8.8 > 12 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 1 9 donor 4 7 10 12 13 rings 5 8 14 18 21 22 rings 6 21 22 25 27 28 29 rings 6 30 31 32 34 35 36 rings 6 6 10 11 14 16 18 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03966D2F00000001 > 107.4213 > 61.076 > 10290309 65 18268437849329183942 10411042 1 17837773692000133007 10483366 6 18266721624465129775 10622 236 18118398690835758182 10940486 97 18334295409410156540 11991303 11 18335136492390956174 12422481 6 17969220045233186366 12522641 33 18190732039355099973 12597179 24 18272087137358996886 12988421 55 18270413676519866297 13911987 19 18340199675261414501 14856354 85 17459208393781010635 14866123 147 18199478829846388483 15001296 14 18122058964949094368 15021287 119 17676213502387726676 15042514 8 18125725831717183467 15230672 131 18339926988357503638 15320294 125 18334013895841835414 15324884 4 17247545586018321325 15361156 5 18044103564991498424 15439362 3 17760362198290050309 15484559 13 14646910233437017222 19958102 18 18412267211863062606 20511986 3 17967808337218904632 20609170 92 18263079929830845397 20771845 38 18342469101610210579 21716022 299 12257309047690269097 23559900 14 18129096912993212032 3103668 31 18265883834964447695 3383291 50 18200601413964761939 3882209 13 16764478875738602430 4015057 19 16558454383726440928 4017518 198 18339356341273854582 4394409 98 18336823083231083772 4409770 3 18409444813196940999 44802255 64 18334294223555713772 504843 32 18260825960937446599 5080951 261 17917418869725087911 5085150 59 18337941308199276555 508706 21 18272660081875967358 5265222 85 18336553810973300788 5372103 7 16880174630621187669 6058803 2 17905346360933255173 6669772 16 18199755739019175671 6691757 9 18343582924020997728 9961470 85 18269548348295744838 > 688.78 16.65 6 1.82 41.59 10.34 -0.4 -8.48 -0.01 -12.2 3.75 -1.36 -1.34 0.83 > 1509.482 > 378 > 2 5 10 $$$$