5755079 -OEChem-03192405433D 47 49 0 0 0 0 0 0 0999 V2000 -2.4638 1.6795 0.8884 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 -0.3969 1.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 -1.3453 0.6409 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 -0.9505 -0.4931 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7045 0.8746 0.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 -2.1467 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1667 -1.8553 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 1.0169 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8347 -0.2767 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4664 -0.1667 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 -0.3172 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -0.2029 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 -1.5514 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8735 -1.8924 -1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3081 2.1630 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 0.6206 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -1.1379 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7495 0.6578 -1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0284 -1.1007 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7608 2.3620 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1774 -1.2807 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2418 -1.6216 -1.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0554 -0.1627 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8939 -1.3158 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 3.2039 -0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8102 3.0404 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7435 2.1028 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4008 -2.6315 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 -2.8418 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6779 -0.6791 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 1.7129 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 3.0233 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2639 -1.5231 1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3754 -2.1272 -2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.2818 -1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 -1.8400 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1668 1.3571 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6647 -1.7745 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6849 -1.0423 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7995 -1.6480 -2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5124 0.5582 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3008 0.1251 -1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5063 -1.1459 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9590 -1.1043 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1489 3.8611 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7011 3.5449 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4766 1.6619 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 27 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 12 23 1 0 0 0 0 13 21 1 0 0 0 0 13 33 1 0 0 0 0 14 22 2 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 25 2 0 0 0 0 21 24 2 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 5755079 > 1 > 1 32 24 18 14 20 8 30 13 25 5 23 26 11 21 29 31 15 27 16 3 6 28 19 10 22 17 2 7 4 9 12 > 42 1 -0.28 10 0.62 11 0.54 12 -0.14 13 -0.15 14 -0.15 15 -0.11 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.01 3 -0.57 30 0.37 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 -0.73 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.54 6 0.44 7 -0.14 8 0.12 9 0.09 > 8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 20 25 26 27 rings 6 7 13 14 21 22 24 rings 6 9 12 16 17 18 19 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0057D0C700000001 > 75.9689 > 40.602 > 10554248 39 16298391219936875926 10595046 47 18333734607330168532 10670039 82 18408884031980548758 10838868 160 17913201242766108560 11101153 10 18263086659739363684 11135609 187 17240475923392553370 11315181 36 17676213502698546738 11756154 5 18042410303841795419 12107698 1 18412543249659232412 12236239 1 18186803548495317816 12760667 363 18341612650338684103 12788726 201 18335412461399175467 13631057 29 18412542111207945329 13782708 43 17775282777152627806 14068700 675 18060137691266813897 14294032 229 18265618680447028565 14347332 77 18411976974878780549 14508225 48 18335413612709230765 14856354 85 18339083795212632663 15183329 4 18333728035524173870 15250474 111 18187354399331474122 15276724 80 18411980303589529844 15461852 350 18413394229421426396 1577012 14 18114465570629186680 16087824 20 18337670807925193933 17492 89 17622718035670722719 17980427 23 17967828123446961324 20775438 99 16687064491368154639 21033648 29 12829778491998066372 21236236 1 18411138017563322553 21267235 1 18338801216798091363 21641784 216 18186811278613979956 21792961 116 17967246512346331291 23559900 14 18195804295986838280 25147074 1 18041831814849209898 255183 451 17910106147213321263 335352 9 18411695488135526133 350125 39 18411702097051224193 397830 11 17988628736699469448 504579 68 17968109642238391494 5104073 3 18339632366242450200 5171179 24 18129088082245234361 5969126 39 18411416223959372284 7237137 82 18413108350932384932 > 528.08 16.89 3.08 1.16 26.86 2.32 -0.06 -6 -3.02 -5.66 -0.41 -0.69 -0.31 -1.21 > 1147.749 > 287.1 > 2 5 10 $$$$