6099795 -OEChem-05042418243D 51 54 0 0 0 0 0 0 0999 V2000 4.3950 -3.0215 -0.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 -1.1844 -0.4579 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0173 -0.4410 0.0704 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 -1.6106 0.0943 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1843 1.8482 0.0653 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3195 4.0554 0.1552 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 3.8701 0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 -0.0935 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 0.5595 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 -1.4097 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4773 0.7714 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4289 -0.3298 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 2.2220 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7249 0.2823 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 -2.5815 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 2.6946 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 -1.4760 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 0.9301 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6341 -1.3663 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2311 -0.1082 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4393 1.0400 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9464 -1.1545 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8600 1.1866 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4618 -2.6094 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 -1.6614 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7158 0.0348 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1074 0.7171 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3101 3.1327 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -0.7484 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 -3.5484 0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -2.4880 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 -2.8160 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 -3.4650 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 -2.7350 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8028 -2.4670 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 1.8587 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8888 2.0275 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 -1.5588 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 2.0768 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8427 -3.5107 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1341 -2.6145 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0502 -2.6915 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1889 -0.3886 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0199 1.0857 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1076 -0.4644 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 1.3637 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 4.3717 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4353 4.7276 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4369 -3.0601 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 -4.6107 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6935 -3.4712 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 30 1 0 0 0 0 2 29 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 31 1 0 0 0 0 5 9 2 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 28 3 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 28 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 37 1 0 0 0 0 22 25 2 0 0 0 0 22 38 1 0 0 0 0 23 27 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 29 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 6099795 > 0.8 > 2 3 1 4 > 37 1 -0.36 10 -0.04 12 0.1 13 0.06 15 0.14 16 0.27 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 0.09 26 0.14 27 -0.14 28 0.49 29 0.54 3 -0.15 30 0.28 31 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.5 46 0.15 47 0.4 48 0.4 5 -0.62 6 -0.9 7 -0.56 8 0.01 9 0.49 > 2.4 > 11 1 1 acceptor 1 2 acceptor 1 4 donor 1 6 cation 1 6 donor 1 7 acceptor 3 3 5 9 cation 5 3 4 8 9 10 rings 6 12 17 18 19 20 21 rings 6 14 22 23 25 27 29 rings 6 5 8 9 11 13 16 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 7 > 005D135300000002 > 226.0749 > 55.928 > 10050765 1 18194402191766713012 10411042 1 18266740178254537634 10673678 19 17751659868724930724 10838868 158 17246972026931619171 11135609 187 18337394971274938416 11578080 2 13264120764830306836 11963148 33 18409722976159085982 12107183 9 18270974436383163537 12166972 35 18041002829740814716 12236239 1 17846219986026495505 12422481 6 17202761488552829415 12516196 113 18412262830875126811 12838862 33 18339063974534003868 13402501 40 18407760339576159063 13782708 43 17967529091208751955 13862211 1 18410575080500266290 14790565 3 18410860962240172557 15042514 8 17907013981101853978 15183329 4 18410576167448784611 15196674 1 18410575076368647383 15400415 2 17546446039096391049 15927050 60 17981043325837639062 16087824 20 18339364050898568165 17492 89 18123188996794700526 17844677 252 18340494443298237873 18681886 176 18342733048651143427 19591789 44 18410572885898487613 20028762 73 18273496766763432758 21267235 1 18412270527372079775 21279426 13 18263923246284946253 21478907 32 18338517417801000864 21781055 127 17060351691628054315 21792934 111 18339910520370729120 221357 26 18408600357954390917 22393880 68 18187071859307666877 23522609 53 18122658052230830149 23559900 14 18338791312961819817 24771293 8 18057586858776823088 24771750 20 17973175203307311860 3004659 81 18187083953766702366 3178227 256 18337121128708067475 335352 9 18411139151318553628 3421961 26 18412824715708638600 350125 39 18410013243096576397 4073 2 18114186392701000163 4093350 32 16988571251239029620 4144715 1 18189623911732316355 46194498 28 17603867844407998685 465052 167 18201443588146570246 484989 97 18263092152775435058 5104073 3 18272368624893548889 59755656 215 18335986389130872814 6138700 20 18410295787382785726 > 580.74 16.2 4.13 0.66 18.66 1.74 -0.03 -8.74 1.64 -4.3 -0.64 -0.22 -0.13 -0.14 > 1288.537 > 309.5 > 2 5 10 $$$$