575179 -OEChem-04252405353D 42 44 0 0 0 0 0 0 0999 V2000 5.5188 0.3410 1.6955 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 1.6866 1.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6092 3.3766 0.1948 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -0.3918 -0.1223 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1362 -0.1777 -1.2747 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 -1.1173 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5258 0.5369 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 -1.3248 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 -0.1401 -2.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0443 1.2727 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4747 -0.5447 2.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2027 0.6770 -1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0159 0.2957 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 -0.6725 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2477 -0.2206 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2109 1.6176 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 -2.0652 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4800 1.2232 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 2.1769 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2383 -1.1109 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8829 -2.9574 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0521 -2.4809 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7513 -1.6911 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 -1.8452 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1793 1.3093 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -0.0075 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7442 -1.9544 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 -1.9813 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1040 0.5191 -2.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 -0.7347 -3.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8832 1.9193 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 1.9075 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 0.0277 2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8933 -1.2359 2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 1.3458 -2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5698 1.3054 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1817 -1.1574 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 2.3642 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 -2.5071 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1574 -0.7529 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7314 -4.0272 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8155 -3.1747 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 37 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 575179 > 0.8 > 3 59 39 63 54 65 4 62 1 23 25 64 44 31 19 17 49 9 57 37 32 35 41 42 47 43 24 51 5 13 8 20 34 6 10 27 30 18 61 50 15 48 38 14 22 16 29 58 2 7 60 56 33 21 36 40 55 26 45 46 12 28 11 52 53 > 27 1 -0.56 10 0.28 11 0.28 12 0.37 13 0.07 14 0.03 15 0.09 16 -0.14 17 -0.15 18 0.48 19 0.56 2 -0.57 20 -0.15 21 -0.15 22 -0.15 3 -0.57 37 0.4 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 5 -0.87 6 0.27 7 0.27 8 0.27 > 6.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 6 1 4 7 8 10 11 rings 6 13 14 15 16 18 19 rings 6 14 15 17 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0008C6CB00000003 > 51.9866 > 45.701 > 10319926 262 18342174424151632550 10928967 22 16734097926359096834 114674 6 15665940439763838667 11545043 162 18201169754317748806 11595378 159 18335420188161066670 12035758 1 18270136668825997977 12523318 42 18409443687425061529 12553582 1 18123774177240130255 12596602 18 18114178679250621904 12633257 1 18410848859280750032 12788726 201 18190482612526961551 12892183 10 18410848863691586350 13583140 156 17988066838622527986 13994607 96 12895075154292108063 14081887 123 18341618104952249279 14178342 30 18335140852099474078 14341114 328 18335416907281027104 14420673 8 17976543810840964878 14508693 111 17825672424217179834 14848160 33 14996282509747067990 14950920 106 18190717814164147336 15342168 16 14764636317042498191 15475509 35 16957065995422803443 15537594 2 17386013832249135170 15842332 3 17677353674101401700 16994733 274 16557898985085402185 17349148 13 16877661279666319330 17780758 139 18261943086120576274 1813 80 17095248016258278670 19377110 9 17968379052356801604 20554085 129 18197207045976993697 20645477 70 14562537305777017540 21033648 29 17489588948450422008 21065199 12 18343304747537063286 21065201 7 18340221691031074734 212916 134 18195249906130266333 21304303 282 18046884023745496165 21728266 224 18260545658265326615 21756936 100 17986938839115045964 22122407 14 15338295466758928723 23366157 5 17682414881160186661 23557571 272 18201172008806053982 23559900 14 18199489687311930830 3009799 131 18339633525999891839 339767 52 18041270058406326235 3459 110 17630880697592036195 474 4 13830141576370095734 49207404 50 17918276441803138294 5104073 3 18342464698941404738 573450 72 18260834808195562543 5924683 9 18408879659508850995 633830 44 13901910042242598988 6823239 73 18129119891358064924 7064713 232 18335419024109222706 7097593 13 18187368671159047590 90316 7 18187092719510650173 9862522 239 17751359478648821269 > 425.18 11.68 2.81 1.68 10.72 0.38 -0.21 -0.97 6.11 -4.34 0.43 2.42 -0.09 -0.37 > 903.927 > 235.5 > 2 5 10 $$$$