10429214 -OEChem-04252421343D 37 41 0 0 0 0 0 0 0999 V2000 -1.3507 -0.8499 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3498 -0.8509 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 1.6276 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7629 1.6256 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3637 3.9671 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 -3.1887 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4945 1.6031 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8679 -0.7680 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5013 -3.1647 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 0.3578 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 0.3572 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3910 1.5688 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 1.5677 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 2.7795 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 -0.7912 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 2.7789 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7198 -0.7931 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 0.4193 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4204 -1.9974 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 0.4290 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 -1.9997 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8049 0.4322 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5066 -0.7736 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8137 -1.9897 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8154 -1.9864 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5056 -0.7774 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 3.7161 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8808 -2.9442 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3439 1.3760 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3596 -2.9278 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5931 -0.7744 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7176 4.6941 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8048 -3.0086 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4480 1.4115 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1872 -1.6868 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4548 -2.9724 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 5 14 1 0 0 0 0 5 33 1 0 0 0 0 6 20 1 0 0 0 0 6 34 1 0 0 0 0 7 21 1 0 0 0 0 7 35 1 0 0 0 0 8 24 1 0 0 0 0 8 36 1 0 0 0 0 9 25 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 19 21 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 M END > 10429214 > 0.6 > 1 > 37 1 -0.17 10 0.08 11 0.08 12 0.08 13 0.08 14 0.08 15 0.08 16 -0.15 17 0.08 18 0.08 19 0.08 2 -0.17 20 0.08 21 0.08 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.17 30 0.15 31 0.15 32 0.15 33 0.45 34 0.45 35 0.45 36 0.45 37 0.45 4 -0.17 5 -0.53 6 -0.53 7 -0.53 8 -0.53 9 -0.53 > 0 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 1 3 10 12 15 18 rings 6 10 11 12 13 14 16 rings 6 15 18 20 23 24 26 rings 6 17 19 21 22 25 27 rings 6 2 4 11 13 17 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 243 > 009F231E00000001 > 83.6912 > 71.209 > 10050765 1 18338517410034018436 10411042 1 18410575058903824647 10835480 77 18410001148268555245 11045515 52 18113898251750598765 11135609 187 17901112129070916652 11963148 33 18337385067233808786 12107183 9 17981050704116420976 12166972 35 17821733823030874358 12236239 1 18060140946593268905 12516196 113 18341330071676457161 12553582 1 18337375094065844923 12760667 363 18342173332570491599 12788726 201 18261950756557796353 13004483 165 18411410700663006442 13140716 1 18341898480549383017 13402501 40 18411138039096616591 13544653 18 18334583455227308880 13685833 64 18335706061537976275 138480 1 15096206817431768873 14341114 176 18410859871086188950 14347332 77 18263077721911926818 14790565 3 17691409612040769641 14866123 147 18196938773544926641 15042514 8 18267585710616299472 15131766 46 14906461287391835088 15196674 1 18410573955239894724 15320467 1 17834114521529504170 15352361 1 18410573993746673479 15927050 60 17549824838501730316 16087824 20 18337954481687828717 17492 89 18267583495130735934 17857418 61 18412261761396790487 1813 80 17603304856010660100 20028762 73 18341327799987976086 20403669 9 18342181050521312127 21033650 10 16588583076706977740 21236236 1 18341895143850553657 21267235 1 18410863152425170943 21279426 13 18335696088465542701 21478907 32 18410293575453665729 21792934 111 18341038632513147065 221490 88 18119253010921705435 22950370 63 18411140246529932419 23522609 53 18123785060186526625 23559900 14 18267578182139678753 24771750 20 17610634385295192901 3004659 81 18186519895617078382 3178227 256 18335154107223040163 335352 9 18410573999049170805 3421961 26 18341048635165048504 350125 39 18411982485448844001 3886686 26 17255088184002203866 4073 2 18115029730951600290 4214541 1 18410856525290607205 46194498 28 17458624574597556197 463206 1 18264209273637418139 465052 167 18343587347441894662 5104073 3 18200589195008794752 5283173 99 18115297882897586701 59755656 215 18409732854794058086 6138700 20 18337671919709397451 9709674 26 18334861666145218154 9981440 41 8826341678374328256 > 502.82 13.58 3.55 0.58 0.45 0.99 0 -8.81 -0.01 -0.46 0 0 0 0 > 1164.744 > 253 > 2 5 10 $$$$