637098 -OEChem-03292407063D 56 60 0 1 0 0 0 0 0999 V2000 2.4947 2.1981 -1.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -3.5551 -3.0787 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 -4.5386 1.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8928 1.1981 2.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2607 -2.2284 1.7984 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1625 1.9856 -0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 0.1440 0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9688 0.8665 -0.7462 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6959 0.9761 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1335 2.1267 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7696 -1.3339 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 0.9553 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 0.7797 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2583 3.1109 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5566 1.7560 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 -2.2661 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -1.7684 -1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2517 -0.0339 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 2.0260 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 2.9145 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 -3.1324 -1.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8026 -3.6301 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4642 0.0479 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7412 2.1078 1.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 1.5760 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 -4.0632 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7090 1.1187 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5847 0.3914 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0233 0.2123 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9136 1.1962 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4572 -0.9362 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8188 -1.1052 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2752 1.0272 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7278 -0.1235 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0362 0.3013 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1586 0.3787 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 -0.1093 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6123 4.0084 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0687 -1.9306 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 -1.0517 -2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0725 -0.8738 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 2.8022 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8058 3.6777 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2097 -0.7294 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9253 2.9430 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 2.4990 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5093 -5.1262 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0132 -0.5329 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 -2.7794 -3.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 -4.0649 2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4417 0.4317 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6037 2.0949 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7505 -1.7024 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7877 -0.2615 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4985 -2.7984 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0589 1.7047 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 21 1 0 0 0 0 2 49 1 0 0 0 0 3 22 1 0 0 0 0 3 50 1 0 0 0 0 4 27 1 0 0 0 0 4 51 1 0 0 0 0 5 32 1 0 0 0 0 5 55 1 0 0 0 0 6 33 1 0 0 0 0 6 56 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 20 2 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 19 24 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 26 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 25 28 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 34 54 1 0 0 0 0 M END > 637098 > 0.8 > 1 4 5 6 2 9 8 7 3 > 54 1 -0.36 10 0.08 11 -0.14 12 -0.14 13 -0.15 14 -0.15 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.18 26 -0.15 27 0.08 28 -0.18 29 0.03 3 -0.53 30 -0.15 31 -0.15 32 0.08 33 0.08 34 -0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.53 50 0.45 51 0.45 52 0.15 53 0.15 54 0.15 55 0.45 56 0.45 6 -0.53 7 0.29 8 0.42 9 -0.14 > 4.6 > 11 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 5 1 7 8 9 10 rings 6 11 16 17 21 22 26 rings 6 12 18 19 23 24 27 rings 6 29 30 31 32 33 34 rings 6 9 10 13 14 15 20 rings > 34 > 2 > 0 > 1 > 0 > 0 > 1 > 100 > 0009B8AA00000001 > 106.2211 > 55.925 > 10190108 129 18261110747344790886 10258939 38 17822565019362325744 10653451 467 18342183228930067998 11135926 11 18337659871982962119 11421498 54 17489595506707280208 11607047 141 16485596233664676791 11719270 70 18335142007113159025 11828422 8 14131349595469949471 11963148 33 18113614590493233203 12047536 79 17844547509220192673 12166972 35 12973605538706627021 12202916 173 17967812777650158195 12977781 61 17316741201815555790 13383668 254 17845352471021092329 13540713 4 18048027480766676484 13692114 37 18339361975690762538 14028597 1 17561369456630775536 14863182 85 18335150790616705148 14910700 183 18337946887647105224 15183329 4 12757140290705696569 15347590 135 18130793373366583529 15419008 42 18044081377317360701 16728300 4 17533469289769278656 17852330 53 18058457495459723299 1979834 28 18341621420740972021 20028762 73 18410016567284757806 21197605 99 18337398247965694203 21521721 280 18130785698460459080 21781051 124 18335432279079625958 22224240 67 18201432605915375752 2260408 40 18198369306812694193 22956985 138 17826506666265162498 25222932 49 18259704519254721151 255183 313 18270101531440027444 3178227 256 18411416237282370912 4093350 32 18059018281213771779 4173938 188 17702657904287957347 4340502 62 18059858376416027452 4461854 278 18269005330979673659 4874694 18 18408316671797269477 5104073 3 18268998579469926121 563151 248 17846495963276341046 57359948 33 17313670335360196111 59755656 215 18334297535007023741 6376802 90 17606947400748100797 > 664.49 20.12 4.63 1.68 28.55 5.47 -0.4 -6.77 12.74 -3.2 -1.24 -1.37 1.01 2.97 > 1486.708 > 352.4 > 2 5 10 $$$$