4789380 -OEChem-04232404313D 47 50 0 0 0 0 0 0 0999 V2000 0.2750 -0.7473 -2.3789 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9791 -3.5096 0.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7647 -0.0686 0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 1.4748 -1.7686 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4224 0.6192 0.8932 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 -1.6973 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 -0.2592 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 2.4226 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3147 1.9813 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 0.1242 -1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 -2.3360 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 -2.3214 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 -1.7408 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 -1.4839 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0861 3.7821 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 2.9291 1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -1.2221 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6698 -1.7080 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 4.7164 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 4.2908 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6266 -0.8517 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 -1.3582 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8229 -0.6580 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9445 -1.1438 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5211 -0.6188 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 -0.0629 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7481 -0.5696 -1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3241 0.0781 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4225 -0.0612 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 -3.3939 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 1.7974 -2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 4.1212 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 2.6122 2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0144 -1.2463 2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 -2.1177 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 5.7759 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 5.0194 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 -0.9571 2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 -1.8605 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2667 -0.2503 2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4308 -1.1468 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2116 0.4419 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1846 -0.4595 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2091 0.6925 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8785 0.5449 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3986 0.4130 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6116 -1.0778 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 12 2 0 0 0 0 3 25 1 0 0 0 0 3 29 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 31 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 3 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 24 2 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 26 1 0 0 0 0 21 38 1 0 0 0 0 22 27 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 26 28 2 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 4789380 > 0.8 > 1 14 12 8 6 9 16 5 13 3 17 11 10 4 2 15 7 > 44 1 -0.57 10 0.63 11 -0.18 12 0.47 13 0.03 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.63 6 0.03 7 0.44 8 0.12 9 0.18 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 13 17 18 23 24 25 rings 6 14 21 22 26 27 28 rings 6 4 5 7 8 9 10 rings 6 8 9 15 16 19 20 rings > 29 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 0049148400000001 > 107.2137 > 45.704 > 10006869 2 18339068277595570226 10165383 225 17107111931827373161 10930396 42 18194937804363903832 11582403 64 15548250806822923312 11646440 116 18337123305992612459 12156800 1 17611710493751473233 12166972 35 18130504228131818619 12516196 113 18411700993234098923 12788726 201 18335424522025706864 13004483 165 18266169539840138931 13132413 78 18410584976078328107 13134695 92 18409725145559733743 133893 2 17615380977091865606 13911987 19 18188507855532021326 14068700 675 18131060542149966169 14081887 123 18266457603370209800 14170010 4 18411697716806899115 14955137 171 18193863602119163546 15131766 46 16054880318164484890 15210252 30 18260832626610781932 15439362 3 18123467443450150617 1601671 61 18335420175002436322 17138139 8 17113490903213502037 17980427 23 17632589261921992209 20600515 1 18268451168528528062 20642791 239 17679611044893968572 21033648 29 17846491526580866867 21641784 216 18189069615721252356 21860390 5 18271806890437035829 23558518 356 17758113696541477042 23559900 14 18335978787856111667 283562 15 18336551504327923562 3493558 16 17603592885044278421 35225 105 17766567850026377024 465052 167 12175619602786085382 469060 322 18335146354295588744 6443956 14 18339642355672118600 70251023 43 18050286972777721819 81228 2 17971766475355682634 9981440 41 17192009330702617778 > 569.24 9.64 4.68 1.66 6.55 7.12 0.28 -5.35 0.7 -1.21 -0.87 -0.03 0.3 0.18 > 1262.404 > 301.9 > 2 5 10 $$$$