46948400 -OEChem-05102420583D 48 51 0 0 0 0 0 0 0999 V2000 -4.6299 4.3925 0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1020 2.2179 1.2958 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9517 -5.3225 0.6091 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 -1.4495 -0.2634 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8843 -3.6468 -0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 -4.0463 0.2524 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8303 -1.6035 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 -2.7245 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6067 -0.3510 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 -0.2802 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4621 -2.8106 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 -0.5235 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2013 -1.6838 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0514 -2.9592 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3995 0.8929 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3972 0.0668 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 -0.0712 -1.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 1.1094 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 0.9574 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 2.0045 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9504 0.9714 -2.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5801 1.5615 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3112 2.1333 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7366 3.1804 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8986 3.2449 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9601 1.7253 1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3653 -4.2573 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2576 1.7813 2.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1502 5.4902 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2758 0.6463 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2738 -1.6697 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9920 -3.4805 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 -0.3027 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5617 -0.5202 -2.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 -4.8570 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9023 0.1217 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1062 1.9903 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 1.3243 -3.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 2.3753 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 2.1798 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3632 4.0036 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9821 -3.3574 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4948 0.8818 3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 1.8771 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6033 2.6647 3.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1718 5.8346 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 5.2565 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8514 6.3187 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 29 1 0 0 0 0 2 26 2 0 0 0 0 3 27 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 6 35 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 24 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 26 28 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 46948400 > 0.8 > 4 26 16 18 22 25 19 8 21 2 10 20 9 24 15 17 11 14 6 23 12 7 3 13 1 5 > 42 1 -0.36 10 -0.18 11 0.15 12 0.05 13 -0.15 14 0.08 15 0.03 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.42 27 0.57 28 0.06 29 0.28 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.06 5 -0.57 6 -0.54 7 -0.2 8 0.14 9 -0.03 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 3 4 5 8 cation 5 4 5 7 8 14 rings 6 12 16 17 18 21 22 rings 6 15 19 20 23 24 25 rings 6 4 8 9 10 11 13 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02CC603000000004 > 100.8982 > 45.786 > 10074138 170 18261109733537265979 102385 1 18410856529671204870 10411042 1 17905901627306507607 10670039 82 18191321566296259750 10675989 125 17839456696420379200 10937287 8 18265899055927097781 11059845 2 18265027203826476808 11720765 8 17341823218983593134 12107183 9 18263065640817698954 12788726 201 17900269903031417434 13140716 1 18048322437940828867 13878862 14 17684639940423247125 13955234 65 17617381680591428729 13965767 371 18114734916143798732 14028597 1 17677321857274369195 14178342 30 18335983163953149494 14468879 13 18189069624131838785 14725015 67 18053092110755069050 14790565 3 18193566571492865469 14848178 96 18195813955352930025 14932701 244 17771597278257954445 15961568 22 17332243607715187180 16067690 210 17899975225109001000 16087824 20 18337965580199625043 16988056 13 17257084874942041188 19053607 189 18117000987686494428 19427546 62 18047761391142859031 21033648 29 18338522928228717524 21049683 118 18189044314142531051 21133410 221 17198508784469025328 21591340 35 17912645701018836272 22122407 14 17409379373663701521 23558518 356 18260270750093892138 23559900 14 17614568038746432177 23845131 108 18337388215496460497 24771293 8 17553773154275772827 3178227 256 17688330992256531531 3187 122 18121770900907015097 376196 1 18198336265207389783 3886686 26 18191845861481687994 469060 322 18121516905295212187 508706 21 18270676584099891312 5252454 2 18269297714866367192 57124632 79 18193551164965522904 653340 110 18339364179119209438 6695519 79 18197235659128098729 7808743 9 18336278924244534868 9658208 31 18340219496149649484 9777508 108 18411139138428376551 9849439 229 18337948983106153957 9896288 288 18336254752342751058 > 564.26 11.28 7.21 1.49 5.54 3.64 -0.31 -13.3 -2.51 -12.45 -0.56 2.7 -1.15 2.53 > 1249.33 > 303.7 > 2 5 10 $$$$