3519010 -OEChem-04252408253D 47 50 0 0 0 0 0 0 0999 V2000 -1.1744 2.1153 0.1424 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7901 2.1402 -1.1633 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 -2.5336 0.6864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 2.4908 -0.9668 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 1.9975 1.5101 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0183 3.3449 -0.6106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 -1.8291 0.0997 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -3.3605 -0.1052 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 0.8166 -0.7886 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 -1.7256 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1398 -3.0902 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5423 -2.0484 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5392 -3.3839 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 -0.8987 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 0.3692 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8656 -3.6781 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 -1.3815 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 -0.4440 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8113 1.3429 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1608 0.8688 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 -0.8825 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 1.7434 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7277 -0.0091 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5306 1.3014 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9473 1.8878 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 1.5541 1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1049 1.4976 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2762 1.7948 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 -0.7293 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9237 -2.4302 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -3.9038 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5638 -3.0525 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2698 -2.0484 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 -1.2656 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 -2.6491 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 -4.3720 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2016 -2.9525 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6016 -3.7010 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 -4.6739 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2617 0.0536 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 -1.8993 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1195 2.7698 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7263 -0.3518 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3753 1.9796 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 1.3542 2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9227 1.2505 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2029 1.8251 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 3519010 > 0.8 > 1 17 27 14 31 12 28 9 11 21 32 30 8 13 26 20 22 2 23 6 7 4 19 10 24 18 5 15 29 16 25 3 > 36 1 1.5 10 0.37 11 0.37 12 0.27 13 0.27 14 0.11 15 0.21 16 0.27 17 0.47 18 0.09 19 0.47 2 -0.08 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.02 26 -0.15 27 -0.15 28 -0.11 3 -0.57 4 -0.57 40 0.42 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.65 6 -0.65 7 -0.84 8 -0.81 9 -0.75 > 5.2 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 5 2 25 26 27 28 rings 6 14 15 17 18 19 20 rings 6 18 20 21 22 23 24 rings 6 7 8 10 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0035B22200000001 > 75.5729 > 55.866 > 10675989 125 17328300763144060453 10871710 139 18192723455826229614 1100329 8 18410857689417291656 11370993 70 18263925441003061353 11513181 2 18130790010491957119 11578080 2 17845078748607076872 12107183 9 18265044739925251634 12156800 1 18124283199277734707 12236239 1 17987793008287249301 12597179 24 18131357371196968862 12788726 201 18050863405091109038 13052359 8 18410856581431254119 13140716 1 18337956804468316912 138480 1 16969985866491037999 14765038 42 18200890482706870161 14787075 74 18059566936962475617 14790565 3 18411139117107001740 14866123 147 18336260172243357442 15131766 46 15576716987457499126 15219462 58 16415204429623757154 17138139 8 17842238641911918695 17492 54 18263907913805470469 20028762 73 17984410855070744807 20197701 30 18262515888386251961 21133410 90 17345477162531978155 21197605 99 18336559269940135355 21202864 24 18411139121295999617 21236236 1 18411698828533457167 22113638 7 18408045108576975773 23227448 37 18410012130478052461 23419403 2 17130419314324269544 23559900 14 17472975104342905509 25147074 1 18114743832912493660 335352 9 18336828590159177326 338550 245 18187935014068145364 350125 39 18338518659336342483 38695281 34 18266175029283122621 4340502 62 18339929220737904929 469060 322 17095516331618867495 474229 33 18337954493659542329 5104073 3 18337376241581470064 5171179 24 17770773816910284512 5486654 2 18341052925995697493 56633871 153 17900802883257299834 58260988 647 16556801659120563774 59755656 520 18410573959735114620 6287921 2 17624987032453520979 6438718 38 18060415841849238351 7164475 11 18339080514268418726 7471813 234 17981600777710675654 > 545.51 10.65 4.62 1.09 5.1 3.5 -0.09 -4.68 -1.04 -4.93 0.98 -0.76 -0.14 -0.97 > 1164.499 > 303.7 > 2 5 10 $$$$