56522678 -OEChem-05032421423D 52 55 0 0 0 0 0 0 0999 V2000 0.4604 -0.8550 2.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 -1.2263 0.2361 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 -0.6003 0.4374 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0267 -0.5570 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2000 -0.6936 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6465 0.9191 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6931 -1.3196 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 -1.2998 1.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 -2.0784 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9449 -0.2772 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3202 -1.3187 0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 -1.4951 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2552 0.1566 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1571 0.3169 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2292 1.7028 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3024 -1.8275 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7195 1.4718 2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1817 0.3407 -1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1359 -2.4291 1.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8425 1.1817 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2167 0.1933 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 3.0393 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3619 -1.9512 -1.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 2.8082 2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7562 1.3674 -2.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 1.7798 -2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3191 -0.9407 -2.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 3.5919 1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 -1.5422 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 -2.3644 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4038 -0.8972 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 -1.2655 2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0959 -2.4029 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5946 -3.0028 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 -0.5050 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1316 1.2007 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 1.2896 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5916 -2.6460 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 0.9096 3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 0.0304 -2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1575 -3.4598 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1056 -2.2167 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -2.3607 2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8624 1.5036 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9662 0.9764 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5582 3.6488 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4458 -2.8371 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 3.2397 3.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 1.8476 -3.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4926 2.5792 -2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1458 -1.0384 -2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6895 4.6324 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 29 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 14 2 0 0 0 0 5 16 1 0 0 0 0 6 15 2 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 21 1 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 16 23 2 0 0 0 0 16 38 1 0 0 0 0 17 24 2 0 0 0 0 17 39 1 0 0 0 0 18 25 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 26 1 0 0 0 0 20 44 1 0 0 0 0 21 27 2 0 0 0 0 21 45 1 0 0 0 0 22 28 2 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 28 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 56522678 > 0.8 > 1 60 84 30 72 83 70 27 21 41 86 33 68 37 91 20 56 75 78 50 62 101 17 38 94 6 40 58 76 42 54 55 29 97 5 15 57 69 34 81 12 11 44 87 92 100 90 35 93 8 2 36 7 59 16 61 18 96 67 46 19 95 48 14 65 102 51 88 28 64 49 77 98 26 13 9 73 53 82 22 89 32 43 71 31 66 24 79 47 80 4 74 52 63 45 99 39 25 23 85 3 10 > 42 1 -0.57 11 0.57 12 -0.33 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.73 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.37 3 0.03 35 0.27 36 0.15 37 0.15 38 0.15 39 0.15 4 0.59 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.14 50 0.15 51 0.15 52 0.15 6 -0.14 7 -0.18 9 0.24 > 6 > 8 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 5 3 7 10 12 13 rings 6 10 13 18 20 25 26 rings 6 5 14 16 21 23 27 rings 6 6 15 17 22 24 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 035E77B600000001 > 77.4654 > 40.689 > 10692045 39 13552010197461411304 11725454 13 15140674765931197467 12156800 1 16666502175933614868 12160290 23 17913231787855326265 12166972 35 18187915145644346866 12553582 1 18130521819758797487 12788726 201 18271815579456939065 13583140 156 16081385050251607552 13782708 43 16128112078492837436 13911987 19 18337963392858381135 14068700 675 18265029393743092162 14251757 17 16877939456007848557 14910302 57 17059784299396274870 15420108 30 16966027633120739480 15484559 13 14815245007761640638 16992727 255 18124297321922241189 17349148 13 18188486874379227898 17809404 112 16009042691450437556 1813 80 17417525921447793327 19026451 147 18058447788754440692 192875 21 18114458972794710890 20511986 3 18262784242216657788 20600515 1 17345739906687129983 20715895 44 17676478407237833741 21033648 29 15574720209405465238 212916 134 12901539139969891287 21315764 21 17313105280235054372 2132832 1 18116418263997819986 21864079 5 18118710750142312048 235170 7 16558759983713560292 23557571 272 17203328866749199648 23559900 14 17676483935051096002 3298306 158 17480012437932328249 532947 4 17912072051943093401 57527295 17 18265050409160073983 6669772 16 17763174044168173285 6786 2 15906340419903839545 7471813 234 18336533946332623982 > 560.4 10.6 3.22 2.68 0.87 2.41 -0.17 -3.78 -6.3 -0.59 1.36 0.3 0.47 -4 > 1234.088 > 301.2 > 2 5 10 $$$$